CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191507_p0 (2533839)

Formula C₅₄H₆₈ClN₁₁O₉S₂

MW 1114.77

InChIKey XLHUTGSFYAKXCO-WUMBVFJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 145

Number_Heavy_Atoms 77

Number_Rings 8

Number_Bonds 152

Rotat_Bonds 29

Unbranched_Chain 11

Chiral_Centers 3

ONatoms 20

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 5.6

logP 7.8692

PSA 288.15

MR 306.985

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.10001

PM7_Total_Energy_ev -12875.4482

PM7_Electronic_Energy_ev -201613.56852

PM7_Dipole_Debye 9.72675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 843.93

PM7_COSMO_Volue_cubic_ang 1357.54

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 3.193654219077568

OPENEYE_Name ~{N}-(2-chloro-6-methyl-phenyl)-2-[[6-[4-[2-[2-[2-[2-[4-[2-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide

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)NC)C

Canonical_SMILES CN[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)/f/h61-63H

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)/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:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.8595,-7.6695,0;-13.9943,6.5798,0;-15.4943,5.7079,0;2.8654,-7.5609,0;-13.4892,5.7107,0;-14.9892,4.8389,0;4.4513,-6.857,0;;3.3199,-2.3344,0;-14.0052,8.4148,0;-14.9943,6.574,0;2.4571,-6.648,0;3.0489,-5.8355,0;-13.9841,4.8358,0;4.0491,-5.9359,0;-14.9993,8.306,0;2.8187,-3.1998,0;0,1.0051,0;.8674,-.4976,0;-14.6663,9.8933,0;1.7348,1.0051,0;1.7334,-1.9976,0;-15.4968,7.4386,0;3.227,-4.1126,0;-3.4787,3.0002,0;-12.7327,9.481,0;-11.043,11.1771,0;-10.0898,6.4658,0;-9.8523,7.4373,0;-11.0482,6.1803,0;-14.2767,12.4315,0;-15.0846,11.8396,0;-10.5805,8.1301,0;-11.7764,6.8731,0;-13.467,11.8448,0;-1.7306,.9977,0;-.8676,2.5026,0;-2.6025,1.4977,0;-1.7395,3.0026,0;-14.7737,10.8875,0;-11.5463,7.8516,0;1.4626,-6.5437,0;2.6023,1.5026,0;-10.159,12.281,0;-12.1787,13.5667,0;-3.4816,4.0002,0;-12.4816,3.9741,0;-5.4816,3.9944,0;-11.4816,3.977,0;-6.4816,3.9915,0;-9.4816,3.9828,0;-8.4816,3.9857,0;-11.7388,9.591,0;-11.1529,12.171,0;2.6489,-1.5911,0;-15.408,9.2202,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-2.6112,2.5027,0;-13.7691,10.8911,0;2.6406,-4.9226,0;.8674,-1.4976,0;-11.8487,10.5849,0;-11.2629,13.165,0;-16.4968,7.4357,0;4.2217,-4.2154,0;-4.3433,2.4977,0;-13.1344,8.5652,0;-10.1272,10.7754,0;-13.4816,3.9713,0;-4.4816,3.9973,0;-10.4816,3.9799,0;-7.4816,3.9886,0;-13.7954,9.3928,0;1.8394,-2.9964,0;4.6379,-5.1276,0;4.0616,-8.1268,0;-13.7462,7.0139,0;-15.9943,5.7072,0;2.571,-7.965,0;-12.9892,5.7136,0;-15.2392,4.4059,0;4.9484,-6.9114,0;-.4327,-.2506,0;3.8172,-2.2821,0;-13.6702,8.0436,0;-10.0333,5.969,0;-9.5908,6.4342,0;-9.3944,7.2364,0;-9.5754,7.8536,0;-11.4502,5.883,0;-10.8248,5.7329,0;-14.6124,12.802,0;-13.943,12.8038,0;-15.5409,11.6351,0;-15.336,12.2718,0;-10.1776,8.4262,0;-10.8013,8.5787,0;-12.2355,7.0713,0;-12.0521,6.456,0;-13.2184,12.2786,0;-13.0091,11.6439,0;-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;-15.2625,10.7825,0;-12.0454,7.8818,0;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;-10.104,11.784,0;-10.214,12.778,0;-9.662,12.336,0;-11.9778,14.0246,0;-12.3795,13.1088,0;-12.6366,13.7675,0;-2.9816,4.0016,0;-3.483,4.5002,0;-12.4801,3.4742,0;-12.483,4.4741,0;-5.483,4.4944,0;-5.4802,3.4944,0;-11.483,4.477,0;-11.4801,3.477,0;-6.4801,3.4915,0;-6.483,4.4915,0;-9.4801,3.4828,0;-9.483,4.4828,0;-8.483,4.4857,0;-8.4801,3.4857,0;-11.2418,9.6459,0;-11.6499,12.116,0;2.1433,-4.8712,0;.4344,-1.7476,0;-12.3066,10.7857,0;-10.86,13.4611,0;

Duplicates CHEMBL5191507_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191507_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191507_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191507_p0.sdf

Formula	C₅₄H₆₈ClN₁₁O₉S₂
MW	1114.77
InChIKey	XLHUTGSFYAKXCO-WUMBVFJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	145
Number_Heavy_Atoms	77
Number_Rings	8
Number_Bonds	152
Rotat_Bonds	29
Unbranched_Chain	11
Chiral_Centers	3
ONatoms	20
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	5.6
logP	7.8692
PSA	288.15
MR	306.985
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.10001
PM7_Total_Energy_ev	-12875.4482
PM7_Electronic_Energy_ev	-201613.56852
PM7_Dipole_Debye	9.72675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	843.93
PM7_COSMO_Volue_cubic_ang	1357.54
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	3.193654219077568
OPENEYE_Name	~{N}-(2-chloro-6-methyl-phenyl)-2-[[6-[4-[2-[2-[2-[2-[4-[2-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazole-5-carboxamide
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)NC)C
Canonical_SMILES	CN[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)/f/h61-63H
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)/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:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.8595,-7.6695,0;-13.9943,6.5798,0;-15.4943,5.7079,0;2.8654,-7.5609,0;-13.4892,5.7107,0;-14.9892,4.8389,0;4.4513,-6.857,0;;3.3199,-2.3344,0;-14.0052,8.4148,0;-14.9943,6.574,0;2.4571,-6.648,0;3.0489,-5.8355,0;-13.9841,4.8358,0;4.0491,-5.9359,0;-14.9993,8.306,0;2.8187,-3.1998,0;0,1.0051,0;.8674,-.4976,0;-14.6663,9.8933,0;1.7348,1.0051,0;1.7334,-1.9976,0;-15.4968,7.4386,0;3.227,-4.1126,0;-3.4787,3.0002,0;-12.7327,9.481,0;-11.043,11.1771,0;-10.0898,6.4658,0;-9.8523,7.4373,0;-11.0482,6.1803,0;-14.2767,12.4315,0;-15.0846,11.8396,0;-10.5805,8.1301,0;-11.7764,6.8731,0;-13.467,11.8448,0;-1.7306,.9977,0;-.8676,2.5026,0;-2.6025,1.4977,0;-1.7395,3.0026,0;-14.7737,10.8875,0;-11.5463,7.8516,0;1.4626,-6.5437,0;2.6023,1.5026,0;-10.159,12.281,0;-12.1787,13.5667,0;-3.4816,4.0002,0;-12.4816,3.9741,0;-5.4816,3.9944,0;-11.4816,3.977,0;-6.4816,3.9915,0;-9.4816,3.9828,0;-8.4816,3.9857,0;-11.7388,9.591,0;-11.1529,12.171,0;2.6489,-1.5911,0;-15.408,9.2202,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-2.6112,2.5027,0;-13.7691,10.8911,0;2.6406,-4.9226,0;.8674,-1.4976,0;-11.8487,10.5849,0;-11.2629,13.165,0;-16.4968,7.4357,0;4.2217,-4.2154,0;-4.3433,2.4977,0;-13.1344,8.5652,0;-10.1272,10.7754,0;-13.4816,3.9713,0;-4.4816,3.9973,0;-10.4816,3.9799,0;-7.4816,3.9886,0;-13.7954,9.3928,0;1.8394,-2.9964,0;4.6379,-5.1276,0;4.0616,-8.1268,0;-13.7462,7.0139,0;-15.9943,5.7072,0;2.571,-7.965,0;-12.9892,5.7136,0;-15.2392,4.4059,0;4.9484,-6.9114,0;-.4327,-.2506,0;3.8172,-2.2821,0;-13.6702,8.0436,0;-10.0333,5.969,0;-9.5908,6.4342,0;-9.3944,7.2364,0;-9.5754,7.8536,0;-11.4502,5.883,0;-10.8248,5.7329,0;-14.6124,12.802,0;-13.943,12.8038,0;-15.5409,11.6351,0;-15.336,12.2718,0;-10.1776,8.4262,0;-10.8013,8.5787,0;-12.2355,7.0713,0;-12.0521,6.456,0;-13.2184,12.2786,0;-13.0091,11.6439,0;-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;-15.2625,10.7825,0;-12.0454,7.8818,0;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;-10.104,11.784,0;-10.214,12.778,0;-9.662,12.336,0;-11.9778,14.0246,0;-12.3795,13.1088,0;-12.6366,13.7675,0;-2.9816,4.0016,0;-3.483,4.5002,0;-12.4801,3.4742,0;-12.483,4.4741,0;-5.483,4.4944,0;-5.4802,3.4944,0;-11.483,4.477,0;-11.4801,3.477,0;-6.4801,3.4915,0;-6.483,4.4915,0;-9.4801,3.4828,0;-9.483,4.4828,0;-8.483,4.4857,0;-8.4801,3.4857,0;-11.2418,9.6459,0;-11.6499,12.116,0;2.1433,-4.8712,0;.4344,-1.7476,0;-12.3066,10.7857,0;-10.86,13.4611,0;
Duplicates	CHEMBL5191507_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191507_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191507_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191507_p0.sdf