CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196123 (2538876)

Formula C₃₁H₄₂ClN₅O₇S

MW 664.22

InChIKey ORWKEQANLULKHO-JYMCIVBJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 88

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.71

logP 4.3939

PSA 188.02

MR 170.551

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.17264

PM7_Total_Energy_ev -7819.4047

PM7_Electronic_Energy_ev -89161.26428

PM7_Dipole_Debye 4.05156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 566.16

PM7_COSMO_Volue_cubic_ang 798.78

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 2.9220554791506217

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-benzyl-2-[(4-methylsulfonylphenyl)methylamino]-2-oxo-ethyl]-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]pentanediamide

SMILES c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)S(=O)(=O)C)NC(=O)C(CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl

Canonical_SMILES ClCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)S(=O)(=O)C)Cc1ccccc1)CCC(=O)NC(C)(C)C

InChI 1/C31H42ClN5O7S/c1-31(2,3)37-27(39)15-14-24(35-26(38)16-17-33-28(40)19-32)30(42)36-25(18-21-8-6-5-7-9-21)29(41)34-20-22-10-12-23(13-11-22)45(4,43)44/h5-13,24-25H,14-20H2,1-4H3,(H,33,40)(H,34,41)(H,35,38)(H,36,42)(H,37,39)/f/h33-37H

InChI_3D 1S/C31H42ClN5O7S/c1-31(2,3)37-27(39)15-14-24(35-26(38)16-17-33-28(40)19-32)30(42)36-25(18-21-8-6-5-7-9-21)29(41)34-20-22-10-12-23(13-11-22)45(4,43)44/h5-13,24-25H,14-20H2,1-4H3,(H,33,40)(H,34,41)(H,35,38)(H,36,42)(H,37,39)/t24-,25-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,27,25,24,28,22,26,23,10,11,12,30,29,13,14,15,16,17,31,45,33,32,34,35,36,37,38,39,40,41,42,43,44/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(43,44)/F:m/E:m/CRV:45.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;s10;s11;s13;s14;s15;s25;s24;s16s22;s17s27;s18s19s20;s16s23;s15s28;s13s30;s17s29;s14s31;d13;d14;d15;d16;d17;;;s12s21d42d43;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;s33;s34;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9975,5.7439,0;-3.9975,4.0089,0;-5.0027,5.7439,0;-5.0027,4.0089,0;0,2.0104,0;-3.5,4.8764,0;-5.5104,4.8764,0;3.366,6.3764,0;5.5,4.8764,0;2.5,9.8764,0;-1,4.0104,0;1.5,4.8764,0;8,5.7425,0;7,4.7425,0;7,6.7425,0;-7.5104,4.8764,0;0,3.0104,0;-2.5,4.8764,0;3.366,7.3764,0;4.5,4.8764,0;2.5,10.8764,0;3.5,4.8764,0;3.366,8.3764,0;0,4.0104,0;2.5,4.8764,0;7,5.7425,0;-1.5,4.8764,0;3.366,9.3764,0;2.5,5.8764,0;1,4.0104,0;6,5.7425,0;4.232,5.8764,0;6,4.0104,0;1.634,9.3764,0;-1.5,3.1444,0;1,5.7425,0;-6.5104,5.8764,0;-6.5104,3.8764,0;-6.5104,4.8764,0;2.5,11.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7469,6.1766,0;-3.7469,3.5763,0;-5.2514,6.1777,0;-5.2514,3.5752,0;8,6.2425,0;8,5.2425,0;8.5,5.7425,0;7.5,4.7425,0;6.5,4.7425,0;7,4.2425,0;6.5,6.7425,0;7.5,6.7425,0;7,7.2425,0;-7.5104,5.3764,0;-7.5104,4.3764,0;-8.0104,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-2.5,4.3764,0;-2.5,5.3764,0;2.866,7.3764,0;3.866,7.3764,0;4.5,4.3764,0;4.5,5.3764,0;2,10.8764,0;3,10.8764,0;3.5,4.3764,0;3.5,5.3764,0;2.866,8.3764,0;3.866,8.3764,0;0,4.5104,0;2.5,4.3764,0;-1.25,5.3094,0;3.799,9.6264,0;2.067,6.1264,0;1.25,3.5774,0;5.75,6.1755,0;

Duplicates CHEMBL5196123

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196123.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196123.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196123.sdf

Formula	C₃₁H₄₂ClN₅O₇S
MW	664.22
InChIKey	ORWKEQANLULKHO-JYMCIVBJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	88
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.71
logP	4.3939
PSA	188.02
MR	170.551
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.17264
PM7_Total_Energy_ev	-7819.4047
PM7_Electronic_Energy_ev	-89161.26428
PM7_Dipole_Debye	4.05156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	566.16
PM7_COSMO_Volue_cubic_ang	798.78
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	2.9220554791506217
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-benzyl-2-[(4-methylsulfonylphenyl)methylamino]-2-oxo-ethyl]-~{N}'-~{tert}-butyl-2-[3-[(2-chloroacetyl)amino]propanoylamino]pentanediamide
SMILES	c1ccc(cc1)CC(C(=O)NCc2ccc(cc2)S(=O)(=O)C)NC(=O)C(CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl
Canonical_SMILES	ClCC(=O)NCCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)S(=O)(=O)C)Cc1ccccc1)CCC(=O)NC(C)(C)C
InChI	1/C31H42ClN5O7S/c1-31(2,3)37-27(39)15-14-24(35-26(38)16-17-33-28(40)19-32)30(42)36-25(18-21-8-6-5-7-9-21)29(41)34-20-22-10-12-23(13-11-22)45(4,43)44/h5-13,24-25H,14-20H2,1-4H3,(H,33,40)(H,34,41)(H,35,38)(H,36,42)(H,37,39)/f/h33-37H
InChI_3D	1S/C31H42ClN5O7S/c1-31(2,3)37-27(39)15-14-24(35-26(38)16-17-33-28(40)19-32)30(42)36-25(18-21-8-6-5-7-9-21)29(41)34-20-22-10-12-23(13-11-22)45(4,43)44/h5-13,24-25H,14-20H2,1-4H3,(H,33,40)(H,34,41)(H,35,38)(H,36,42)(H,37,39)/t24-,25-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,27,25,24,28,22,26,23,10,11,12,30,29,13,14,15,16,17,31,45,33,32,34,35,36,37,38,39,40,41,42,43,44/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(43,44)/F:m/E:m/CRV:45.6/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;s10;s11;s13;s14;s15;s25;s24;s16s22;s17s27;s18s19s20;s16s23;s15s28;s13s30;s17s29;s14s31;d13;d14;d15;d16;d17;;;s12s21d42d43;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s32;s33;s34;s35;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9975,5.7439,0;-3.9975,4.0089,0;-5.0027,5.7439,0;-5.0027,4.0089,0;0,2.0104,0;-3.5,4.8764,0;-5.5104,4.8764,0;3.366,6.3764,0;5.5,4.8764,0;2.5,9.8764,0;-1,4.0104,0;1.5,4.8764,0;8,5.7425,0;7,4.7425,0;7,6.7425,0;-7.5104,4.8764,0;0,3.0104,0;-2.5,4.8764,0;3.366,7.3764,0;4.5,4.8764,0;2.5,10.8764,0;3.5,4.8764,0;3.366,8.3764,0;0,4.0104,0;2.5,4.8764,0;7,5.7425,0;-1.5,4.8764,0;3.366,9.3764,0;2.5,5.8764,0;1,4.0104,0;6,5.7425,0;4.232,5.8764,0;6,4.0104,0;1.634,9.3764,0;-1.5,3.1444,0;1,5.7425,0;-6.5104,5.8764,0;-6.5104,3.8764,0;-6.5104,4.8764,0;2.5,11.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7469,6.1766,0;-3.7469,3.5763,0;-5.2514,6.1777,0;-5.2514,3.5752,0;8,6.2425,0;8,5.2425,0;8.5,5.7425,0;7.5,4.7425,0;6.5,4.7425,0;7,4.2425,0;6.5,6.7425,0;7.5,6.7425,0;7,7.2425,0;-7.5104,5.3764,0;-7.5104,4.3764,0;-8.0104,4.8764,0;-.5,3.0104,0;.5,3.0104,0;-2.5,4.3764,0;-2.5,5.3764,0;2.866,7.3764,0;3.866,7.3764,0;4.5,4.3764,0;4.5,5.3764,0;2,10.8764,0;3,10.8764,0;3.5,4.3764,0;3.5,5.3764,0;2.866,8.3764,0;3.866,8.3764,0;0,4.5104,0;2.5,4.3764,0;-1.25,5.3094,0;3.799,9.6264,0;2.067,6.1264,0;1.25,3.5774,0;5.75,6.1755,0;
Duplicates	CHEMBL5196123
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196123.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196123.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196123.sdf