CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197212 (2540074)

Formula C₁₃H₁₇N₃O₂

MW 247.3

InChIKey MHLCENDPANOMDD-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

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 3.18

logP 3.2096

PSA 67.01

MR 71.4264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.69552

PM7_Total_Energy_ev -2975.94931

PM7_Electronic_Energy_ev -19437.50628

PM7_Dipole_Debye 2.48786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 287.11

PM7_COSMO_Volue_cubic_ang 299.01

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.3576895905249375

OPENEYE_Name isopropyl ~{N}-(5,6-dimethyl-1~{H}-benzimidazol-2-yl)carbamate

SMILES c1c(c(cc2c1nc([nH]2)NC(=O)OC(C)C)C)C

Canonical_SMILES CC(OC(=O)Nc1[nH]c2c(n1)cc(c(c2)C)C)C

InChI 1/C13H17N3O2/c1-7(2)18-13(17)16-12-14-10-5-8(3)9(4)6-11(10)15-12/h5-7H,1-4H3,(H2,14,15,16,17)/f/h14,16H

InChI_3D 1S/C13H17N3O2/c1-7(2)18-13(17)16-12-14-10-5-8(3)9(4)6-11(10)15-12/h5-7H,1-4H3,(H2,14,15,16,17)

AuxInfo 1/1/N:11,12,9,10,1,2,13,3,4,5,6,7,8,14,15,16,17,18/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/F:11,12,10,9,2,1,13,4,3,6,5,7,8,15,14,16,17,18/E:(1,2)/rA:35nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s3;s4;;;s11s12;s5d7;s6s7;s7s8;d8;s8s13;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;/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;-.8653,-.5012,0;-.8675,1.5033,0;5.4199,-1.7297,0;7.1519,-.7296,0;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;.8677,-.9979,0;.868,2.0137,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;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;6.5359,-1.6627,0;2.8483,1.7923,0;4.5358,.9353,0;

Duplicates CHEMBL5197212

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197212.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197212.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197212.sdf

Formula	C₁₃H₁₇N₃O₂
MW	247.3
InChIKey	MHLCENDPANOMDD-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
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	3.18
logP	3.2096
PSA	67.01
MR	71.4264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.69552
PM7_Total_Energy_ev	-2975.94931
PM7_Electronic_Energy_ev	-19437.50628
PM7_Dipole_Debye	2.48786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	287.11
PM7_COSMO_Volue_cubic_ang	299.01
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.3576895905249375
OPENEYE_Name	isopropyl ~{N}-(5,6-dimethyl-1~{H}-benzimidazol-2-yl)carbamate
SMILES	c1c(c(cc2c1nc([nH]2)NC(=O)OC(C)C)C)C
Canonical_SMILES	CC(OC(=O)Nc1[nH]c2c(n1)cc(c(c2)C)C)C
InChI	1/C13H17N3O2/c1-7(2)18-13(17)16-12-14-10-5-8(3)9(4)6-11(10)15-12/h5-7H,1-4H3,(H2,14,15,16,17)/f/h14,16H
InChI_3D	1S/C13H17N3O2/c1-7(2)18-13(17)16-12-14-10-5-8(3)9(4)6-11(10)15-12/h5-7H,1-4H3,(H2,14,15,16,17)
AuxInfo	1/1/N:11,12,9,10,1,2,13,3,4,5,6,7,8,14,15,16,17,18/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/F:11,12,10,9,2,1,13,4,3,6,5,7,8,15,14,16,17,18/E:(1,2)/rA:35nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s3;s4;;;s11s12;s5d7;s6s7;s7s8;d8;s8s13;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;/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;-.8653,-.5012,0;-.8675,1.5033,0;5.4199,-1.7297,0;7.1519,-.7296,0;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;.8677,-.9979,0;.868,2.0137,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;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;6.5359,-1.6627,0;2.8483,1.7923,0;4.5358,.9353,0;
Duplicates	CHEMBL5197212
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197212.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197212.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197212.sdf