CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36623_p7_t0 (11911)

Formula C₇H₇N₂

MW 119.15

InChIKey VSTRESXSGAUGKC-CDFDOQGUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 0.3025

PSA 28.68

MR 35.7267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.03806

PM7_Total_Energy_ev -1317.77594

PM7_Electronic_Energy_ev -6319.96947

PM7_Dipole_Debye 3.81192

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.712

PM7_LUMO_Energy_ev -6.576

PM7_COSMO_Area_square_ang 149.65

PM7_COSMO_Volue_cubic_ang 143.69

PM7_Electron_Affinity_ev 6.576

PM7_Ionization_Energy_ev 14.712

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -10.644

PM7_Electronigativity_ev 10.644

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 13.925115044247788

OPENEYE_Name 4~{H}-benzimidazol-1-ium

SMILES C1=CCC2=NC=[NH+]C2=C1

Canonical_SMILES C1=CC=c2c(C1)nc[nH]2

InChI 1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2/p+1/fC7H7N2/h8H/q+1

InChI_3D 1S/C7H7N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5,8H,4H2

AuxInfo 1/1/N:1,3,2,7,4,5,6,8,9/F:m/rA:16nCCCCCCCN+NHHHHHHH/rB:s1;d1;;d2;s5;s3s6;d4s5;s4d6;s1;s2;s3;s4;s7;s7;s8;/rC:;.868,-.4979,0;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;3.7858,.5022,0;.5459,1.8961,0;1.1901,1.8961,0;2.8483,-.7881,0;

Duplicates ChEBI36623_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36623_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36623_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36623_p7_t0.sdf

Formula	C₇H₇N₂
MW	119.15
InChIKey	VSTRESXSGAUGKC-CDFDOQGUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	0.3025
PSA	28.68
MR	35.7267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.03806
PM7_Total_Energy_ev	-1317.77594
PM7_Electronic_Energy_ev	-6319.96947
PM7_Dipole_Debye	3.81192
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.712
PM7_LUMO_Energy_ev	-6.576
PM7_COSMO_Area_square_ang	149.65
PM7_COSMO_Volue_cubic_ang	143.69
PM7_Electron_Affinity_ev	6.576
PM7_Ionization_Energy_ev	14.712
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-10.644
PM7_Electronigativity_ev	10.644
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	13.925115044247788
OPENEYE_Name	4~{H}-benzimidazol-1-ium
SMILES	C1=CCC2=NC=[NH+]C2=C1
Canonical_SMILES	C1=CC=c2c(C1)nc[nH]2
InChI	1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2/p+1/fC7H7N2/h8H/q+1
InChI_3D	1S/C7H7N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5,8H,4H2
AuxInfo	1/1/N:1,3,2,7,4,5,6,8,9/F:m/rA:16nCCCCCCCN+NHHHHHHH/rB:s1;d1;;d2;s5;s3s6;d4s5;s4d6;s1;s2;s3;s4;s7;s7;s8;/rC:;.868,-.4979,0;0,1.0058,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;3.7858,.5022,0;.5459,1.8961,0;1.1901,1.8961,0;2.8483,-.7881,0;
Duplicates	ChEBI36623_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36623_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36623_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36623_p7_t0.sdf