CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191076_p0 (2533353)

Formula C₃₁H₃₆N₄O₃

MW 512.65

InChIKey RVVSAVHSOSLVLN-LOXFIDKHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.96

logP 4.71

PSA 99.33

MR 150.35

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.30386

PM7_Total_Energy_ev -5924.48196

PM7_Electronic_Energy_ev -60807.38497

PM7_Dipole_Debye 3.40573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -0.09

PM7_COSMO_Area_square_ang 513.93

PM7_COSMO_Volue_cubic_ang 674.91

PM7_Electron_Affinity_ev 0.09

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 9.004

PM7_Global_Hardness_ev 4.502

PM7_Global_Softness_ev 0.22212350066637052

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -1.1255

PM7_Electrophilicity_ev 2.341899600177699

OPENEYE_Name (~{E},2~{R})-2-[[2-(benzylamino)acetyl]amino]-~{N}-[(1~{S})-2-(methylamino)-2-oxo-1-(p-tolylmethyl)ethyl]-5-phenyl-pent-4-enamide

SMILES c1ccc(cc1)C=CCC(C(=O)NC(C(=O)NC)Cc2ccc(cc2)C)NC(=O)CNCc3ccccc3

Canonical_SMILES CNC(=O)[C@H](Cc1ccc(cc1)C)NC(=O)[C@H](NC(=O)CNCc1ccccc1)C/C=C/c1ccccc1

InChI 1/C31H36N4O3/c1-23-16-18-25(19-17-23)20-28(30(37)32-2)35-31(38)27(15-9-14-24-10-5-3-6-11-24)34-29(36)22-33-21-26-12-7-4-8-13-26/h3-14,16-19,27-28,33H,15,20-22H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/f/h32,34-35H

InChI_3D 1S/C31H36N4O3/c1-23-16-18-25(19-17-23)20-28(30(37)32-2)35-31(38)27(15-9-14-24-10-5-3-6-11-24)34-29(36)22-33-21-26-12-7-4-8-13-26/h3-14,16-19,27-28,33H,15,20-22H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b14-9+/t27-,28+/m1/s1

AuxInfo 1/1/N:24,25,1,2,3,4,5,6,20,7,8,9,10,19,28,11,12,13,14,26,27,29,16,15,17,18,31,30,21,22,23,32,35,33,34,36,37,38/E:(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;s13d14;d9s10;s15;w19;;;;s16;;s17;s18;s20;s21;s22s26;s23s28;s22s25;s21s31;s23s30;s27s29;d21;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;/rC:;-6.3712,8.1175,0;-.8675,.4975,0;.8675,.4975,0;-5.3712,8.1204,0;-6.8738,7.2529,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8686,7.2499,0;-6.3712,6.3824,0;3.5129,8.8779,0;3.5129,7.1429,0;2.5077,8.8779,0;2.5077,7.1429,0;0,2.0104,0;4.0104,8.0104,0;2,8.0104,0;-5.366,6.3764,0;0,3.0104,0;-.866,3.5104,0;-2.366,4.6444,0;-1,8.0104,0;-.866,6.5104,0;5.0104,8.0104,0;-1,9.7425,0;1,8.0104,0;-4.866,5.5104,0;-.866,4.5104,0;-3.366,4.6444,0;0,8.0104,0;-.866,5.5104,0;-1.5,8.8764,0;-1.866,5.5104,0;0,7.0104,0;-4.366,4.6444,0;-1.866,3.7783,0;-1.5,7.1444,0;-1.7321,7.0104,0;0,-.5,0;-6.6212,8.5505,0;-1.3001,.2469,0;1.3001,.2469,0;-5.1218,8.5538,0;-7.3738,7.2536,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3686,7.2513,0;-6.6224,5.9501,0;3.7635,9.3105,0;3.7635,6.7102,0;2.259,9.3116,0;2.259,6.7092,0;.433,3.2604,0;-1.299,3.2604,0;5.0104,7.5104,0;5.0104,8.5104,0;5.5104,8.0104,0;-1.433,9.9925,0;-.567,9.4925,0;-.75,10.1755,0;1,8.5104,0;1,7.5104,0;-4.433,5.7604,0;-5.299,5.2604,0;-.366,4.5104,0;-1.366,4.5104,0;-3.366,4.1444,0;-3.366,5.1444,0;0,8.5104,0;-.366,5.5104,0;-2,8.8764,0;-2.116,5.9434,0;.433,6.7604,0;-4.616,4.2114,0;

Duplicates CHEMBL5191076_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191076_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191076_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191076_p0.sdf

Formula	C₃₁H₃₆N₄O₃
MW	512.65
InChIKey	RVVSAVHSOSLVLN-LOXFIDKHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.96
logP	4.71
PSA	99.33
MR	150.35
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.30386
PM7_Total_Energy_ev	-5924.48196
PM7_Electronic_Energy_ev	-60807.38497
PM7_Dipole_Debye	3.40573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-0.09
PM7_COSMO_Area_square_ang	513.93
PM7_COSMO_Volue_cubic_ang	674.91
PM7_Electron_Affinity_ev	0.09
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	9.004
PM7_Global_Hardness_ev	4.502
PM7_Global_Softness_ev	0.22212350066637052
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-1.1255
PM7_Electrophilicity_ev	2.341899600177699
OPENEYE_Name	(~{E},2~{R})-2-[[2-(benzylamino)acetyl]amino]-~{N}-[(1~{S})-2-(methylamino)-2-oxo-1-(p-tolylmethyl)ethyl]-5-phenyl-pent-4-enamide
SMILES	c1ccc(cc1)C=CCC(C(=O)NC(C(=O)NC)Cc2ccc(cc2)C)NC(=O)CNCc3ccccc3
Canonical_SMILES	CNC(=O)[C@H](Cc1ccc(cc1)C)NC(=O)[C@H](NC(=O)CNCc1ccccc1)C/C=C/c1ccccc1
InChI	1/C31H36N4O3/c1-23-16-18-25(19-17-23)20-28(30(37)32-2)35-31(38)27(15-9-14-24-10-5-3-6-11-24)34-29(36)22-33-21-26-12-7-4-8-13-26/h3-14,16-19,27-28,33H,15,20-22H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/f/h32,34-35H
InChI_3D	1S/C31H36N4O3/c1-23-16-18-25(19-17-23)20-28(30(37)32-2)35-31(38)27(15-9-14-24-10-5-3-6-11-24)34-29(36)22-33-21-26-12-7-4-8-13-26/h3-14,16-19,27-28,33H,15,20-22H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b14-9+/t27-,28+/m1/s1
AuxInfo	1/1/N:24,25,1,2,3,4,5,6,20,7,8,9,10,19,28,11,12,13,14,26,27,29,16,15,17,18,31,30,21,22,23,32,35,33,34,36,37,38/E:(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;s13d14;d9s10;s15;w19;;;;s16;;s17;s18;s20;s21;s22s26;s23s28;s22s25;s21s31;s23s30;s27s29;d21;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;/rC:;-6.3712,8.1175,0;-.8675,.4975,0;.8675,.4975,0;-5.3712,8.1204,0;-6.8738,7.2529,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8686,7.2499,0;-6.3712,6.3824,0;3.5129,8.8779,0;3.5129,7.1429,0;2.5077,8.8779,0;2.5077,7.1429,0;0,2.0104,0;4.0104,8.0104,0;2,8.0104,0;-5.366,6.3764,0;0,3.0104,0;-.866,3.5104,0;-2.366,4.6444,0;-1,8.0104,0;-.866,6.5104,0;5.0104,8.0104,0;-1,9.7425,0;1,8.0104,0;-4.866,5.5104,0;-.866,4.5104,0;-3.366,4.6444,0;0,8.0104,0;-.866,5.5104,0;-1.5,8.8764,0;-1.866,5.5104,0;0,7.0104,0;-4.366,4.6444,0;-1.866,3.7783,0;-1.5,7.1444,0;-1.7321,7.0104,0;0,-.5,0;-6.6212,8.5505,0;-1.3001,.2469,0;1.3001,.2469,0;-5.1218,8.5538,0;-7.3738,7.2536,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.3686,7.2513,0;-6.6224,5.9501,0;3.7635,9.3105,0;3.7635,6.7102,0;2.259,9.3116,0;2.259,6.7092,0;.433,3.2604,0;-1.299,3.2604,0;5.0104,7.5104,0;5.0104,8.5104,0;5.5104,8.0104,0;-1.433,9.9925,0;-.567,9.4925,0;-.75,10.1755,0;1,8.5104,0;1,7.5104,0;-4.433,5.7604,0;-5.299,5.2604,0;-.366,4.5104,0;-1.366,4.5104,0;-3.366,4.1444,0;-3.366,5.1444,0;0,8.5104,0;-.366,5.5104,0;-2,8.8764,0;-2.116,5.9434,0;.433,6.7604,0;-4.616,4.2114,0;
Duplicates	CHEMBL5191076_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191076_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191076_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191076_p0.sdf