CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103238 (3341)

Formula C₃₆H₃₈N₂O₄S

MW 594.77

InChIKey AFTKDSGGPNEFNN-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 19

Unbranched_Chain 5

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 6.82

logP 6.9685

PSA 109.8

MR 173.014

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.35018

PM7_Total_Energy_ev -6665.16003

PM7_Electronic_Energy_ev -71908.30541

PM7_Dipole_Debye 4.19792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 570.4

PM7_COSMO_Volue_cubic_ang 769

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 8.366

PM7_Global_Hardness_ev 4.183

PM7_Global_Softness_ev 0.2390628735357399

PM7_Chemical_Potential_ev -4.334

PM7_Electronigativity_ev 4.334

PM7_Back_Donation_Energy_ev -1.04575

PM7_Electrophilicity_ev 2.2452254362897444

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

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

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)CSCCCc1ccccc1)Cc1ccccc1)Cc1ccccc1)OCc1ccccc1

InChI 1/C36H38N2O4S/c39-34(27-43-23-13-22-28-14-5-1-6-15-28)32(24-29-16-7-2-8-17-29)37-35(40)33(25-30-18-9-3-10-19-30)38-36(41)42-26-31-20-11-4-12-21-31/h1-12,14-21,32-33H,13,22-27H2,(H,37,40)(H,38,41)/f/h37-38H

InChI_3D 1S/C36H38N2O4S/c39-34(27-43-23-13-22-28-14-5-1-6-15-28)32(24-29-16-7-2-8-17-29)37-35(40)33(25-30-18-9-3-10-19-30)38-36(41)42-26-31-20-11-4-12-21-31/h1-12,14-21,32-33H,13,22-27H2,(H,37,40)(H,38,41)/t32-,33-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,33,13,14,15,16,17,18,19,20,28,34,29,30,31,32,21,22,23,24,35,36,25,26,27,37,38,39,40,41,42,43/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s25s29;s26s30;s26s35;s27s36;d25;d26;d27;s27s31;s32s34;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;s34;s35;s36;s37;s38;/rC:;-4.3391,10.5156,0;-1.6226,12.9887,0;7.2052,11.7476,0;-.8675,.4975,0;.8675,.4975,0;-4.342,9.5156,0;-3.4745,11.0181,0;-1.6255,11.9886,0;-.758,13.4912,0;6.3406,12.2502,0;7.2081,10.7476,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4715,9.013,0;-2.604,10.5155,0;-.755,11.486,0;.1125,12.9886,0;5.47,11.7476,0;6.3375,10.245,0;0,2.0104,0;-2.5981,9.5104,0;.1184,11.9835,0;5.4641,10.7424,0;0,8.0104,0;.634,9.3764,0;2.866,10.2424,0;0,3.0104,0;-1.7321,9.0104,0;1.634,11.1085,0;4.5981,10.2424,0;0,7.0104,0;0,4.0104,0;0,5.0104,0;-.866,8.5104,0;1.134,10.2424,0;-.366,9.3764,0;2,9.7424,0;.866,8.5104,0;1.134,8.5104,0;2.866,11.2424,0;3.7321,9.7424,0;0,6.0104,0;0,-.5,0;-4.7721,10.7656,0;-2.0556,13.2387,0;7.6382,11.9976,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7754,9.2662,0;-3.4753,11.5181,0;-2.0589,11.7393,0;-.7588,13.9912,0;6.3413,12.7502,0;7.6414,10.4983,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.473,8.513,0;-2.1717,10.7668,0;-.7565,10.986,0;.5448,13.2399,0;5.0378,11.9989,0;6.339,9.745,0;-.5,3.0104,0;.5,3.0104,0;-1.9821,8.5774,0;-1.4821,9.4434,0;2.067,10.8585,0;1.884,11.5415,0;4.3481,10.6755,0;4.8481,9.8094,0;.5,7.0104,0;-.5,7.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-1.116,8.0774,0;.701,10.4924,0;-.616,9.8094,0;2,9.2424,0;

Duplicates CHEMBL103238

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103238.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103238.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103238.sdf

Formula	C₃₆H₃₈N₂O₄S
MW	594.77
InChIKey	AFTKDSGGPNEFNN-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	19
Unbranched_Chain	5
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	6.82
logP	6.9685
PSA	109.8
MR	173.014
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.35018
PM7_Total_Energy_ev	-6665.16003
PM7_Electronic_Energy_ev	-71908.30541
PM7_Dipole_Debye	4.19792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	570.4
PM7_COSMO_Volue_cubic_ang	769
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	8.366
PM7_Global_Hardness_ev	4.183
PM7_Global_Softness_ev	0.2390628735357399
PM7_Chemical_Potential_ev	-4.334
PM7_Electronigativity_ev	4.334
PM7_Back_Donation_Energy_ev	-1.04575
PM7_Electrophilicity_ev	2.2452254362897444
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-2-oxo-3-(3-phenylpropylsulfanyl)propyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CCCSCC(=O)C(Cc2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)CSCCCc1ccccc1)Cc1ccccc1)Cc1ccccc1)OCc1ccccc1
InChI	1/C36H38N2O4S/c39-34(27-43-23-13-22-28-14-5-1-6-15-28)32(24-29-16-7-2-8-17-29)37-35(40)33(25-30-18-9-3-10-19-30)38-36(41)42-26-31-20-11-4-12-21-31/h1-12,14-21,32-33H,13,22-27H2,(H,37,40)(H,38,41)/f/h37-38H
InChI_3D	1S/C36H38N2O4S/c39-34(27-43-23-13-22-28-14-5-1-6-15-28)32(24-29-16-7-2-8-17-29)37-35(40)33(25-30-18-9-3-10-19-30)38-36(41)42-26-31-20-11-4-12-21-31/h1-12,14-21,32-33H,13,22-27H2,(H,37,40)(H,38,41)/t32-,33-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,33,13,14,15,16,17,18,19,20,28,34,29,30,31,32,21,22,23,24,35,36,25,26,27,37,38,39,40,41,42,43/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;s25s29;s26s30;s26s35;s27s36;d25;d26;d27;s27s31;s32s34;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;s34;s35;s36;s37;s38;/rC:;-4.3391,10.5156,0;-1.6226,12.9887,0;7.2052,11.7476,0;-.8675,.4975,0;.8675,.4975,0;-4.342,9.5156,0;-3.4745,11.0181,0;-1.6255,11.9886,0;-.758,13.4912,0;6.3406,12.2502,0;7.2081,10.7476,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4715,9.013,0;-2.604,10.5155,0;-.755,11.486,0;.1125,12.9886,0;5.47,11.7476,0;6.3375,10.245,0;0,2.0104,0;-2.5981,9.5104,0;.1184,11.9835,0;5.4641,10.7424,0;0,8.0104,0;.634,9.3764,0;2.866,10.2424,0;0,3.0104,0;-1.7321,9.0104,0;1.634,11.1085,0;4.5981,10.2424,0;0,7.0104,0;0,4.0104,0;0,5.0104,0;-.866,8.5104,0;1.134,10.2424,0;-.366,9.3764,0;2,9.7424,0;.866,8.5104,0;1.134,8.5104,0;2.866,11.2424,0;3.7321,9.7424,0;0,6.0104,0;0,-.5,0;-4.7721,10.7656,0;-2.0556,13.2387,0;7.6382,11.9976,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7754,9.2662,0;-3.4753,11.5181,0;-2.0589,11.7393,0;-.7588,13.9912,0;6.3413,12.7502,0;7.6414,10.4983,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.473,8.513,0;-2.1717,10.7668,0;-.7565,10.986,0;.5448,13.2399,0;5.0378,11.9989,0;6.339,9.745,0;-.5,3.0104,0;.5,3.0104,0;-1.9821,8.5774,0;-1.4821,9.4434,0;2.067,10.8585,0;1.884,11.5415,0;4.3481,10.6755,0;4.8481,9.8094,0;.5,7.0104,0;-.5,7.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-1.116,8.0774,0;.701,10.4924,0;-.616,9.8094,0;2,9.2424,0;
Duplicates	CHEMBL103238
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103238.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103238.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103238.sdf