CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02591 (2867)

Formula C₉H₁₀N₂

MW 146.19

InChIKey LJUQGASMPRMWIW-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.1797

PSA 28.68

MR 46.0257

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.68383

PM7_Total_Energy_ev -1612.51765

PM7_Electronic_Energy_ev -8713.60213

PM7_Dipole_Debye 3.83849

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 183.05

PM7_COSMO_Volue_cubic_ang 184.92

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 2.403435153190509

OPENEYE_Name 5,6-dimethyl-1~{H}-benzimidazole

SMILES c1c(c(cc2c1nc[nH]2)C)C

Canonical_SMILES Cc1cc2[nH]cnc2cc1C

InChI 1/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)

AuxInfo 1/1/N:8,9,1,2,3,4,5,6,7,10,11/E:(1,2)(3,4)(6,7)(8,9)(10,11)/F:9,8,2,1,3,5,4,7,6,11,10/rA:21nCCCCCCCCCNNHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s4;s5;d3s6;s3s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-.8653,-.5012,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;-.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;2.8483,1.7923,0;

Duplicates DB02591

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02591.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02591.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02591.sdf

Formula	C₉H₁₀N₂
MW	146.19
InChIKey	LJUQGASMPRMWIW-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.1797
PSA	28.68
MR	46.0257
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.68383
PM7_Total_Energy_ev	-1612.51765
PM7_Electronic_Energy_ev	-8713.60213
PM7_Dipole_Debye	3.83849
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	183.05
PM7_COSMO_Volue_cubic_ang	184.92
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	2.403435153190509
OPENEYE_Name	5,6-dimethyl-1~{H}-benzimidazole
SMILES	c1c(c(cc2c1nc[nH]2)C)C
Canonical_SMILES	Cc1cc2[nH]cnc2cc1C
InChI	1/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
AuxInfo	1/1/N:8,9,1,2,3,4,5,6,7,10,11/E:(1,2)(3,4)(6,7)(8,9)(10,11)/F:9,8,2,1,3,5,4,7,6,11,10/rA:21nCCCCCCCCCNNHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s4;s5;d3s6;s3s7;s1;s2;s3;s8;s8;s8;s9;s9;s9;s11;/rC:.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;-.8653,-.5012,0;-.8675,1.5033,0;2.6938,-.3126,0;2.6938,1.3168,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;-.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;2.8483,1.7923,0;
Duplicates	DB02591
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02591.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02591.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02591.sdf