CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100849 (891)

Formula C₃₅H₃₆N₂O₄S

MW 580.74

InChIKey ZLPSCALPVXTMLH-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.32

logP 6.5784

PSA 109.8

MR 168.207

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.59237

PM7_Total_Energy_ev -6515.18697

PM7_Electronic_Energy_ev -70209.00769

PM7_Dipole_Debye 5.01758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 552.29

PM7_COSMO_Volue_cubic_ang 736.61

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.2377398916088174

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-2-oxo-3-(2-phenylethylsulfanyl)propyl]amino]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CCSCC(=O)C(Cc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)CSCCc1ccccc1)Cc1ccccc1)Cc1ccccc1)OCc1ccccc1

InChI 1/C35H36N2O4S/c38-33(26-42-22-21-27-13-5-1-6-14-27)31(23-28-15-7-2-8-16-28)36-34(39)32(24-29-17-9-3-10-18-29)37-35(40)41-25-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2,(H,36,39)(H,37,40)/f/h36-37H

InChI_3D 1S/C35H36N2O4S/c38-33(26-42-22-21-27-13-5-1-6-14-27)31(23-28-15-7-2-8-16-28)36-34(39)32(24-29-17-9-3-10-18-29)37-35(40)41-25-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2,(H,36,39)(H,37,40)/t31-,32-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,28,33,29,30,31,32,21,22,23,24,34,35,25,26,27,36,37,38,39,40,41,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;s21;s22;s23;s24;s25;s28;s25s29;s26s30;s26s34;s27s35;d25;d26;d27;s27s31;s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;/rC:;-4.3391,9.5156,0;-1.6226,11.9887,0;7.2052,10.7476,0;-.8675,.4975,0;.8675,.4975,0;-4.342,8.5156,0;-3.4745,10.0181,0;-1.6255,10.9886,0;-.758,12.4912,0;6.3406,11.2502,0;7.2081,9.7476,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4715,8.013,0;-2.604,9.5155,0;-.755,10.486,0;.1125,11.9886,0;5.47,10.7476,0;6.3375,9.245,0;0,2.0104,0;-2.5981,8.5104,0;.1184,10.9835,0;5.4641,9.7424,0;0,7.0104,0;.634,8.3764,0;2.866,9.2424,0;0,3.0104,0;-1.7321,8.0104,0;1.634,10.1085,0;4.5981,9.2424,0;0,6.0104,0;0,4.0104,0;-.866,7.5104,0;1.134,9.2424,0;-.366,8.3764,0;2,8.7424,0;.866,7.5104,0;1.134,7.5104,0;2.866,10.2424,0;3.732,8.7424,0;0,5.0104,0;0,-.5,0;-4.7721,9.7656,0;-2.0556,12.2387,0;7.6382,10.9976,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7754,8.2662,0;-3.4753,10.5181,0;-2.0589,10.7393,0;-.7588,12.9912,0;6.3413,11.7502,0;7.6414,9.4983,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.473,7.513,0;-2.1717,9.7668,0;-.7565,9.986,0;.5448,12.2399,0;5.0378,10.9989,0;6.339,8.745,0;-.5,3.0104,0;.5,3.0104,0;-1.9821,7.5774,0;-1.4821,8.4434,0;2.067,9.8585,0;1.884,10.5415,0;4.3481,9.6755,0;4.8481,8.8094,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.116,7.0774,0;.701,9.4924,0;-.616,8.8094,0;2,8.2424,0;

Duplicates CHEMBL100849

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100849.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100849.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100849.sdf

Formula	C₃₅H₃₆N₂O₄S
MW	580.74
InChIKey	ZLPSCALPVXTMLH-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.32
logP	6.5784
PSA	109.8
MR	168.207
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.59237
PM7_Total_Energy_ev	-6515.18697
PM7_Electronic_Energy_ev	-70209.00769
PM7_Dipole_Debye	5.01758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	552.29
PM7_COSMO_Volue_cubic_ang	736.61
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.2377398916088174
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-2-oxo-3-(2-phenylethylsulfanyl)propyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CCSCC(=O)C(Cc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)CSCCc1ccccc1)Cc1ccccc1)Cc1ccccc1)OCc1ccccc1
InChI	1/C35H36N2O4S/c38-33(26-42-22-21-27-13-5-1-6-14-27)31(23-28-15-7-2-8-16-28)36-34(39)32(24-29-17-9-3-10-18-29)37-35(40)41-25-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2,(H,36,39)(H,37,40)/f/h36-37H
InChI_3D	1S/C35H36N2O4S/c38-33(26-42-22-21-27-13-5-1-6-14-27)31(23-28-15-7-2-8-16-28)36-34(39)32(24-29-17-9-3-10-18-29)37-35(40)41-25-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2,(H,36,39)(H,37,40)/t31-,32-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,28,33,29,30,31,32,21,22,23,24,34,35,25,26,27,36,37,38,39,40,41,42/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;;;s21;s22;s23;s24;s25;s28;s25s29;s26s30;s26s34;s27s35;d25;d26;d27;s27s31;s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;/rC:;-4.3391,9.5156,0;-1.6226,11.9887,0;7.2052,10.7476,0;-.8675,.4975,0;.8675,.4975,0;-4.342,8.5156,0;-3.4745,10.0181,0;-1.6255,10.9886,0;-.758,12.4912,0;6.3406,11.2502,0;7.2081,9.7476,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4715,8.013,0;-2.604,9.5155,0;-.755,10.486,0;.1125,11.9886,0;5.47,10.7476,0;6.3375,9.245,0;0,2.0104,0;-2.5981,8.5104,0;.1184,10.9835,0;5.4641,9.7424,0;0,7.0104,0;.634,8.3764,0;2.866,9.2424,0;0,3.0104,0;-1.7321,8.0104,0;1.634,10.1085,0;4.5981,9.2424,0;0,6.0104,0;0,4.0104,0;-.866,7.5104,0;1.134,9.2424,0;-.366,8.3764,0;2,8.7424,0;.866,7.5104,0;1.134,7.5104,0;2.866,10.2424,0;3.732,8.7424,0;0,5.0104,0;0,-.5,0;-4.7721,9.7656,0;-2.0556,12.2387,0;7.6382,10.9976,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7754,8.2662,0;-3.4753,10.5181,0;-2.0589,10.7393,0;-.7588,12.9912,0;6.3413,11.7502,0;7.6414,9.4983,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.473,7.513,0;-2.1717,9.7668,0;-.7565,9.986,0;.5448,12.2399,0;5.0378,10.9989,0;6.339,8.745,0;-.5,3.0104,0;.5,3.0104,0;-1.9821,7.5774,0;-1.4821,8.4434,0;2.067,9.8585,0;1.884,10.5415,0;4.3481,9.6755,0;4.8481,8.8094,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.116,7.0774,0;.701,9.4924,0;-.616,8.8094,0;2,8.2424,0;
Duplicates	CHEMBL100849
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100849.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100849.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100849.sdf