CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189736 (2531852)

Formula C₁₅H₂₁N₃O₂

MW 275.35

InChIKey TXUNNYAAJSYYGI-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 3.9354

PSA 67.01

MR 80.8814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.60386

PM7_Total_Energy_ev -3275.73262

PM7_Electronic_Energy_ev -22559.1304

PM7_Dipole_Debye 3.03903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 328.76

PM7_COSMO_Volue_cubic_ang 343.11

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -4.519

PM7_Electronigativity_ev 4.519

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 2.4230376127195066

OPENEYE_Name isopropyl ~{N}-(6-butyl-1~{H}-benzimidazol-2-yl)carbamate

SMILES c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)OC(C)C

Canonical_SMILES CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)OC(C)C

InChI 1/C15H21N3O2/c1-4-5-6-11-7-8-12-13(9-11)17-14(16-12)18-15(19)20-10(2)3/h7-10H,4-6H2,1-3H3,(H2,16,17,18,19)/f/h17-18H

InChI_3D 1S/C15H21N3O2/c1-4-5-6-11-7-8-12-13(9-11)17-14(16-12)18-15(19)20-10(2)3/h7-10H,4-6H2,1-3H3,(H2,16,17,18,19)

AuxInfo 1/1/N:9,10,11,13,14,12,1,2,3,15,4,5,6,7,8,16,17,18,19,20/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s4;s9;s12s13;s10s11;s5d7;s6s7;s7s8;d8;s8s15;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7859,-.3637,0;-3.4699,2.9957,0;5.4199,-1.7297,0;7.1519,-.7296,0;-.8675,1.5033,0;-2.6024,2.4982,0;-1.735,2.0008,0;6.2859,-1.2297,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;-3.7186,2.562,0;-3.2212,3.4294,0;-3.9036,3.2444,0;5.6699,-2.1627,0;5.1699,-1.2967,0;4.9869,-1.9798,0;7.4019,-1.1626,0;6.9019,-.2966,0;7.5849,-.4796,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3537,2.932,0;-2.8512,2.0645,0;-1.9837,1.567,0;-1.4862,2.4345,0;6.5359,-1.6627,0;2.8483,1.7923,0;4.5358,.9353,0;

Duplicates CHEMBL5189736

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189736.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189736.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189736.sdf

Formula	C₁₅H₂₁N₃O₂
MW	275.35
InChIKey	TXUNNYAAJSYYGI-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	3.9354
PSA	67.01
MR	80.8814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.60386
PM7_Total_Energy_ev	-3275.73262
PM7_Electronic_Energy_ev	-22559.1304
PM7_Dipole_Debye	3.03903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	328.76
PM7_COSMO_Volue_cubic_ang	343.11
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-4.519
PM7_Electronigativity_ev	4.519
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	2.4230376127195066
OPENEYE_Name	isopropyl ~{N}-(6-butyl-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1cc2c(cc1CCCC)[nH]c(n2)NC(=O)OC(C)C
Canonical_SMILES	CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)OC(C)C
InChI	1/C15H21N3O2/c1-4-5-6-11-7-8-12-13(9-11)17-14(16-12)18-15(19)20-10(2)3/h7-10H,4-6H2,1-3H3,(H2,16,17,18,19)/f/h17-18H
InChI_3D	1S/C15H21N3O2/c1-4-5-6-11-7-8-12-13(9-11)17-14(16-12)18-15(19)20-10(2)3/h7-10H,4-6H2,1-3H3,(H2,16,17,18,19)
AuxInfo	1/1/N:9,10,11,13,14,12,1,2,3,15,4,5,6,7,8,16,17,18,19,20/E:(2,3)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s4;s9;s12s13;s10s11;s5d7;s6s7;s7s8;d8;s8s15;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s18;/rC:;.868,-.4979,0;.868,1.5137,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.7859,-.3637,0;-3.4699,2.9957,0;5.4199,-1.7297,0;7.1519,-.7296,0;-.8675,1.5033,0;-2.6024,2.4982,0;-1.735,2.0008,0;6.2859,-1.2297,0;2.6938,-.3126,0;2.6938,1.3168,0;4.2858,.5023,0;4.2859,-1.2298,0;5.7859,-.3637,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;-3.7186,2.562,0;-3.2212,3.4294,0;-3.9036,3.2444,0;5.6699,-2.1627,0;5.1699,-1.2967,0;4.9869,-1.9798,0;7.4019,-1.1626,0;6.9019,-.2966,0;7.5849,-.4796,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3537,2.932,0;-2.8512,2.0645,0;-1.9837,1.567,0;-1.4862,2.4345,0;6.5359,-1.6627,0;2.8483,1.7923,0;4.5358,.9353,0;
Duplicates	CHEMBL5189736
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189736.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189736.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189736.sdf