CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107763 (8302)

Formula C₃₃H₃₄N₄O₃

MW 534.66

InChIKey XHGMEVWRFZNUOK-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.92

logP 5.624

PSA 81.75

MR 161.681

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.12064

PM7_Total_Energy_ev -6143.1175

PM7_Electronic_Energy_ev -66175.5617

PM7_Dipole_Debye 4.2879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 493.6

PM7_COSMO_Volue_cubic_ang 674.02

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 2.7599096146581035

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

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5)C

Canonical_SMILES CN(C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1)Cc1ccc2c(c1)cccc2)Cc1ccccc1

InChI 1/C33H34N4O3/c1-36(23-24-11-4-2-5-12-24)32(39)29(22-25-18-19-26-13-8-9-14-27(26)21-25)35-31(38)30-17-10-20-37(30)33(40)34-28-15-6-3-7-16-28/h2-9,11-16,18-19,21,29-30H,10,17,20,22-23H2,1H3,(H,34,40)(H,35,38)/f/h34-35H

InChI_3D 1S/C33H34N4O3/c1-36(23-24-11-4-2-5-12-24)32(39)29(22-25-18-19-26-13-8-9-14-27(26)21-25)35-31(38)30-17-10-20-37(30)33(40)34-28-15-6-3-7-16-28/h2-9,11-16,18-19,21,29-30H,10,17,20,22-23H2,1H3,(H,34,40)(H,35,38)/t29-,30-/m0/s1

AuxInfo 1/1/N:30,1,2,5,6,7,8,3,4,26,12,13,9,10,15,16,27,14,11,28,17,31,32,20,21,18,19,22,33,29,23,24,25,35,36,37,34,38,39,40/E:(4,5)(6,7)(11,12)(15,16)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;;s5;d6;d11;s7;d8;;d9s11;d10s17s18;d12s13;s14d17;d15s16;;;;;s26;s26;s23s27;;s21;s20;s24s31;s25s28s29;s22s25;s23s33;s24s30s32;d23;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s36;/rC:5.9166,-2.5583,0;-.3733,6.8017,0;7.658,4.4499,0;6.7875,4.9535,0;5.9206,-1.5583,0;5.0515,-3.0599,0;.495,6.3055,0;-1.24,6.3028,0;7.6544,3.4494,0;5.9133,4.4565,0;6.7862,1.9462,0;5.0506,-1.0548,0;4.1815,-2.5564,0;5.9163,1.4432,0;.4965,5.3003,0;-1.2385,5.2976,0;5.0465,2.9555,0;6.7883,2.9463,0;5.9184,3.4509,0;4.1767,-1.5512,0;5.0464,1.9478,0;-.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;4.1799,1.4487,0;3.3112,-1.0503,0;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;6.3494,-2.8088,0;-.374,7.3017,0;8.0916,4.699,0;6.7893,5.4535,0;6.3543,-1.3094,0;5.0517,-3.5599,0;.9273,6.5568,0;-1.673,6.5528,0;8.0873,3.1992,0;5.4805,4.7068,0;7.219,1.6959,0;5.0526,-.5548,0;3.749,-2.8072,0;5.916,.9432,0;.9307,5.0522,0;-1.6718,5.0483,0;4.6143,3.207,0;.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;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;-.8013,3.5406,0;3.0647,2.249,0;

Duplicates CHEMBL107763

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107763.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107763.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107763.sdf

Formula	C₃₃H₃₄N₄O₃
MW	534.66
InChIKey	XHGMEVWRFZNUOK-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.92
logP	5.624
PSA	81.75
MR	161.681
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.12064
PM7_Total_Energy_ev	-6143.1175
PM7_Electronic_Energy_ev	-66175.5617
PM7_Dipole_Debye	4.2879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	493.6
PM7_COSMO_Volue_cubic_ang	674.02
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	2.7599096146581035
OPENEYE_Name	(2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-phenyl-pyrrolidine-1,2-dicarboxamide
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5)C
Canonical_SMILES	CN(C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1)Cc1ccc2c(c1)cccc2)Cc1ccccc1
InChI	1/C33H34N4O3/c1-36(23-24-11-4-2-5-12-24)32(39)29(22-25-18-19-26-13-8-9-14-27(26)21-25)35-31(38)30-17-10-20-37(30)33(40)34-28-15-6-3-7-16-28/h2-9,11-16,18-19,21,29-30H,10,17,20,22-23H2,1H3,(H,34,40)(H,35,38)/f/h34-35H
InChI_3D	1S/C33H34N4O3/c1-36(23-24-11-4-2-5-12-24)32(39)29(22-25-18-19-26-13-8-9-14-27(26)21-25)35-31(38)30-17-10-20-37(30)33(40)34-28-15-6-3-7-16-28/h2-9,11-16,18-19,21,29-30H,10,17,20,22-23H2,1H3,(H,34,40)(H,35,38)/t29-,30-/m0/s1
AuxInfo	1/1/N:30,1,2,5,6,7,8,3,4,26,12,13,9,10,15,16,27,14,11,28,17,31,32,20,21,18,19,22,33,29,23,24,25,35,36,37,34,38,39,40/E:(4,5)(6,7)(11,12)(15,16)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;;s5;d6;d11;s7;d8;;d9s11;d10s17s18;d12s13;s14d17;d15s16;;;;;s26;s26;s23s27;;s21;s20;s24s31;s25s28s29;s22s25;s23s33;s24s30s32;d23;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s35;s36;/rC:5.9166,-2.5583,0;-.3733,6.8017,0;7.658,4.4499,0;6.7875,4.9535,0;5.9206,-1.5583,0;5.0515,-3.0599,0;.495,6.3055,0;-1.24,6.3028,0;7.6544,3.4494,0;5.9133,4.4565,0;6.7862,1.9462,0;5.0506,-1.0548,0;4.1815,-2.5564,0;5.9163,1.4432,0;.4965,5.3003,0;-1.2385,5.2976,0;5.0465,2.9555,0;6.7883,2.9463,0;5.9184,3.4509,0;4.1767,-1.5512,0;5.0464,1.9478,0;-.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;4.1799,1.4487,0;3.3112,-1.0503,0;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;6.3494,-2.8088,0;-.374,7.3017,0;8.0916,4.699,0;6.7893,5.4535,0;6.3543,-1.3094,0;5.0517,-3.5599,0;.9273,6.5568,0;-1.673,6.5528,0;8.0873,3.1992,0;5.4805,4.7068,0;7.219,1.6959,0;5.0526,-.5548,0;3.749,-2.8072,0;5.916,.9432,0;.9307,5.0522,0;-1.6718,5.0483,0;4.6143,3.207,0;.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;4.4294,1.0155,0;3.9303,1.882,0;3.5616,-.6176,0;3.0607,-1.4831,0;3.5628,.5164,0;-.8013,3.5406,0;3.0647,2.249,0;
Duplicates	CHEMBL107763
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107763.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107763.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107763.sdf