CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185117_p7 (2526882)

Formula C₅₁H₆₇N₁₀O₇S₂

MW 996.27

InChIKey CTMIQTSKAZXRFZ-DOANYRBFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 137

Number_Heavy_Atoms 70

Number_Rings 7

Number_Bonds 143

Rotat_Bonds 29

Unbranched_Chain 10

Chiral_Centers 3

ONatoms 17

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 6.47

logP 6.9856

PSA 271.98

MR 278.335

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.53452

PM7_Total_Energy_ev -11443.70469

PM7_Electronic_Energy_ev -176684.27531

PM7_Dipole_Debye 39.8247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.932

PM7_LUMO_Energy_ev -3.713

PM7_COSMO_Area_square_ang 760.17

PM7_COSMO_Volue_cubic_ang 1250.76

PM7_Electron_Affinity_ev 3.713

PM7_Ionization_Energy_ev 9.932

PM7_Energy_Gap_ev 6.219

PM7_Global_Hardness_ev 3.1095

PM7_Global_Softness_ev 0.32159511175430133

PM7_Chemical_Potential_ev -6.8225

PM7_Electronigativity_ev 6.8225

PM7_Back_Donation_Energy_ev -0.777375

PM7_Electrophilicity_ev 7.4845644396205175

OPENEYE_Name [(1~{S})-2-[[(1~{S})-1-cyclohexyl-2-[(2~{S})-2-[4-[3-[2-[2-[2-[[4-[4-[[[4-(isobutylamino)pyrimidin-2-yl]amino]methyl]thiazol-2-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]benzoyl]thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1cc(cc(c1)OCCOCCOCCNC(=O)c2ccc(cc2)c3nc(cs3)CNc4nccc(n4)NCC(C)C)C(=O)c5csc(n5)C6CCCN6C(=O)C(C7CCCCC7)NC(=O)C(C)[NH2+]C

Canonical_SMILES C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1cccc(c1)OCCOCCOCCNC(=O)c1ccc(cc1)c1scc(n1)CNc1nccc(n1)NCC(C)C)C1CCCCC1)C

InChI 1/C51H66N10O7S2/c1-33(2)29-55-43-19-20-54-51(59-43)56-30-39-31-69-48(57-39)37-17-15-36(16-18-37)47(64)53-21-23-66-24-25-67-26-27-68-40-13-8-12-38(28-40)45(62)41-32-70-49(58-41)42-14-9-22-61(42)50(65)44(35-10-6-5-7-11-35)60-46(63)34(3)52-4/h8,12-13,15-20,28,31-35,42,44,52H,5-7,9-11,14,21-27,29-30H2,1-4H3,(H,53,64)(H,60,63)(H2,54,55,56,59)/p+1/fC51H67N10O7S2/h52-53,55-56,60H/q+1

InChI_3D 1S/C51H66N10O7S2/c1-33(2)29-55-43-19-20-54-51(59-43)56-30-39-31-69-48(57-39)37-17-15-36(16-18-37)47(64)53-21-23-66-24-25-67-26-27-68-40-13-8-12-38(28-40)45(62)41-32-70-49(58-41)42-14-9-22-61(42)50(65)44(35-10-6-5-7-11-35)60-46(63)34(3)52-4/h8,12-13,15-20,28,31-35,42,44,52H,5-7,9-11,14,21-27,29-30H2,1-4H3,(H,53,64)(H,60,63)(H2,54,55,56,59)/p+1/t34-,42-,44-/m0/s1

AuxInfo 1/1/N:38,39,37,40,27,28,29,1,30,32,33,4,7,31,5,6,2,3,8,10,42,34,44,47,48,46,45,9,43,41,12,11,51,50,36,14,13,15,18,16,17,35,19,49,23,26,24,20,21,25,22,61,59,52,57,58,54,53,55,60,56,62,65,63,64,67,68,66,69,70/E:(1,2)(6,7)(10,11)(15,16)(17,18)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;d8;;;s2d3;s5d6;s4d9;d7s9;d11;d12;s8;s13;;;s15s17;s14;;;;s27;s27;;s30;s28;s29;s30;s21s31;s32s33;;;;;s18;;;s42;;s45;;s47;s25s36;s26s37;s38s39s43;s10d22;s17d21;s18d20;d19s22;s25s34s35;s19s43;s22s41;s24s42;s26s49;s40s50;d23;d24;d25;d26;s16s45;s44s47;s46s48;s12s20;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s57;s58;s59;s60;s61;s61;/rC:8.5779,18.41,0;3.2966,6.7646,0;4.6973,5.7407,0;9.1704,19.2156,0;3.8898,7.5761,0;5.2905,6.5523,0;8.9841,17.4905,0;;10.5711,18.1916,0;0,1.0051,0;12.2482,18.9472,0;1.8015,4.0938,0;3.7034,5.851,0;4.8898,7.4741,0;10.1649,19.1111,0;9.9828,17.3766,0;11.7483,19.8133,0;2.608,3.5026,0;.8674,-.4976,0;3.1133,5.0437,0;13.3352,20.1478,0;1.7348,1.0051,0;10.7539,19.9192,0;5.4799,8.2814,0;13.7366,18.2119,0;13.3733,15.8455,0;17.0057,15.1502,0;16.8318,16.135,0;16.2435,14.5028,0;15.8153,20.8136,0;14.9482,21.3146,0;15.8862,16.4759,0;15.2978,14.8437,0;15.6045,19.8361,0;14.202,20.6465,0;15.1144,15.8319,0;12.0069,16.2099,0;-1.3647,-1.6316,0;-.3647,-3.3636,0;13.5099,13.6136,0;2.6052,2.5026,0;5.6659,10.0034,0;.0014,-1.9976,0;6.256,10.8107,0;9.7968,15.6546,0;9.2066,14.8473,0;7.4363,12.4254,0;8.0264,13.2327,0;14.2376,17.3465,0;12.5079,15.3445,0;-.8647,-2.4976,0;.8674,1.5126,0;12.4204,20.5556,0;3.4191,4.0899,0;1.7348,0,0;14.6099,19.7285,0;.8674,-1.4976,0;2.6023,1.5026,0;5.0758,9.1961,0;13.3722,16.8455,0;13.0089,14.479,0;10.3485,20.8334,0;6.4741,8.174,0;12.7366,18.2108,0;14.2399,15.3465,0;10.3869,16.4619,0;6.8462,11.618,0;8.6165,14.04,0;2.1088,5.0457,0;13.2278,19.1491,0;8.0809,18.4644,0;2.7994,6.8176,0;4.8987,5.2831,0;8.9683,19.673,0;3.6864,8.0329,0;5.7875,6.4971,0;8.6879,17.0877,0;-.4327,-.2506,0;11.0684,18.1394,0;-.4337,1.2538,0;12.0434,18.491,0;1.3258,3.9398,0;17.2574,14.7183,0;17.4751,15.3223,0;17.3318,16.1356,0;16.9176,16.6276,0;15.9953,14.0688,0;16.6281,14.1834,0;16.0192,21.2701,0;16.2905,20.658,0;14.5772,21.6499,0;15.2425,21.7188,0;16.1357,16.9092,0;15.5034,16.7976,0;14.7979,14.8402,0;15.2135,14.3508,0;16.1017,19.7833,0;15.605,19.3361,0;13.9089,21.0517,0;14.6454,15.6585,0;12.4396,16.4604,0;11.5742,15.9594,0;11.7564,16.6426,0;-.9316,-1.3816,0;-1.7977,-1.8816,0;-1.6147,-1.1986,0;-.7977,-3.6136,0;-.1147,-3.7966,0;.0684,-3.1136,0;13.0772,13.3631,0;13.9426,13.8641,0;13.7604,13.1809,0;3.1052,2.5011,0;2.1052,2.504,0;6.0696,9.7083,0;5.2623,10.2985,0;.2514,-2.4306,0;-.2486,-1.5646,0;6.6597,10.5157,0;5.8524,11.1058,0;10.2004,15.3596,0;9.3931,15.9497,0;8.803,15.1424,0;9.6103,14.5522,0;7.0326,12.7204,0;7.8399,12.1303,0;8.4301,12.9376,0;7.6227,13.5277,0;14.6704,17.597,0;12.0752,15.094,0;-1.2977,-2.7476,0;1.3004,-1.7476,0;3.0346,1.2513,0;4.5787,9.2498,0;12.9389,17.095,0;13.4416,14.7295,0;12.5762,14.2285,0;

Duplicates CHEMBL5185117_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185117_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185117_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185117_p7.sdf

Formula	C₅₁H₆₇N₁₀O₇S₂
MW	996.27
InChIKey	CTMIQTSKAZXRFZ-DOANYRBFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	137
Number_Heavy_Atoms	70
Number_Rings	7
Number_Bonds	143
Rotat_Bonds	29
Unbranched_Chain	10
Chiral_Centers	3
ONatoms	17
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	6.47
logP	6.9856
PSA	271.98
MR	278.335
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.53452
PM7_Total_Energy_ev	-11443.70469
PM7_Electronic_Energy_ev	-176684.27531
PM7_Dipole_Debye	39.8247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.932
PM7_LUMO_Energy_ev	-3.713
PM7_COSMO_Area_square_ang	760.17
PM7_COSMO_Volue_cubic_ang	1250.76
PM7_Electron_Affinity_ev	3.713
PM7_Ionization_Energy_ev	9.932
PM7_Energy_Gap_ev	6.219
PM7_Global_Hardness_ev	3.1095
PM7_Global_Softness_ev	0.32159511175430133
PM7_Chemical_Potential_ev	-6.8225
PM7_Electronigativity_ev	6.8225
PM7_Back_Donation_Energy_ev	-0.777375
PM7_Electrophilicity_ev	7.4845644396205175
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-1-cyclohexyl-2-[(2~{S})-2-[4-[3-[2-[2-[2-[[4-[4-[[[4-(isobutylamino)pyrimidin-2-yl]amino]methyl]thiazol-2-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]benzoyl]thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1cc(cc(c1)OCCOCCOCCNC(=O)c2ccc(cc2)c3nc(cs3)CNc4nccc(n4)NCC(C)C)C(=O)c5csc(n5)C6CCCN6C(=O)C(C7CCCCC7)NC(=O)C(C)[NH2+]C
Canonical_SMILES	C[NH2+][C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1scc(n1)C(=O)c1cccc(c1)OCCOCCOCCNC(=O)c1ccc(cc1)c1scc(n1)CNc1nccc(n1)NCC(C)C)C1CCCCC1)C
InChI	1/C51H66N10O7S2/c1-33(2)29-55-43-19-20-54-51(59-43)56-30-39-31-69-48(57-39)37-17-15-36(16-18-37)47(64)53-21-23-66-24-25-67-26-27-68-40-13-8-12-38(28-40)45(62)41-32-70-49(58-41)42-14-9-22-61(42)50(65)44(35-10-6-5-7-11-35)60-46(63)34(3)52-4/h8,12-13,15-20,28,31-35,42,44,52H,5-7,9-11,14,21-27,29-30H2,1-4H3,(H,53,64)(H,60,63)(H2,54,55,56,59)/p+1/fC51H67N10O7S2/h52-53,55-56,60H/q+1
InChI_3D	1S/C51H66N10O7S2/c1-33(2)29-55-43-19-20-54-51(59-43)56-30-39-31-69-48(57-39)37-17-15-36(16-18-37)47(64)53-21-23-66-24-25-67-26-27-68-40-13-8-12-38(28-40)45(62)41-32-70-49(58-41)42-14-9-22-61(42)50(65)44(35-10-6-5-7-11-35)60-46(63)34(3)52-4/h8,12-13,15-20,28,31-35,42,44,52H,5-7,9-11,14,21-27,29-30H2,1-4H3,(H,53,64)(H,60,63)(H2,54,55,56,59)/p+1/t34-,42-,44-/m0/s1
AuxInfo	1/1/N:38,39,37,40,27,28,29,1,30,32,33,4,7,31,5,6,2,3,8,10,42,34,44,47,48,46,45,9,43,41,12,11,51,50,36,14,13,15,18,16,17,35,19,49,23,26,24,20,21,25,22,61,59,52,57,58,54,53,55,60,56,62,65,63,64,67,68,66,69,70/E:(1,2)(6,7)(10,11)(15,16)(17,18)/F:m/E:m/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNN+OOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;;d8;;;s2d3;s5d6;s4d9;d7s9;d11;d12;s8;s13;;;s15s17;s14;;;;s27;s27;;s30;s28;s29;s30;s21s31;s32s33;;;;;s18;;;s42;;s45;;s47;s25s36;s26s37;s38s39s43;s10d22;s17d21;s18d20;d19s22;s25s34s35;s19s43;s22s41;s24s42;s26s49;s40s50;d23;d24;d25;d26;s16s45;s44s47;s46s48;s12s20;s11s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s57;s58;s59;s60;s61;s61;/rC:8.5779,18.41,0;3.2966,6.7646,0;4.6973,5.7407,0;9.1704,19.2156,0;3.8898,7.5761,0;5.2905,6.5523,0;8.9841,17.4905,0;;10.5711,18.1916,0;0,1.0051,0;12.2482,18.9472,0;1.8015,4.0938,0;3.7034,5.851,0;4.8898,7.4741,0;10.1649,19.1111,0;9.9828,17.3766,0;11.7483,19.8133,0;2.608,3.5026,0;.8674,-.4976,0;3.1133,5.0437,0;13.3352,20.1478,0;1.7348,1.0051,0;10.7539,19.9192,0;5.4799,8.2814,0;13.7366,18.2119,0;13.3733,15.8455,0;17.0057,15.1502,0;16.8318,16.135,0;16.2435,14.5028,0;15.8153,20.8136,0;14.9482,21.3146,0;15.8862,16.4759,0;15.2978,14.8437,0;15.6045,19.8361,0;14.202,20.6465,0;15.1144,15.8319,0;12.0069,16.2099,0;-1.3647,-1.6316,0;-.3647,-3.3636,0;13.5099,13.6136,0;2.6052,2.5026,0;5.6659,10.0034,0;.0014,-1.9976,0;6.256,10.8107,0;9.7968,15.6546,0;9.2066,14.8473,0;7.4363,12.4254,0;8.0264,13.2327,0;14.2376,17.3465,0;12.5079,15.3445,0;-.8647,-2.4976,0;.8674,1.5126,0;12.4204,20.5556,0;3.4191,4.0899,0;1.7348,0,0;14.6099,19.7285,0;.8674,-1.4976,0;2.6023,1.5026,0;5.0758,9.1961,0;13.3722,16.8455,0;13.0089,14.479,0;10.3485,20.8334,0;6.4741,8.174,0;12.7366,18.2108,0;14.2399,15.3465,0;10.3869,16.4619,0;6.8462,11.618,0;8.6165,14.04,0;2.1088,5.0457,0;13.2278,19.1491,0;8.0809,18.4644,0;2.7994,6.8176,0;4.8987,5.2831,0;8.9683,19.673,0;3.6864,8.0329,0;5.7875,6.4971,0;8.6879,17.0877,0;-.4327,-.2506,0;11.0684,18.1394,0;-.4337,1.2538,0;12.0434,18.491,0;1.3258,3.9398,0;17.2574,14.7183,0;17.4751,15.3223,0;17.3318,16.1356,0;16.9176,16.6276,0;15.9953,14.0688,0;16.6281,14.1834,0;16.0192,21.2701,0;16.2905,20.658,0;14.5772,21.6499,0;15.2425,21.7188,0;16.1357,16.9092,0;15.5034,16.7976,0;14.7979,14.8402,0;15.2135,14.3508,0;16.1017,19.7833,0;15.605,19.3361,0;13.9089,21.0517,0;14.6454,15.6585,0;12.4396,16.4604,0;11.5742,15.9594,0;11.7564,16.6426,0;-.9316,-1.3816,0;-1.7977,-1.8816,0;-1.6147,-1.1986,0;-.7977,-3.6136,0;-.1147,-3.7966,0;.0684,-3.1136,0;13.0772,13.3631,0;13.9426,13.8641,0;13.7604,13.1809,0;3.1052,2.5011,0;2.1052,2.504,0;6.0696,9.7083,0;5.2623,10.2985,0;.2514,-2.4306,0;-.2486,-1.5646,0;6.6597,10.5157,0;5.8524,11.1058,0;10.2004,15.3596,0;9.3931,15.9497,0;8.803,15.1424,0;9.6103,14.5522,0;7.0326,12.7204,0;7.8399,12.1303,0;8.4301,12.9376,0;7.6227,13.5277,0;14.6704,17.597,0;12.0752,15.094,0;-1.2977,-2.7476,0;1.3004,-1.7476,0;3.0346,1.2513,0;4.5787,9.2498,0;12.9389,17.095,0;13.4416,14.7295,0;12.5762,14.2285,0;
Duplicates	CHEMBL5185117_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185117_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185117_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185117_p7.sdf