CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191166 (2533457)

Formula C₃₁H₃₉N₃O₇

MW 565.67

InChIKey DJHNKWYSDYXLDP-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.04

logP 4.1877

PSA 139.9

MR 155.263

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.23496

PM7_Total_Energy_ev -6961.26761

PM7_Electronic_Energy_ev -66390.5487

PM7_Dipole_Debye 8.7665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 607.6

PM7_COSMO_Volue_cubic_ang 708.06

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 3.185660805361167

OPENEYE_Name diethyl (2~{R})-2-[[(2~{S})-3-methyl-2-[[2-[[(~{E})-3-(4-phenylphenyl)prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate

SMILES c1ccc(cc1)c2ccc(cc2)C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCC)CCC(=O)OCC)C(C)C

Canonical_SMILES CCOC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)/C=C/c1ccc(cc1)c1ccccc1)CCC(=O)OCC

InChI 1/C31H39N3O7/c1-5-40-28(37)19-17-25(31(39)41-6-2)33-30(38)29(21(3)4)34-27(36)20-32-26(35)18-14-22-12-15-24(16-13-22)23-10-8-7-9-11-23/h7-16,18,21,25,29H,5-6,17,19-20H2,1-4H3,(H,32,35)(H,33,38)(H,34,36)/f/h32-34H

InChI_3D 1S/C31H39N3O7/c1-5-40-28(37)19-17-25(31(39)41-6-2)33-30(38)29(21(3)4)34-27(36)20-32-26(35)18-14-22-12-15-24(16-13-22)23-10-8-7-9-11-23/h7-16,18,21,25,29H,5-6,17,19-20H2,1-4H3,(H,32,35)(H,33,38)(H,34,36)/b18-14+/t25-,29+/m1/s1

AuxInfo 1/1/N:20,21,22,23,27,28,1,2,3,4,5,8,9,13,6,7,26,14,25,24,31,12,10,11,30,15,16,18,29,17,19,32,34,33,35,36,38,37,39,40,41/E:(3,4)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;w13;s14;;;;;;;;;s16;s18;s25;s20;s21;s17;s19s26;s22s23s29;s15s24;s16s29;s17s30;d15;d16;d17;d18;d19;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;-.866,6.5208,0;-.866,7.5208,0;-1.7321,10.0208,0;-3.5981,11.5208,0;-7.0981,11.3868,0;-5.0981,13.3868,0;-9.5981,12.2528,0;-5.9641,15.8868,0;-1.5981,12.5208,0;-.5981,11.5208,0;-1.7321,9.0208,0;-6.0981,11.3868,0;-5.0981,11.3868,0;-8.5981,12.2528,0;-5.9641,14.8868,0;-2.5981,11.5208,0;-5.0981,12.3868,0;-1.5981,11.5208,0;-1.7321,8.0208,0;-2.5981,10.5208,0;-4.0981,12.3868,0;0,8.0208,0;-.866,10.5208,0;-4.0981,10.6548,0;-7.5981,10.5208,0;-4.2321,13.8868,0;-7.5981,12.2528,0;-5.9641,13.8868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;.433,6.2708,0;-1.299,6.2708,0;-9.5981,12.7528,0;-9.5981,11.7528,0;-10.0981,12.2528,0;-6.4641,15.8868,0;-5.4641,15.8868,0;-5.9641,16.3868,0;-2.0981,12.5208,0;-1.0981,12.5208,0;-1.5981,13.0208,0;-.5981,12.0208,0;-.5981,11.0208,0;-.0981,11.5208,0;-1.2321,9.0208,0;-2.2321,9.0208,0;-6.0981,11.8868,0;-6.0981,10.8868,0;-4.5981,11.3868,0;-5.0981,10.8868,0;-8.5981,11.7528,0;-8.5981,12.7528,0;-5.4641,14.8868,0;-6.4641,14.8868,0;-2.5981,12.0208,0;-5.5981,12.3868,0;-1.5981,11.0208,0;-2.1651,7.7708,0;-3.0311,10.2708,0;-3.8481,12.8198,0;

Duplicates CHEMBL5191166

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191166.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191166.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191166.sdf

Formula	C₃₁H₃₉N₃O₇
MW	565.67
InChIKey	DJHNKWYSDYXLDP-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.04
logP	4.1877
PSA	139.9
MR	155.263
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.23496
PM7_Total_Energy_ev	-6961.26761
PM7_Electronic_Energy_ev	-66390.5487
PM7_Dipole_Debye	8.7665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	607.6
PM7_COSMO_Volue_cubic_ang	708.06
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	3.185660805361167
OPENEYE_Name	diethyl (2~{R})-2-[[(2~{S})-3-methyl-2-[[2-[[(~{E})-3-(4-phenylphenyl)prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
SMILES	c1ccc(cc1)c2ccc(cc2)C=CC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCC)CCC(=O)OCC)C(C)C
Canonical_SMILES	CCOC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)/C=C/c1ccc(cc1)c1ccccc1)CCC(=O)OCC
InChI	1/C31H39N3O7/c1-5-40-28(37)19-17-25(31(39)41-6-2)33-30(38)29(21(3)4)34-27(36)20-32-26(35)18-14-22-12-15-24(16-13-22)23-10-8-7-9-11-23/h7-16,18,21,25,29H,5-6,17,19-20H2,1-4H3,(H,32,35)(H,33,38)(H,34,36)/f/h32-34H
InChI_3D	1S/C31H39N3O7/c1-5-40-28(37)19-17-25(31(39)41-6-2)33-30(38)29(21(3)4)34-27(36)20-32-26(35)18-14-22-12-15-24(16-13-22)23-10-8-7-9-11-23/h7-16,18,21,25,29H,5-6,17,19-20H2,1-4H3,(H,32,35)(H,33,38)(H,34,36)/b18-14+/t25-,29+/m1/s1
AuxInfo	1/1/N:20,21,22,23,27,28,1,2,3,4,5,8,9,13,6,7,26,14,25,24,31,12,10,11,30,15,16,18,29,17,19,32,34,33,35,36,38,37,39,40,41/E:(3,4)(8,9)(10,11)(12,13)(15,16)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;w13;s14;;;;;;;;;s16;s18;s25;s20;s21;s17;s19s26;s22s23s29;s15s24;s16s29;s17s30;d15;d16;d17;d18;d19;s18s27;s19s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,6.0208,0;-.866,6.5208,0;-.866,7.5208,0;-1.7321,10.0208,0;-3.5981,11.5208,0;-7.0981,11.3868,0;-5.0981,13.3868,0;-9.5981,12.2528,0;-5.9641,15.8868,0;-1.5981,12.5208,0;-.5981,11.5208,0;-1.7321,9.0208,0;-6.0981,11.3868,0;-5.0981,11.3868,0;-8.5981,12.2528,0;-5.9641,14.8868,0;-2.5981,11.5208,0;-5.0981,12.3868,0;-1.5981,11.5208,0;-1.7321,8.0208,0;-2.5981,10.5208,0;-4.0981,12.3868,0;0,8.0208,0;-.866,10.5208,0;-4.0981,10.6548,0;-7.5981,10.5208,0;-4.2321,13.8868,0;-7.5981,12.2528,0;-5.9641,13.8868,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;.433,6.2708,0;-1.299,6.2708,0;-9.5981,12.7528,0;-9.5981,11.7528,0;-10.0981,12.2528,0;-6.4641,15.8868,0;-5.4641,15.8868,0;-5.9641,16.3868,0;-2.0981,12.5208,0;-1.0981,12.5208,0;-1.5981,13.0208,0;-.5981,12.0208,0;-.5981,11.0208,0;-.0981,11.5208,0;-1.2321,9.0208,0;-2.2321,9.0208,0;-6.0981,11.8868,0;-6.0981,10.8868,0;-4.5981,11.3868,0;-5.0981,10.8868,0;-8.5981,11.7528,0;-8.5981,12.7528,0;-5.4641,14.8868,0;-6.4641,14.8868,0;-2.5981,12.0208,0;-5.5981,12.3868,0;-1.5981,11.0208,0;-2.1651,7.7708,0;-3.0311,10.2708,0;-3.8481,12.8198,0;
Duplicates	CHEMBL5191166
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191166.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191166.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191166.sdf