CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109002_p0 (9645)

Formula C₂₈H₃₁N₃O₄

MW 473.57

InChIKey OVCNOIHPNADPMG-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.843

PSA 113.68

MR 138.756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.64813

PM7_Total_Energy_ev -5597.20159

PM7_Electronic_Energy_ev -47043.30671

PM7_Dipole_Debye 4.85008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 526.79

PM7_COSMO_Volue_cubic_ang 584.84

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 7.91

PM7_Global_Hardness_ev 3.955

PM7_Global_Softness_ev 0.2528445006321112

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -0.98875

PM7_Electrophilicity_ev 2.7159576485461443

OPENEYE_Name (2~{S},3~{R})-3-amino-~{N}-[4-[[(~{E})-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-hydroxy-5-phenyl-pentanamide

SMILES c1ccc(cc1)CCC(C(C(=O)Nc2ccc(cc2)NC(=O)C=Cc3ccc(cc3)OCC)O)N

Canonical_SMILES CCOc1ccc(cc1)/C=C/C(=O)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CCc1ccccc1)N)O

InChI 1/C28H31N3O4/c1-2-35-24-16-8-21(9-17-24)11-19-26(32)30-22-12-14-23(15-13-22)31-28(34)27(33)25(29)18-10-20-6-4-3-5-7-20/h3-9,11-17,19,25,27,33H,2,10,18,29H2,1H3,(H,30,32)(H,31,34)/f/h30-31H

InChI_3D 1S/C28H31N3O4/c1-2-35-24-16-8-21(9-17-24)11-19-26(32)30-22-12-14-23(15-13-22)31-28(34)27(33)25(29)18-10-20-6-4-3-5-7-20/h3-9,11-17,19,25,27,33H,2,10,18,29H2,1H3,(H,30,32)(H,31,34)/b19-11+/t25-,27+/m1/s1

AuxInfo 1/1/N:23,26,1,2,3,6,7,4,5,24,19,8,9,10,11,12,13,25,20,15,14,16,17,18,28,21,27,22,29,30,31,32,34,33,35/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d8;s9;d4;s5;s4d5;d6s7;s8d9;s10d11;s12d13;s14;w19;s20;;;s15;s24;s23;s22;s25s27;s28;s16s21;s17s22;d21;d22;s27;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.9782,13.1483,0;-4.1107,11.6458,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,10.0233,0;-1.7335,10.0233,0;.0015,9.0181,0;-1.7335,9.0181,0;-5.8487,12.6457,0;-4.9812,11.1432,0;-4.1136,12.6458,0;0,2.0104,0;-.866,10.5208,0;-.866,8.5104,0;-5.8547,11.6406,0;-2.5981,13.5208,0;-1.7321,13.0208,0;-1.7321,12.0208,0;0,7.0104,0;-8.4528,12.1406,0;0,3.0104,0;0,4.0104,0;-7.5867,11.6406,0;0,6.0104,0;0,5.0104,0;-1,5.0104,0;-.866,11.5208,0;-.866,7.5104,0;-2.5981,11.5208,0;.866,7.5104,0;1,6.0104,0;-6.7207,11.1406,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9775,13.6483,0;-3.6773,11.3964,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,10.2739,0;-2.1662,10.2739,0;.4352,8.7694,0;-2.1673,8.7694,0;-6.281,12.897,0;-4.9798,10.6432,0;-2.5981,14.0208,0;-1.299,13.2708,0;-8.2028,12.5736,0;-8.7028,11.7076,0;-8.8858,12.3906,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-7.8367,11.2076,0;-7.3367,12.0736,0;-.5,6.0104,0;.5,5.0104,0;-1.25,4.5774,0;-1.25,5.4434,0;-.433,11.7708,0;-1.299,7.2604,0;1.25,6.4434,0;

Duplicates CHEMBL109002_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109002_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109002_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109002_p0.sdf

Formula	C₂₈H₃₁N₃O₄
MW	473.57
InChIKey	OVCNOIHPNADPMG-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.843
PSA	113.68
MR	138.756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.64813
PM7_Total_Energy_ev	-5597.20159
PM7_Electronic_Energy_ev	-47043.30671
PM7_Dipole_Debye	4.85008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	526.79
PM7_COSMO_Volue_cubic_ang	584.84
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	7.91
PM7_Global_Hardness_ev	3.955
PM7_Global_Softness_ev	0.2528445006321112
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-0.98875
PM7_Electrophilicity_ev	2.7159576485461443
OPENEYE_Name	(2~{S},3~{R})-3-amino-~{N}-[4-[[(~{E})-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-hydroxy-5-phenyl-pentanamide
SMILES	c1ccc(cc1)CCC(C(C(=O)Nc2ccc(cc2)NC(=O)C=Cc3ccc(cc3)OCC)O)N
Canonical_SMILES	CCOc1ccc(cc1)/C=C/C(=O)Nc1ccc(cc1)NC(=O)[C@H]([C@@H](CCc1ccccc1)N)O
InChI	1/C28H31N3O4/c1-2-35-24-16-8-21(9-17-24)11-19-26(32)30-22-12-14-23(15-13-22)31-28(34)27(33)25(29)18-10-20-6-4-3-5-7-20/h3-9,11-17,19,25,27,33H,2,10,18,29H2,1H3,(H,30,32)(H,31,34)/f/h30-31H
InChI_3D	1S/C28H31N3O4/c1-2-35-24-16-8-21(9-17-24)11-19-26(32)30-22-12-14-23(15-13-22)31-28(34)27(33)25(29)18-10-20-6-4-3-5-7-20/h3-9,11-17,19,25,27,33H,2,10,18,29H2,1H3,(H,30,32)(H,31,34)/b19-11+/t25-,27+/m1/s1
AuxInfo	1/1/N:23,26,1,2,3,6,7,4,5,24,19,8,9,10,11,12,13,25,20,15,14,16,17,18,28,21,27,22,29,30,31,32,34,33,35/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d8;s9;d4;s5;s4d5;d6s7;s8d9;s10d11;s12d13;s14;w19;s20;;;s15;s24;s23;s22;s25s27;s28;s16s21;s17s22;d21;d22;s27;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.9782,13.1483,0;-4.1107,11.6458,0;-.8675,1.5027,0;.8675,1.5027,0;.0015,10.0233,0;-1.7335,10.0233,0;.0015,9.0181,0;-1.7335,9.0181,0;-5.8487,12.6457,0;-4.9812,11.1432,0;-4.1136,12.6458,0;0,2.0104,0;-.866,10.5208,0;-.866,8.5104,0;-5.8547,11.6406,0;-2.5981,13.5208,0;-1.7321,13.0208,0;-1.7321,12.0208,0;0,7.0104,0;-8.4528,12.1406,0;0,3.0104,0;0,4.0104,0;-7.5867,11.6406,0;0,6.0104,0;0,5.0104,0;-1,5.0104,0;-.866,11.5208,0;-.866,7.5104,0;-2.5981,11.5208,0;.866,7.5104,0;1,6.0104,0;-6.7207,11.1406,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9775,13.6483,0;-3.6773,11.3964,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,10.2739,0;-2.1662,10.2739,0;.4352,8.7694,0;-2.1673,8.7694,0;-6.281,12.897,0;-4.9798,10.6432,0;-2.5981,14.0208,0;-1.299,13.2708,0;-8.2028,12.5736,0;-8.7028,11.7076,0;-8.8858,12.3906,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-7.8367,11.2076,0;-7.3367,12.0736,0;-.5,6.0104,0;.5,5.0104,0;-1.25,4.5774,0;-1.25,5.4434,0;-.433,11.7708,0;-1.299,7.2604,0;1.25,6.4434,0;
Duplicates	CHEMBL109002_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109002_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109002_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109002_p0.sdf