CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106100 (6401)

Formula C₃₃H₃₄N₄O₄

MW 550.66

InChIKey JXYBGOIIBBZYGG-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.03

logP 5.3296

PSA 101.98

MR 163.704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.4321

PM7_Total_Energy_ev -6438.46052

PM7_Electronic_Energy_ev -68043.34103

PM7_Dipole_Debye 5.39113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 522.83

PM7_COSMO_Volue_cubic_ang 679.09

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 2.6833153104925054

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

SMILES c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5O)C

Canonical_SMILES O=C([C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1O)Cc1ccc2c(c1)cccc2)N(Cc1ccccc1)C

InChI 1/C33H34N4O4/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)29-15-9-19-37(29)33(41)35-27-14-7-8-16-30(27)38/h2-8,10-14,16-18,20,28-29,38H,9,15,19,21-22H2,1H3,(H,34,39)(H,35,41)/f/h34-35H

InChI_3D 1S/C33H34N4O4/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)29-15-9-19-37(29)33(41)35-27-14-7-8-16-30(27)38/h2-8,10-14,16-18,20,28-29,38H,9,15,19,21-22H2,1H3,(H,34,39)(H,35,41)/t28-,29-/m0/s1

AuxInfo 1/1/N:30,1,4,5,2,3,6,7,26,11,12,8,9,14,27,15,13,10,28,16,31,32,19,20,17,18,21,33,29,22,23,24,25,36,35,37,34,41,38,39,40/E:(3,4)(10,11)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;;s4;d5;d10;s6;s7;;d8s10;d9s16s17;d11s12;s13d16;d14;d15s21;;;;;s26;s26;s23s27;;s20;s19;s24s31;s25s28s29;s21s25;s23s33;s24s30s32;d23;d24;d25;s22;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;s32;s32;s33;s35;s36;s41;/rC:5.9166,-2.5583,0;7.658,4.4499,0;6.7875,4.9535,0;5.9206,-1.5583,0;5.0515,-3.0599,0;.4996,6.2927,0;-.3643,6.7964,0;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;.5011,5.2926,0;-1.2356,6.2951,0;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;-1.2429,5.2899,0;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;-2.1097,4.7912,0;6.3494,-2.8088,0;8.0916,4.699,0;6.7893,5.4535,0;6.3543,-1.3094,0;5.0517,-3.5599,0;.9329,6.542,0;-.3629,7.2964,0;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;.9341,5.0426,0;-1.6675,6.547,0;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;-2.5423,5.0418,0;

Duplicates CHEMBL106100

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106100.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106100.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106100.sdf

Formula	C₃₃H₃₄N₄O₄
MW	550.66
InChIKey	JXYBGOIIBBZYGG-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.03
logP	5.3296
PSA	101.98
MR	163.704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.4321
PM7_Total_Energy_ev	-6438.46052
PM7_Electronic_Energy_ev	-68043.34103
PM7_Dipole_Debye	5.39113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	522.83
PM7_COSMO_Volue_cubic_ang	679.09
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	2.6833153104925054
OPENEYE_Name	(2~{S})-~{N}2-[(1~{S})-2-[benzyl(methyl)amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-~{N}1-(2-hydroxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)C4CCCN4C(=O)Nc5ccccc5O)C
Canonical_SMILES	O=C([C@@H](NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1O)Cc1ccc2c(c1)cccc2)N(Cc1ccccc1)C
InChI	1/C33H34N4O4/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)29-15-9-19-37(29)33(41)35-27-14-7-8-16-30(27)38/h2-8,10-14,16-18,20,28-29,38H,9,15,19,21-22H2,1H3,(H,34,39)(H,35,41)/f/h34-35H
InChI_3D	1S/C33H34N4O4/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)29-15-9-19-37(29)33(41)35-27-14-7-8-16-30(27)38/h2-8,10-14,16-18,20,28-29,38H,9,15,19,21-22H2,1H3,(H,34,39)(H,35,41)/t28-,29-/m0/s1
AuxInfo	1/1/N:30,1,4,5,2,3,6,7,26,11,12,8,9,14,27,15,13,10,28,16,31,32,19,20,17,18,21,33,29,22,23,24,25,36,35,37,34,41,38,39,40/E:(3,4)(10,11)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;;s4;d5;d10;s6;s7;;d8s10;d9s16s17;d11s12;s13d16;d14;d15s21;;;;;s26;s26;s23s27;;s20;s19;s24s31;s25s28s29;s21s25;s23s33;s24s30s32;d23;d24;d25;s22;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;s32;s32;s33;s35;s36;s41;/rC:5.9166,-2.5583,0;7.658,4.4499,0;6.7875,4.9535,0;5.9206,-1.5583,0;5.0515,-3.0599,0;.4996,6.2927,0;-.3643,6.7964,0;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;.5011,5.2926,0;-1.2356,6.2951,0;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;-1.2429,5.2899,0;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;-2.1097,4.7912,0;6.3494,-2.8088,0;8.0916,4.699,0;6.7893,5.4535,0;6.3543,-1.3094,0;5.0517,-3.5599,0;.9329,6.542,0;-.3629,7.2964,0;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;.9341,5.0426,0;-1.6675,6.547,0;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;-2.5423,5.0418,0;
Duplicates	CHEMBL106100
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106100.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106100.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106100.sdf