CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36636 (11921)

Formula C₈H₆N₂O

MW 146.15

InChIKey DQOSJWYZDQIMGM-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.3754

PSA 45.75

MR 41.4812

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.27937

PM7_Total_Energy_ev -1729.74429

PM7_Electronic_Energy_ev -8316.81038

PM7_Dipole_Debye 5.69211

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.436

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 172.7

PM7_COSMO_Volue_cubic_ang 168.47

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 9.436

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -5.2815

PM7_Electronigativity_ev 5.2815

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 3.3571118365627632

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

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

Canonical_SMILES O=Cc1nc2c([nH]1)cccc2

InChI 1/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)/f/h9H

InChI_3D 1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,10,11/E:(1,2)(3,4)(6,7)(9,10)/F:2,1,4,3,8,6,5,7,10,9,11/rA:17nCCCCCCCCNNOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6s7;d8;s1;s2;s3;s4;s8;s10;/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;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7858,-.3637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.5358,.9353,0;2.8483,1.7923,0;

Duplicates ChEBI36636

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36636.sdf

Formula	C₈H₆N₂O
MW	146.15
InChIKey	DQOSJWYZDQIMGM-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.3754
PSA	45.75
MR	41.4812
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.27937
PM7_Total_Energy_ev	-1729.74429
PM7_Electronic_Energy_ev	-8316.81038
PM7_Dipole_Debye	5.69211
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.436
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	172.7
PM7_COSMO_Volue_cubic_ang	168.47
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	9.436
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-5.2815
PM7_Electronigativity_ev	5.2815
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	3.3571118365627632
OPENEYE_Name	1~{H}-benzimidazole-2-carbaldehyde
SMILES	c1ccc2c(c1)nc([nH]2)C=O
Canonical_SMILES	O=Cc1nc2c([nH]1)cccc2
InChI	1/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)/f/h9H
InChI_3D	1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,10,11/E:(1,2)(3,4)(6,7)(9,10)/F:2,1,4,3,8,6,5,7,10,9,11/rA:17nCCCCCCCCNNOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6s7;d8;s1;s2;s3;s4;s8;s10;/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;4.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7858,-.3637,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.5358,.9353,0;2.8483,1.7923,0;
Duplicates	ChEBI36636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36636.sdf