CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36641_s0_p7_t0 (11924)

Formula C₇H₇N₂

MW 119.15

InChIKey VRKAZVNMMPXRKG-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 1

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 0.9

logP 0.0493

PSA 36.21

MR 45.5717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 253.0616

PM7_Total_Energy_ev -1317.12578

PM7_Electronic_Energy_ev -6357.89663

PM7_Dipole_Debye 4.79707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.385

PM7_LUMO_Energy_ev -6.479

PM7_COSMO_Area_square_ang 148.92

PM7_COSMO_Volue_cubic_ang 144.31

PM7_Electron_Affinity_ev 6.479

PM7_Ionization_Energy_ev 14.385

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -10.432

PM7_Electronigativity_ev 10.432

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 13.765067543637743

OPENEYE_Name (3~{a}~{S})-3~{a}~{H}-benzimidazol-3-ium

SMILES C1=CC2=NC=[NH+]C2C=C1

Canonical_SMILES C1=CC2=NC=[NH][C@H]2C=C1

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

InChI_3D 1S/C7H7N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6,8H/t6-/m0/s1

AuxInfo 1/1/N:3,1,4,2,5,7,6,8,9/F:m/rA:16cCCCCCCCN+NHHHHHHH/rB:d1;s1;d3;;s2;s4s6;d5s7;s5d6;s1;s2;s3;s4;s5;s7;s8;/rC:;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;2.6938,-.3126,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;3.7858,.5022,0;1.7898,1.5029,0;2.8483,1.7923,0;

Duplicates ChEBI36641_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36641_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36641_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36641_s0_p7_t0.sdf

Formula	C₇H₇N₂
MW	119.15
InChIKey	VRKAZVNMMPXRKG-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	1
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	0.9
logP	0.0493
PSA	36.21
MR	45.5717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	253.0616
PM7_Total_Energy_ev	-1317.12578
PM7_Electronic_Energy_ev	-6357.89663
PM7_Dipole_Debye	4.79707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.385
PM7_LUMO_Energy_ev	-6.479
PM7_COSMO_Area_square_ang	148.92
PM7_COSMO_Volue_cubic_ang	144.31
PM7_Electron_Affinity_ev	6.479
PM7_Ionization_Energy_ev	14.385
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-10.432
PM7_Electronigativity_ev	10.432
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	13.765067543637743
OPENEYE_Name	(3~{a}~{S})-3~{a}~{H}-benzimidazol-3-ium
SMILES	C1=CC2=NC=[NH+]C2C=C1
Canonical_SMILES	C1=CC2=NC=[NH][C@H]2C=C1
InChI	1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H/p+1/fC7H7N2/h8H/q+1
InChI_3D	1S/C7H7N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6,8H/t6-/m0/s1
AuxInfo	1/1/N:3,1,4,2,5,7,6,8,9/F:m/rA:16cCCCCCCCN+NHHHHHHH/rB:d1;s1;d3;;s2;s4s6;d5s7;s5d6;s1;s2;s3;s4;s5;s7;s8;/rC:;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,1.3168,0;2.6938,-.3126,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;3.7858,.5022,0;1.7898,1.5029,0;2.8483,1.7923,0;
Duplicates	ChEBI36641_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36641_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36641_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36641_s0_p7_t0.sdf