CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04287 (4600)

Formula C₃₁H₃₇NO₄

MW 487.64

InChIKey KWLUIYFCMHKLKY-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.27

logP 6.7418

PSA 75.63

MR 144.525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.47449

PM7_Total_Energy_ev -5675.48565

PM7_Electronic_Energy_ev -55421.28218

PM7_Dipole_Debye 1.59079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev 0.059

PM7_COSMO_Area_square_ang 495

PM7_COSMO_Volue_cubic_ang 647.2

PM7_Electron_Affinity_ev -0.059

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.977

PM7_Global_Hardness_ev 4.4885

PM7_Global_Softness_ev 0.22279157847833353

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -1.122125

PM7_Electrophilicity_ev 2.1856377687423416

OPENEYE_Name (4~{S})-5-(4-benzyloxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid

SMILES c1ccc(cc1)CCCCCCC(=O)NC(Cc2ccc(cc2)OCc3ccccc3)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@@H](Cc1ccc(cc1)OCc1ccccc1)NC(=O)CCCCCCc1ccccc1

InChI 1/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/f/h32,34H

InChI_3D 1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1

AuxInfo 1/1/N:29,30,1,2,26,3,4,5,6,27,21,7,8,9,10,24,11,12,28,13,14,25,22,23,15,16,17,31,18,19,20,32,33,34,35,36/E:(6,7)(8,9)(12,13)(14,15)(17,18)(20,21)(34,35)/F:29,30,1,2,26,3,4,5,6,27,21,7,8,9,10,24,11,12,28,13,14,25,22,23,15,16,17,31,18,19,20,32,33,35,34,36/E:(6,7)(8,9)(12,13)(14,15)(17,18)(20,21)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;;;s15;s16;s17;s19;s20;s21;s24;s25;s26;s27s29;s22s28;s19s31;d19;d20;s20;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;/rC:;-7.8816,13.9835,0;-.8675,.4975,0;.8675,.4975,0;-8.3842,13.1189,0;-6.8816,13.9864,0;-.8675,1.5027,0;.8675,1.5027,0;-7.8816,12.2484,0;-6.379,13.1159,0;-3.3635,11.3779,0;-3.3635,9.6429,0;-4.3687,11.3779,0;-4.3687,9.6429,0;0,2.0104,0;-2.866,10.5104,0;-6.8764,12.2425,0;-4.8764,10.5104,0;0,9.0104,0;.134,12.5104,0;0,3.0104,0;-1.866,10.5104,0;-6.3764,11.3764,0;0,8.0104,0;.134,11.5104,0;0,4.0104,0;0,7.0104,0;.134,10.5104,0;0,5.0104,0;0,6.0104,0;-.866,10.5104,0;-.866,9.5104,0;.866,9.5104,0;-.7321,13.0104,0;1,13.0104,0;-5.8764,10.5104,0;0,-.5,0;-8.1316,14.4165,0;-1.3001,.2469,0;1.3001,.2469,0;-8.8842,13.1196,0;-6.6322,14.4198,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.1328,11.8161,0;-5.879,13.1174,0;-3.1129,11.8105,0;-3.1129,9.2102,0;-4.6174,11.8116,0;-4.6174,9.2092,0;-.5,3.0104,0;.5,3.0104,0;-1.866,10.0104,0;-1.866,11.0104,0;-6.8094,11.1264,0;-5.9434,11.6264,0;.5,8.0104,0;-.5,8.0104,0;-.366,11.5104,0;.634,11.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;.634,10.5104,0;.134,10.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.866,11.0104,0;-1.299,9.2604,0;1,13.5104,0;

Duplicates DB04287

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04287.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04287.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04287.sdf

Formula	C₃₁H₃₇NO₄
MW	487.64
InChIKey	KWLUIYFCMHKLKY-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.27
logP	6.7418
PSA	75.63
MR	144.525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.47449
PM7_Total_Energy_ev	-5675.48565
PM7_Electronic_Energy_ev	-55421.28218
PM7_Dipole_Debye	1.59079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	0.059
PM7_COSMO_Area_square_ang	495
PM7_COSMO_Volue_cubic_ang	647.2
PM7_Electron_Affinity_ev	-0.059
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.977
PM7_Global_Hardness_ev	4.4885
PM7_Global_Softness_ev	0.22279157847833353
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-1.122125
PM7_Electrophilicity_ev	2.1856377687423416
OPENEYE_Name	(4~{S})-5-(4-benzyloxyphenyl)-4-(7-phenylheptanoylamino)pentanoic acid
SMILES	c1ccc(cc1)CCCCCCC(=O)NC(Cc2ccc(cc2)OCc3ccccc3)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@@H](Cc1ccc(cc1)OCc1ccccc1)NC(=O)CCCCCCc1ccccc1
InChI	1/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/f/h32,34H
InChI_3D	1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
AuxInfo	1/1/N:29,30,1,2,26,3,4,5,6,27,21,7,8,9,10,24,11,12,28,13,14,25,22,23,15,16,17,31,18,19,20,32,33,34,35,36/E:(6,7)(8,9)(12,13)(14,15)(17,18)(20,21)(34,35)/F:29,30,1,2,26,3,4,5,6,27,21,7,8,9,10,24,11,12,28,13,14,25,22,23,15,16,17,31,18,19,20,32,33,35,34,36/E:(6,7)(8,9)(12,13)(14,15)(17,18)(20,21)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;;;s15;s16;s17;s19;s20;s21;s24;s25;s26;s27s29;s22s28;s19s31;d19;d20;s20;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;/rC:;-7.8816,13.9835,0;-.8675,.4975,0;.8675,.4975,0;-8.3842,13.1189,0;-6.8816,13.9864,0;-.8675,1.5027,0;.8675,1.5027,0;-7.8816,12.2484,0;-6.379,13.1159,0;-3.3635,11.3779,0;-3.3635,9.6429,0;-4.3687,11.3779,0;-4.3687,9.6429,0;0,2.0104,0;-2.866,10.5104,0;-6.8764,12.2425,0;-4.8764,10.5104,0;0,9.0104,0;.134,12.5104,0;0,3.0104,0;-1.866,10.5104,0;-6.3764,11.3764,0;0,8.0104,0;.134,11.5104,0;0,4.0104,0;0,7.0104,0;.134,10.5104,0;0,5.0104,0;0,6.0104,0;-.866,10.5104,0;-.866,9.5104,0;.866,9.5104,0;-.7321,13.0104,0;1,13.0104,0;-5.8764,10.5104,0;0,-.5,0;-8.1316,14.4165,0;-1.3001,.2469,0;1.3001,.2469,0;-8.8842,13.1196,0;-6.6322,14.4198,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.1328,11.8161,0;-5.879,13.1174,0;-3.1129,11.8105,0;-3.1129,9.2102,0;-4.6174,11.8116,0;-4.6174,9.2092,0;-.5,3.0104,0;.5,3.0104,0;-1.866,10.0104,0;-1.866,11.0104,0;-6.8094,11.1264,0;-5.9434,11.6264,0;.5,8.0104,0;-.5,8.0104,0;-.366,11.5104,0;.634,11.5104,0;-.5,4.0104,0;.5,4.0104,0;.5,7.0104,0;-.5,7.0104,0;.634,10.5104,0;.134,10.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;-.866,11.0104,0;-1.299,9.2604,0;1,13.5104,0;
Duplicates	DB04287
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04287.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04287.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04287.sdf