CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105813 (6054)

Formula C₂₇H₂₉N₃O₃

MW 443.54

InChIKey XKQPIEOPZOUGLA-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.9947

PSA 70.67

MR 131.612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.92716

PM7_Total_Energy_ev -5151.96396

PM7_Electronic_Energy_ev -49089.36336

PM7_Dipole_Debye 6.20165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 448.81

PM7_COSMO_Volue_cubic_ang 558.08

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 2.4822044464817785

OPENEYE_Name (2~{S})-~{N}2-benzhydryl-~{N}1-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide

SMILES c1ccc(cc1)C(c2ccccc2)NC(=O)C3CCCN3C(=O)NCc4ccccc4OC

Canonical_SMILES COc1ccccc1CNC(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1

InChI 1/C27H29N3O3/c1-33-24-17-9-8-15-22(24)19-28-27(32)30-18-10-16-23(30)26(31)29-25(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-15,17,23,25H,10,16,18-19H2,1H3,(H,28,32)(H,29,31)/f/h28-29H

InChI_3D 1S/C27H29N3O3/c1-33-24-17-9-8-15-22(24)19-28-27(32)30-18-10-16-23(30)26(31)29-25(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-15,17,23,25H,10,16,18-19H2,1H3,(H,28,32)(H,29,31)/t23-/m0/s1

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,8,21,9,10,11,12,13,22,14,23,26,15,16,17,24,18,27,19,20,30,29,28,31,32,33/E:(2,3)(4,5,6,7)(11,12,13,14)(20,21)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;s21;s21;s19s22;;s17;s15s16;s20s23s24;s19s27;s20s26;d19;d20;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s29;s30;/rC:5.19,-2.3089,0;6.5719,2.8264,0;4.19,-2.3108,0;5.6935,-1.4449,0;6.5737,1.8264,0;5.7078,3.3299,0;.498,7.2927,0;-.3658,7.7964,0;3.6883,-1.4397,0;5.1918,-.5738,0;5.7027,1.3247,0;4.8368,2.8282,0;.4995,6.2926,0;-1.2371,7.2951,0;4.1867,-.5668,0;4.8298,1.8231,0;-.3717,5.7913,0;-1.2444,6.2899,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9765,6.2924,0;-.3702,4.7913,0;3.3133,.9497,0;.5008,1.5426,0;2.8142,1.8162,0;-.3687,3.7913,0;1.3151,2.6838,0;1.3634,3.7939,0;-2.1112,5.7912,0;5.4396,-2.7422,0;7.0052,3.0759,0;3.9402,-2.7439,0;6.1935,-1.4461,0;7.0068,1.5765,0;5.7091,3.8298,0;.9314,7.542,0;-.3644,8.2964,0;3.1883,-1.4406,0;5.4435,-.1418,0;5.7036,.8247,0;4.4048,3.0799,0;.9325,6.0426,0;-1.669,7.5469,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.7259,6.7251,0;-3.2271,5.8597,0;-3.4091,6.543,0;.1298,4.792,0;-.8702,4.7905,0;2.88,.7001,0;3.0647,2.249,0;-.8013,3.5406,0;

Duplicates CHEMBL105813

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105813.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105813.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105813.sdf

Formula	C₂₇H₂₉N₃O₃
MW	443.54
InChIKey	XKQPIEOPZOUGLA-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.9947
PSA	70.67
MR	131.612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.92716
PM7_Total_Energy_ev	-5151.96396
PM7_Electronic_Energy_ev	-49089.36336
PM7_Dipole_Debye	6.20165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	448.81
PM7_COSMO_Volue_cubic_ang	558.08
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	2.4822044464817785
OPENEYE_Name	(2~{S})-~{N}2-benzhydryl-~{N}1-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
SMILES	c1ccc(cc1)C(c2ccccc2)NC(=O)C3CCCN3C(=O)NCc4ccccc4OC
Canonical_SMILES	COc1ccccc1CNC(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChI	1/C27H29N3O3/c1-33-24-17-9-8-15-22(24)19-28-27(32)30-18-10-16-23(30)26(31)29-25(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-15,17,23,25H,10,16,18-19H2,1H3,(H,28,32)(H,29,31)/f/h28-29H
InChI_3D	1S/C27H29N3O3/c1-33-24-17-9-8-15-22(24)19-28-27(32)30-18-10-16-23(30)26(31)29-25(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-9,11-15,17,23,25H,10,16,18-19H2,1H3,(H,28,32)(H,29,31)/t23-/m0/s1
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,8,21,9,10,11,12,13,22,14,23,26,15,16,17,24,18,27,19,20,30,29,28,31,32,33/E:(2,3)(4,5,6,7)(11,12,13,14)(20,21)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;s21;s21;s19s22;;s17;s15s16;s20s23s24;s19s27;s20s26;d19;d20;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s29;s30;/rC:5.19,-2.3089,0;6.5719,2.8264,0;4.19,-2.3108,0;5.6935,-1.4449,0;6.5737,1.8264,0;5.7078,3.3299,0;.498,7.2927,0;-.3658,7.7964,0;3.6883,-1.4397,0;5.1918,-.5738,0;5.7027,1.3247,0;4.8368,2.8282,0;.4995,6.2926,0;-1.2371,7.2951,0;4.1867,-.5668,0;4.8298,1.8231,0;-.3717,5.7913,0;-1.2444,6.2899,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.9765,6.2924,0;-.3702,4.7913,0;3.3133,.9497,0;.5008,1.5426,0;2.8142,1.8162,0;-.3687,3.7913,0;1.3151,2.6838,0;1.3634,3.7939,0;-2.1112,5.7912,0;5.4396,-2.7422,0;7.0052,3.0759,0;3.9402,-2.7439,0;6.1935,-1.4461,0;7.0068,1.5765,0;5.7091,3.8298,0;.9314,7.542,0;-.3644,8.2964,0;3.1883,-1.4406,0;5.4435,-.1418,0;5.7036,.8247,0;4.4048,3.0799,0;.9325,6.0426,0;-1.669,7.5469,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.7259,6.7251,0;-3.2271,5.8597,0;-3.4091,6.543,0;.1298,4.792,0;-.8702,4.7905,0;2.88,.7001,0;3.0647,2.249,0;-.8013,3.5406,0;
Duplicates	CHEMBL105813
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105813.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105813.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105813.sdf