CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194842 (108028)

Formula C₁₀H₁₂N₂

MW 160.22

InChIKey RITUGMAIQCZEOG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

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 2.66

logP 2.6863

PSA 28.68

MR 50.6737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.08514

PM7_Total_Energy_ev -1762.36526

PM7_Electronic_Energy_ev -10104.63982

PM7_Dipole_Debye 3.62142

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.971

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 203.56

PM7_COSMO_Volue_cubic_ang 205.48

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 8.971

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 2.3989032101721977

OPENEYE_Name 2-isopropyl-1~{H}-benzimidazole

SMILES c1ccc2c(c1)nc([nH]2)C(C)C

Canonical_SMILES CC(c1nc2c([nH]1)cccc2)C

InChI 1/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)

AuxInfo 1/1/N:8,9,1,2,3,4,10,5,6,7,11,12/E:(1,2)(3,4)(5,6)(8,9)(11,12)/F:8,9,2,1,4,3,10,6,5,7,12,11/E:(1,2)/rA:24nCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7s8s9;s5d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.0357,1.5023,0;5.0359,-.4977,0;5.0358,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.5357,1.5023,0;5.5357,1.5023,0;5.0357,2.0023,0;5.5359,-.4977,0;4.5359,-.4977,0;5.0359,-.9977,0;5.5358,.5023,0;2.8483,1.7923,0;

Duplicates ChEBI194842

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194842.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194842.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194842.sdf

Formula	C₁₀H₁₂N₂
MW	160.22
InChIKey	RITUGMAIQCZEOG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
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	2.66
logP	2.6863
PSA	28.68
MR	50.6737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.08514
PM7_Total_Energy_ev	-1762.36526
PM7_Electronic_Energy_ev	-10104.63982
PM7_Dipole_Debye	3.62142
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.971
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	203.56
PM7_COSMO_Volue_cubic_ang	205.48
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	8.971
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	2.3989032101721977
OPENEYE_Name	2-isopropyl-1~{H}-benzimidazole
SMILES	c1ccc2c(c1)nc([nH]2)C(C)C
Canonical_SMILES	CC(c1nc2c([nH]1)cccc2)C
InChI	1/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)
AuxInfo	1/1/N:8,9,1,2,3,4,10,5,6,7,11,12/E:(1,2)(3,4)(5,6)(8,9)(11,12)/F:8,9,2,1,4,3,10,6,5,7,12,11/E:(1,2)/rA:24nCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7s8s9;s5d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.0357,1.5023,0;5.0359,-.4977,0;5.0358,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.5357,1.5023,0;5.5357,1.5023,0;5.0357,2.0023,0;5.5359,-.4977,0;4.5359,-.4977,0;5.0359,-.9977,0;5.5358,.5023,0;2.8483,1.7923,0;
Duplicates	ChEBI194842
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194842.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194842.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194842.sdf