CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111295 (12288)

Formula C₃₅H₃₈N₄O₄

MW 578.71

InChIKey UOBYZCNFWMDVTC-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.83

logP 5.7704

PSA 90.98

MR 172.539

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.71079

PM7_Total_Energy_ev -6737.75428

PM7_Electronic_Energy_ev -74953.36193

PM7_Dipole_Debye 6.75633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.619

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 540.86

PM7_COSMO_Volue_cubic_ang 737.99

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.619

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.65

PM7_Electronigativity_ev 4.65

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 2.723922902494331

OPENEYE_Name (2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-[2-(methoxymethyl)phenyl]pyrrolidine-1,2-dicarboxamide

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5COC)C

Canonical_SMILES COCc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccc2c(c1)cccc2

InChI 1/C35H38N4O4/c1-38(23-25-11-4-3-5-12-25)34(41)31(22-26-18-19-27-13-6-7-14-28(27)21-26)36-33(40)32-17-10-20-39(32)35(42)37-30-16-9-8-15-29(30)24-43-2/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,36,40)(H,37,42)/f/h36-37H

InChI_3D 1S/C35H38N4O4/c1-38(23-25-11-4-3-5-12-25)34(41)31(22-26-18-19-27-13-6-7-14-28(27)21-26)36-33(40)32-17-10-20-39(32)35(42)37-30-16-9-8-15-29(30)24-43-2/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,36,40)(H,37,42)/t31-,32-/m0/s1

AuxInfo 1/1/N:30,31,1,4,5,2,3,6,7,26,11,12,8,9,13,15,27,14,10,28,16,32,33,34,19,20,17,18,21,22,35,29,23,24,25,38,37,39,36,40,41,42,43/E:(4,5)(11,12)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;;s4;d5;s6;d10;s7;;d8s10;d9s16s17;d11s12;s14d16;d13;d15s21;;;;;s26;s26;s23s27;;;s20;s19;s21;s24s32;s25s28s29;s22s25;s23s35;s24s30s33;d23;d24;d25;s31s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s37;s38;/rC:5.9166,-2.5583,0;8.5213,2.9511,0;8.5199,1.9454,0;5.9206,-1.5583,0;5.0515,-3.0599,0;-.3733,6.8017,0;.495,6.3055,0;7.654,3.4501,0;7.6513,1.4388,0;5.9181,3.4535,0;5.0506,-1.0548,0;4.1815,-2.5564,0;-1.24,6.3028,0;5.0465,2.9535,0;.4965,5.3003,0;5.918,1.4422,0;6.7842,2.9534,0;6.7841,1.9477,0;4.1767,-1.5512,0;5.0464,1.9478,0;-1.2385,5.2976,0;-.3702,4.7913,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;-4.4887,3.4273,0;4.1799,1.4487,0;3.3112,-1.0503,0;-2.7553,4.4248,0;3.3133,.9497,0;.5008,1.5426,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;1.3151,2.6838,0;1.5812,.9515,0;1.3634,3.7939,0;-3.622,3.926,0;6.3494,-2.8088,0;8.9542,3.2011,0;8.9533,1.6961,0;6.3543,-1.3094,0;5.0517,-3.5599,0;-.374,7.3017,0;.9273,6.5568,0;7.6548,3.95,0;7.6507,.9388,0;5.9188,3.9535,0;5.0526,-.5548,0;3.749,-2.8072,0;-1.673,6.5528,0;4.6138,3.2042,0;.9307,5.0522,0;5.9187,.9422,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;-4.2393,2.9939,0;-4.7381,3.8606,0;-4.9221,3.1779,0;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;-2.5059,3.9914,0;-3.0046,4.8582,0;3.5628,.5164,0;-.8013,3.5406,0;3.0647,2.249,0;

Duplicates CHEMBL111295

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111295.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111295.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111295.sdf

Formula	C₃₅H₃₈N₄O₄
MW	578.71
InChIKey	UOBYZCNFWMDVTC-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.83
logP	5.7704
PSA	90.98
MR	172.539
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.71079
PM7_Total_Energy_ev	-6737.75428
PM7_Electronic_Energy_ev	-74953.36193
PM7_Dipole_Debye	6.75633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.619
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	540.86
PM7_COSMO_Volue_cubic_ang	737.99
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.619
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.65
PM7_Electronigativity_ev	4.65
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	2.723922902494331
OPENEYE_Name	(2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-[2-(methoxymethyl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5COC)C
Canonical_SMILES	COCc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccc2c(c1)cccc2
InChI	1/C35H38N4O4/c1-38(23-25-11-4-3-5-12-25)34(41)31(22-26-18-19-27-13-6-7-14-28(27)21-26)36-33(40)32-17-10-20-39(32)35(42)37-30-16-9-8-15-29(30)24-43-2/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,36,40)(H,37,42)/f/h36-37H
InChI_3D	1S/C35H38N4O4/c1-38(23-25-11-4-3-5-12-25)34(41)31(22-26-18-19-27-13-6-7-14-28(27)21-26)36-33(40)32-17-10-20-39(32)35(42)37-30-16-9-8-15-29(30)24-43-2/h3-9,11-16,18-19,21,31-32H,10,17,20,22-24H2,1-2H3,(H,36,40)(H,37,42)/t31-,32-/m0/s1
AuxInfo	1/1/N:30,31,1,4,5,2,3,6,7,26,11,12,8,9,13,15,27,14,10,28,16,32,33,34,19,20,17,18,21,22,35,29,23,24,25,38,37,39,36,40,41,42,43/E:(4,5)(11,12)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;;s4;d5;s6;d10;s7;;d8s10;d9s16s17;d11s12;s14d16;d13;d15s21;;;;;s26;s26;s23s27;;;s20;s19;s21;s24s32;s25s28s29;s22s25;s23s35;s24s30s33;d23;d24;d25;s31s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s37;s38;/rC:5.9166,-2.5583,0;8.5213,2.9511,0;8.5199,1.9454,0;5.9206,-1.5583,0;5.0515,-3.0599,0;-.3733,6.8017,0;.495,6.3055,0;7.654,3.4501,0;7.6513,1.4388,0;5.9181,3.4535,0;5.0506,-1.0548,0;4.1815,-2.5564,0;-1.24,6.3028,0;5.0465,2.9535,0;.4965,5.3003,0;5.918,1.4422,0;6.7842,2.9534,0;6.7841,1.9477,0;4.1767,-1.5512,0;5.0464,1.9478,0;-1.2385,5.2976,0;-.3702,4.7913,0;1.8142,1.8173,0;2.4467,.4506,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5791,-1.0485,0;-4.4887,3.4273,0;4.1799,1.4487,0;3.3112,-1.0503,0;-2.7553,4.4248,0;3.3133,.9497,0;.5008,1.5426,0;-.3687,3.7913,0;2.8142,1.8162,0;2.4457,-.5494,0;1.3151,2.6838,0;1.5812,.9515,0;1.3634,3.7939,0;-3.622,3.926,0;6.3494,-2.8088,0;8.9542,3.2011,0;8.9533,1.6961,0;6.3543,-1.3094,0;5.0517,-3.5599,0;-.374,7.3017,0;.9273,6.5568,0;7.6548,3.95,0;7.6507,.9388,0;5.9188,3.9535,0;5.0526,-.5548,0;3.749,-2.8072,0;-1.673,6.5528,0;4.6138,3.2042,0;.9307,5.0522,0;5.9187,.9422,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.3296,-.6152,0;1.8287,-1.4818,0;1.1458,-1.298,0;-4.2393,2.9939,0;-4.7381,3.8606,0;-4.9221,3.1779,0;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;-2.5059,3.9914,0;-3.0046,4.8582,0;3.5628,.5164,0;-.8013,3.5406,0;3.0647,2.249,0;
Duplicates	CHEMBL111295
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111295.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111295.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111295.sdf