CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191507_p7 (2533840)

Formula C₅₄H₆₉ClN₁₁O₉S₂

MW 1115.78

InChIKey XLHUTGSFYAKXCO-ROFDXLLHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 146

Number_Heavy_Atoms 77

Number_Rings 8

Number_Bonds 153

Rotat_Bonds 29

Unbranched_Chain 11

Chiral_Centers 3

ONatoms 20

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 5.6

logP 6.4521

PSA 292.73

MR 308.243

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.33461

PM7_Total_Energy_ev -12883.17823

PM7_Electronic_Energy_ev -203008.59941

PM7_Dipole_Debye 25.02998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.557

PM7_LUMO_Energy_ev -3.386

PM7_COSMO_Area_square_ang 843.47

PM7_COSMO_Volue_cubic_ang 1344.85

PM7_Electron_Affinity_ev 3.386

PM7_Ionization_Energy_ev 10.557

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -6.9715

PM7_Electronigativity_ev 6.9715

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 6.777550167340678

OPENEYE_Name [(1~{S})-2-[[(1~{S})-2-[(2~{S})-2-[4-[4-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methyl-phenyl)carbamoyl]thiazol-2-yl]amino]-2-methyl-pyrimidin-4-yl]piperazin-1-yl]-2-oxo-ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1cc(c(c(c1)Cl)NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)C(=O)COCCOCCOCCOc5ccc(cc5)C(=O)c6csc(n6)C7CCCN7C(=O)C(C8CCCCC8)NC(=O)C(C)[NH2+]C)C

Canonical_SMILES C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1ccc(cc1)OCCOCCOCCOCC(=O)N1CCN(CC1)c1nc(C)nc(c1)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl)C1CCCCC1)C

InChI 1/C54H68ClN11O9S2/c1-34-10-8-13-40(55)47(34)62-51(70)43-31-57-54(77-43)61-44-30-45(59-36(3)58-44)64-20-22-65(23-21-64)46(67)32-74-27-26-72-24-25-73-28-29-75-39-17-15-38(16-18-39)49(68)41-33-76-52(60-41)42-14-9-19-66(42)53(71)48(37-11-6-5-7-12-37)63-50(69)35(2)56-4/h8,10,13,15-18,30-31,33,35,37,42,48,56H,5-7,9,11-12,14,19-29,32H2,1-4H3,(H,62,70)(H,63,69)(H,57,58,59,61)/p+1/fC54H69ClN11O9S2/h56,61-63H/q+1

InChI_3D 1S/C54H68ClN11O9S2/c1-34-10-8-13-40(55)47(34)62-51(70)43-31-57-54(77-43)61-44-30-45(59-36(3)58-44)64-20-22-65(23-21-64)46(67)32-74-27-26-72-24-25-73-28-29-75-39-17-15-38(16-18-39)49(68)41-33-76-52(60-41)42-14-9-19-66(42)53(71)48(37-11-6-5-7-12-37)63-50(69)35(2)56-4/h8,10,13,15-18,30-31,33,35,37,42,48,56H,5-7,9,11-12,14,19-29,32H2,1-4H3,(H,62,70)(H,63,69)(H,57,58,59,61)/p+1/t35-,42-,48-/m0/s1

AuxInfo 1/1/N:42,44,43,45,28,29,30,1,31,4,33,34,7,32,2,3,5,6,35,36,37,38,39,52,51,50,48,49,47,8,9,46,10,12,54,21,41,11,14,15,16,40,17,19,18,25,13,53,23,27,24,20,26,22,77,65,55,58,57,56,63,62,64,59,60,61,68,66,70,67,69,74,73,72,71,75,76/E:(6,7)(11,12)(15,16)(17,18)(20,21)(22,23)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;;s2d3;s4;d12;s5d6;d7s13;d10;d9;d8;s8;;;;s11s16;s17;;;;;s28;s28;;s31;s29;s30;s31;;;s36;s37;s20s32;s33s34;s12;s21;;;s25;;;s47;s48;;s51;s26s41;s27s44;s9d22;s16d20;s18d21;d19s21;s18s36s37;s25s38s39;s26s35s40;s13s24;s19s22;s27s53;s45s54;d23;d24;d25;d26;d27;s14s47;s46s48;s49s51;s50s52;s10s20;s17s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s62;s63;s64;s65;s65;/rC:3.8595,-7.6695,0;-.902,14.5128,0;-1.7738,16.0129,0;2.8654,-7.5609,0;-1.7711,14.0077,0;-2.6429,15.5078,0;4.4513,-6.857,0;;3.3199,-2.3344,0;.933,14.5237,0;-.9078,15.5128,0;2.4571,-6.648,0;3.0489,-5.8355,0;-2.6459,14.5026,0;4.0491,-5.9359,0;.8243,15.5178,0;2.8187,-3.1998,0;0,1.0051,0;.8674,-.4976,0;2.4115,15.1848,0;1.7348,1.0051,0;1.7334,-1.9976,0;-.0432,16.0153,0;3.227,-4.1126,0;-3.4787,3.0002,0;1.9992,13.2513,0;.7135,11.2316,0;3.7582,9.1322,0;3.9957,10.1036,0;2.7998,8.8466,0;4.9497,14.7953,0;4.3578,15.6032,0;3.2674,10.7965,0;2.0715,9.5395,0;4.363,13.9855,0;-1.7306,.9977,0;-.8676,2.5026,0;-2.6025,1.4977,0;-1.7395,3.0026,0;3.4058,15.2922,0;2.3017,10.5179,0;1.4626,-6.5437,0;2.6023,1.5026,0;-.3904,12.1155,0;-.0604,9.1337,0;-3.4816,4.0002,0;-3.5076,13.0001,0;-3.4874,6.0001,0;-3.5047,12.0001,0;-3.4903,7.0001,0;-3.4989,10.0001,0;-3.496,9.0001,0;2.1092,12.2573,0;-.2804,11.1216,0;2.6489,-1.5911,0;1.7385,15.9266,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-2.6112,2.5027,0;3.4093,14.2876,0;2.6406,-4.9226,0;.8674,-1.4976,0;1.1153,12.1473,0;-.1704,10.1277,0;-.0461,17.0153,0;4.2217,-4.2154,0;-4.3433,2.4977,0;1.0835,13.653,0;1.3058,10.4258,0;-3.5105,14.0001,0;-3.4845,5.0001,0;-3.5018,11.0001,0;-3.4932,8.0001,0;1.911,14.314,0;1.8394,-2.9964,0;4.6379,-5.1276,0;4.0616,-8.1268,0;-.4679,14.2647,0;-1.7745,16.5129,0;2.571,-7.965,0;-1.7681,13.5077,0;-3.0759,15.7578,0;4.9484,-6.9114,0;-.4327,-.2506,0;3.8172,-2.2821,0;.5618,14.1887,0;3.8146,8.6354,0;4.2572,9.1006,0;4.4536,9.9028,0;4.2726,10.5199,0;2.3978,8.5493,0;3.0232,8.3993,0;5.3202,15.131,0;5.322,14.4615,0;4.1534,16.0595,0;4.7901,15.8545,0;3.6703,11.0926,0;3.0467,11.2451,0;1.6125,9.7376,0;1.7959,9.1224,0;4.7969,13.737,0;4.1621,13.5277,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;3.3007,15.781,0;1.8026,10.5481,0;1.5147,-6.0464,0;1.4104,-7.0409,0;.9653,-6.4915,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;.1066,12.1705,0;-.8873,12.0605,0;-.4454,12.6125,0;-.5574,9.0787,0;.4365,9.1887,0;-.0054,8.6368,0;-3.9816,3.9987,0;-2.9816,4.0016,0;-4.0076,12.9987,0;-3.0076,13.0016,0;-2.9874,6.0016,0;-3.9874,5.9987,0;-3.0047,12.0016,0;-4.0047,11.9987,0;-3.9903,6.9987,0;-2.9903,7.0016,0;-3.9989,9.9987,0;-2.9989,10.0016,0;-2.9961,9.0016,0;-3.996,8.9987,0;2.6062,12.3123,0;-.7774,11.0666,0;2.1433,-4.8712,0;.4344,-1.7476,0;.8192,12.5502,0;.3266,10.1827,0;-.6674,10.0727,0;

Duplicates CHEMBL5191507_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191507_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191507_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191507_p7.sdf

Formula	C₅₄H₆₉ClN₁₁O₉S₂
MW	1115.78
InChIKey	XLHUTGSFYAKXCO-ROFDXLLHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	146
Number_Heavy_Atoms	77
Number_Rings	8
Number_Bonds	153
Rotat_Bonds	29
Unbranched_Chain	11
Chiral_Centers	3
ONatoms	20
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	5.6
logP	6.4521
PSA	292.73
MR	308.243
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.33461
PM7_Total_Energy_ev	-12883.17823
PM7_Electronic_Energy_ev	-203008.59941
PM7_Dipole_Debye	25.02998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.557
PM7_LUMO_Energy_ev	-3.386
PM7_COSMO_Area_square_ang	843.47
PM7_COSMO_Volue_cubic_ang	1344.85
PM7_Electron_Affinity_ev	3.386
PM7_Ionization_Energy_ev	10.557
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-6.9715
PM7_Electronigativity_ev	6.9715
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	6.777550167340678
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-2-[(2~{S})-2-[4-[4-[2-[2-[2-[2-[4-[6-[[5-[(2-chloro-6-methyl-phenyl)carbamoyl]thiazol-2-yl]amino]-2-methyl-pyrimidin-4-yl]piperazin-1-yl]-2-oxo-ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc(c(c(c1)Cl)NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)C(=O)COCCOCCOCCOc5ccc(cc5)C(=O)c6csc(n6)C7CCCN7C(=O)C(C8CCCCC8)NC(=O)C(C)[NH2+]C)C
Canonical_SMILES	C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1ccc(cc1)OCCOCCOCCOCC(=O)N1CCN(CC1)c1nc(C)nc(c1)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl)C1CCCCC1)C
InChI	1/C54H68ClN11O9S2/c1-34-10-8-13-40(55)47(34)62-51(70)43-31-57-54(77-43)61-44-30-45(59-36(3)58-44)64-20-22-65(23-21-64)46(67)32-74-27-26-72-24-25-73-28-29-75-39-17-15-38(16-18-39)49(68)41-33-76-52(60-41)42-14-9-19-66(42)53(71)48(37-11-6-5-7-12-37)63-50(69)35(2)56-4/h8,10,13,15-18,30-31,33,35,37,42,48,56H,5-7,9,11-12,14,19-29,32H2,1-4H3,(H,62,70)(H,63,69)(H,57,58,59,61)/p+1/fC54H69ClN11O9S2/h56,61-63H/q+1
InChI_3D	1S/C54H68ClN11O9S2/c1-34-10-8-13-40(55)47(34)62-51(70)43-31-57-54(77-43)61-44-30-45(59-36(3)58-44)64-20-22-65(23-21-64)46(67)32-74-27-26-72-24-25-73-28-29-75-39-17-15-38(16-18-39)49(68)41-33-76-52(60-41)42-14-9-19-66(42)53(71)48(37-11-6-5-7-12-37)63-50(69)35(2)56-4/h8,10,13,15-18,30-31,33,35,37,42,48,56H,5-7,9,11-12,14,19-29,32H2,1-4H3,(H,62,70)(H,63,69)(H,57,58,59,61)/p+1/t35-,42-,48-/m0/s1
AuxInfo	1/1/N:42,44,43,45,28,29,30,1,31,4,33,34,7,32,2,3,5,6,35,36,37,38,39,52,51,50,48,49,47,8,9,46,10,12,54,21,41,11,14,15,16,40,17,19,18,25,13,53,23,27,24,20,26,22,77,65,55,58,57,56,63,62,64,59,60,61,68,66,70,67,69,74,73,72,71,75,76/E:(6,7)(11,12)(15,16)(17,18)(20,21)(22,23)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNN+OOOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;;s2d3;s4;d12;s5d6;d7s13;d10;d9;d8;s8;;;;s11s16;s17;;;;;s28;s28;;s31;s29;s30;s31;;;s36;s37;s20s32;s33s34;s12;s21;;;s25;;;s47;s48;;s51;s26s41;s27s44;s9d22;s16d20;s18d21;d19s21;s18s36s37;s25s38s39;s26s35s40;s13s24;s19s22;s27s53;s45s54;d23;d24;d25;d26;d27;s14s47;s46s48;s49s51;s50s52;s10s20;s17s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s54;s62;s63;s64;s65;s65;/rC:3.8595,-7.6695,0;-.902,14.5128,0;-1.7738,16.0129,0;2.8654,-7.5609,0;-1.7711,14.0077,0;-2.6429,15.5078,0;4.4513,-6.857,0;;3.3199,-2.3344,0;.933,14.5237,0;-.9078,15.5128,0;2.4571,-6.648,0;3.0489,-5.8355,0;-2.6459,14.5026,0;4.0491,-5.9359,0;.8243,15.5178,0;2.8187,-3.1998,0;0,1.0051,0;.8674,-.4976,0;2.4115,15.1848,0;1.7348,1.0051,0;1.7334,-1.9976,0;-.0432,16.0153,0;3.227,-4.1126,0;-3.4787,3.0002,0;1.9992,13.2513,0;.7135,11.2316,0;3.7582,9.1322,0;3.9957,10.1036,0;2.7998,8.8466,0;4.9497,14.7953,0;4.3578,15.6032,0;3.2674,10.7965,0;2.0715,9.5395,0;4.363,13.9855,0;-1.7306,.9977,0;-.8676,2.5026,0;-2.6025,1.4977,0;-1.7395,3.0026,0;3.4058,15.2922,0;2.3017,10.5179,0;1.4626,-6.5437,0;2.6023,1.5026,0;-.3904,12.1155,0;-.0604,9.1337,0;-3.4816,4.0002,0;-3.5076,13.0001,0;-3.4874,6.0001,0;-3.5047,12.0001,0;-3.4903,7.0001,0;-3.4989,10.0001,0;-3.496,9.0001,0;2.1092,12.2573,0;-.2804,11.1216,0;2.6489,-1.5911,0;1.7385,15.9266,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-2.6112,2.5027,0;3.4093,14.2876,0;2.6406,-4.9226,0;.8674,-1.4976,0;1.1153,12.1473,0;-.1704,10.1277,0;-.0461,17.0153,0;4.2217,-4.2154,0;-4.3433,2.4977,0;1.0835,13.653,0;1.3058,10.4258,0;-3.5105,14.0001,0;-3.4845,5.0001,0;-3.5018,11.0001,0;-3.4932,8.0001,0;1.911,14.314,0;1.8394,-2.9964,0;4.6379,-5.1276,0;4.0616,-8.1268,0;-.4679,14.2647,0;-1.7745,16.5129,0;2.571,-7.965,0;-1.7681,13.5077,0;-3.0759,15.7578,0;4.9484,-6.9114,0;-.4327,-.2506,0;3.8172,-2.2821,0;.5618,14.1887,0;3.8146,8.6354,0;4.2572,9.1006,0;4.4536,9.9028,0;4.2726,10.5199,0;2.3978,8.5493,0;3.0232,8.3993,0;5.3202,15.131,0;5.322,14.4615,0;4.1534,16.0595,0;4.7901,15.8545,0;3.6703,11.0926,0;3.0467,11.2451,0;1.6125,9.7376,0;1.7959,9.1224,0;4.7969,13.737,0;4.1621,13.5277,0;-1.4074,.6162,0;-2.0506,.6135,0;-.6975,2.9728,0;-.3751,2.4163,0;-2.7713,1.0271,0;-3.0955,1.5812,0;-2.0605,3.386,0;-1.4185,3.386,0;3.3007,15.781,0;1.8026,10.5481,0;1.5147,-6.0464,0;1.4104,-7.0409,0;.9653,-6.4915,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;.1066,12.1705,0;-.8873,12.0605,0;-.4454,12.6125,0;-.5574,9.0787,0;.4365,9.1887,0;-.0054,8.6368,0;-3.9816,3.9987,0;-2.9816,4.0016,0;-4.0076,12.9987,0;-3.0076,13.0016,0;-2.9874,6.0016,0;-3.9874,5.9987,0;-3.0047,12.0016,0;-4.0047,11.9987,0;-3.9903,6.9987,0;-2.9903,7.0016,0;-3.9989,9.9987,0;-2.9989,10.0016,0;-2.9961,9.0016,0;-3.996,8.9987,0;2.6062,12.3123,0;-.7774,11.0666,0;2.1433,-4.8712,0;.4344,-1.7476,0;.8192,12.5502,0;.3266,10.1827,0;-.6674,10.0727,0;
Duplicates	CHEMBL5191507_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191507_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191507_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191507_p7.sdf