CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186384_p0 (2528234)

Formula C₃₅H₄₄Cl₂N₆O₄

MW 683.68

InChIKey XMKUGABVZMVGAT-LBTHBGENNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 47

Number_Rings 3

Number_Bonds 93

Rotat_Bonds 23

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 4.91

logP 6.9016

PSA 168.44

MR 184.736

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.87006

PM7_Total_Energy_ev -7726.79842

PM7_Electronic_Energy_ev -88034.10008

PM7_Dipole_Debye 2.06972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 623.99

PM7_COSMO_Volue_cubic_ang 858.12

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 8.875

PM7_Global_Hardness_ev 4.4375

PM7_Global_Softness_ev 0.22535211267605634

PM7_Chemical_Potential_ev -5.0825

PM7_Electronigativity_ev 5.0825

PM7_Back_Donation_Energy_ev -1.109375

PM7_Electrophilicity_ev 2.910626056338028

OPENEYE_Name (2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-[(3,5-dichlorophenyl)methylamino]-2-oxo-1-phenyl-ethyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccccc2)C(=O)NCc3cc(cc(c3)Cl)Cl)CCCCN)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)NCc1cc(Cl)cc(c1)Cl)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN

InChI 1/C35H44Cl2N6O4/c36-27-19-25(20-28(37)22-27)23-40-35(47)32(26-13-5-2-6-14-26)43-34(46)30(16-8-10-18-39)42-33(45)29(15-7-9-17-38)41-31(44)21-24-11-3-1-4-12-24/h1-6,11-14,19-20,22,29-30,32H,7-10,15-18,21,23,38-39H2,(H,40,47)(H,41,44)(H,42,45)(H,43,46)/f/h40-43H

InChI_3D 1S/C35H44Cl2N6O4/c36-27-19-25(20-28(37)22-27)23-40-35(47)32(26-13-5-2-6-14-26)43-34(46)30(16-8-10-18-39)42-33(45)29(15-7-9-17-38)41-31(44)21-24-11-3-1-4-12-24/h1-6,11-14,19-20,22,29-30,32H,7-10,15-18,21,23,38-39H2,(H,40,47)(H,41,44)(H,42,45)(H,43,46)/t29-,30-,32-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,26,25,28,27,7,8,9,10,30,29,32,31,11,12,23,13,24,14,16,15,17,18,35,34,19,33,22,21,20,46,47,37,36,38,40,41,39,42,45,44,43/E:(3,4)(5,6)(11,12)(13,14)(19,20)(27,28)(36,37)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12;s11d13;d12s13;;;;;s14s19;s16;;;s25;s26;s25;s26;s27;s28;s15s20;s21s29;s22s30;s31;s32;s20s24;s21s33;s19s35;s22s34;d19;d20;d21;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s37;s37;s38;s39;s40;s41;/rC:;-7.9925,8.8764,0;-.8675,.4975,0;.8675,.4975,0;-7.495,8.0089,0;-7.495,9.7439,0;-.8675,1.5027,0;.8675,1.5027,0;-6.4898,8.0089,0;-6.4898,9.7439,0;-.2308,8.8771,0;-.2282,10.6122,0;1.2731,9.7426,0;0,2.0104,0;-5.9821,8.8764,0;-.7321,9.7424,0;.7692,8.8728,0;.7769,10.6167,0;0,4.0104,0;-3.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;0,3.0104,0;-1.7321,9.7424,0;-4.366,5.3764,0;1.134,5.5104,0;-5.366,5.3764,0;2.134,5.5104,0;-3.366,5.3764,0;.134,5.5104,0;-6.366,5.3764,0;3.134,5.5104,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-7.366,5.3764,0;4.134,5.5104,0;-2.7321,9.7424,0;-4.2321,7.8764,0;-.866,4.5104,0;-2.366,6.3764,0;.866,4.5104,0;-2.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;1.2667,8.0053,0;1.2782,11.482,0;0,-.5,0;-8.4925,8.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-7.7456,7.5763,0;-7.7456,10.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.241,7.5752,0;-6.241,10.1777,0;-.4814,8.4445,0;-.4788,11.0449,0;1.7731,9.7404,0;-.5,3.0104,0;.5,3.0104,0;-1.7321,9.2424,0;-1.7321,10.2424,0;-4.366,5.8764,0;-4.366,4.8764,0;1.134,6.0104,0;1.134,5.0104,0;-5.366,4.8764,0;-5.366,5.8764,0;2.134,5.0104,0;2.134,6.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;.134,6.0104,0;.134,5.0104,0;-6.366,4.8764,0;-6.366,5.8764,0;3.134,5.0104,0;3.134,6.0104,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.866,6.0104,0;-7.616,4.9434,0;-7.616,5.8094,0;4.384,5.0774,0;4.384,5.9434,0;-2.9821,10.1755,0;-4.6651,7.6264,0;-1.299,4.2604,0;-2.116,6.8094,0;

Duplicates CHEMBL5186384_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186384_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186384_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186384_p0.sdf

Formula	C₃₅H₄₄Cl₂N₆O₄
MW	683.68
InChIKey	XMKUGABVZMVGAT-LBTHBGENNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	47
Number_Rings	3
Number_Bonds	93
Rotat_Bonds	23
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	4.91
logP	6.9016
PSA	168.44
MR	184.736
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.87006
PM7_Total_Energy_ev	-7726.79842
PM7_Electronic_Energy_ev	-88034.10008
PM7_Dipole_Debye	2.06972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	623.99
PM7_COSMO_Volue_cubic_ang	858.12
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	8.875
PM7_Global_Hardness_ev	4.4375
PM7_Global_Softness_ev	0.22535211267605634
PM7_Chemical_Potential_ev	-5.0825
PM7_Electronigativity_ev	5.0825
PM7_Back_Donation_Energy_ev	-1.109375
PM7_Electrophilicity_ev	2.910626056338028
OPENEYE_Name	(2~{S})-6-amino-~{N}-[(1~{S})-5-amino-1-[[(1~{S})-2-[(3,5-dichlorophenyl)methylamino]-2-oxo-1-phenyl-ethyl]carbamoyl]pentyl]-2-[(2-phenylacetyl)amino]hexanamide
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(c2ccccc2)C(=O)NCc3cc(cc(c3)Cl)Cl)CCCCN)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)NCc1cc(Cl)cc(c1)Cl)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCCN
InChI	1/C35H44Cl2N6O4/c36-27-19-25(20-28(37)22-27)23-40-35(47)32(26-13-5-2-6-14-26)43-34(46)30(16-8-10-18-39)42-33(45)29(15-7-9-17-38)41-31(44)21-24-11-3-1-4-12-24/h1-6,11-14,19-20,22,29-30,32H,7-10,15-18,21,23,38-39H2,(H,40,47)(H,41,44)(H,42,45)(H,43,46)/f/h40-43H
InChI_3D	1S/C35H44Cl2N6O4/c36-27-19-25(20-28(37)22-27)23-40-35(47)32(26-13-5-2-6-14-26)43-34(46)30(16-8-10-18-39)42-33(45)29(15-7-9-17-38)41-31(44)21-24-11-3-1-4-12-24/h1-6,11-14,19-20,22,29-30,32H,7-10,15-18,21,23,38-39H2,(H,40,47)(H,41,44)(H,42,45)(H,43,46)/t29-,30-,32-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,26,25,28,27,7,8,9,10,30,29,32,31,11,12,23,13,24,14,16,15,17,18,35,34,19,33,22,21,20,46,47,37,36,38,40,41,39,42,45,44,43/E:(3,4)(5,6)(11,12)(13,14)(19,20)(27,28)(36,37)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d9s10;d11s12;s11d13;d12s13;;;;;s14s19;s16;;;s25;s26;s25;s26;s27;s28;s15s20;s21s29;s22s30;s31;s32;s20s24;s21s33;s19s35;s22s34;d19;d20;d21;d22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s37;s37;s38;s39;s40;s41;/rC:;-7.9925,8.8764,0;-.8675,.4975,0;.8675,.4975,0;-7.495,8.0089,0;-7.495,9.7439,0;-.8675,1.5027,0;.8675,1.5027,0;-6.4898,8.0089,0;-6.4898,9.7439,0;-.2308,8.8771,0;-.2282,10.6122,0;1.2731,9.7426,0;0,2.0104,0;-5.9821,8.8764,0;-.7321,9.7424,0;.7692,8.8728,0;.7769,10.6167,0;0,4.0104,0;-3.2321,8.8764,0;-3.366,7.3764,0;-1.866,5.5104,0;0,3.0104,0;-1.7321,9.7424,0;-4.366,5.3764,0;1.134,5.5104,0;-5.366,5.3764,0;2.134,5.5104,0;-3.366,5.3764,0;.134,5.5104,0;-6.366,5.3764,0;3.134,5.5104,0;-4.2321,8.8764,0;-3.366,6.3764,0;-.866,5.5104,0;-7.366,5.3764,0;4.134,5.5104,0;-2.7321,9.7424,0;-4.2321,7.8764,0;-.866,4.5104,0;-2.366,6.3764,0;.866,4.5104,0;-2.7321,8.0104,0;-2.5,7.8764,0;-2.366,4.6444,0;1.2667,8.0053,0;1.2782,11.482,0;0,-.5,0;-8.4925,8.8764,0;-1.3001,.2469,0;1.3001,.2469,0;-7.7456,7.5763,0;-7.7456,10.1766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.241,7.5752,0;-6.241,10.1777,0;-.4814,8.4445,0;-.4788,11.0449,0;1.7731,9.7404,0;-.5,3.0104,0;.5,3.0104,0;-1.7321,9.2424,0;-1.7321,10.2424,0;-4.366,5.8764,0;-4.366,4.8764,0;1.134,6.0104,0;1.134,5.0104,0;-5.366,4.8764,0;-5.366,5.8764,0;2.134,5.0104,0;2.134,6.0104,0;-2.866,5.3764,0;-3.366,4.8764,0;.134,6.0104,0;.134,5.0104,0;-6.366,4.8764,0;-6.366,5.8764,0;3.134,5.0104,0;3.134,6.0104,0;-4.2321,9.3764,0;-3.866,6.3764,0;-.866,6.0104,0;-7.616,4.9434,0;-7.616,5.8094,0;4.384,5.0774,0;4.384,5.9434,0;-2.9821,10.1755,0;-4.6651,7.6264,0;-1.299,4.2604,0;-2.116,6.8094,0;
Duplicates	CHEMBL5186384_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186384_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186384_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186384_p0.sdf