CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01665_p7 (1902)

Formula C₇H₈N₃

MW 134.16

InChIKey DERVZEOWPBCBHO-OEYLTYERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP -2.6639

PSA 52.36

MR 44.1781

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 255.40516

PM7_Total_Energy_ev -1516.91426

PM7_Electronic_Energy_ev -7663.23892

PM7_Dipole_Debye 7.0463

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.774

PM7_LUMO_Energy_ev -6.004

PM7_COSMO_Area_square_ang 163.38

PM7_COSMO_Volue_cubic_ang 159.05

PM7_Electron_Affinity_ev 6.004

PM7_Ionization_Energy_ev 13.774

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -9.889

PM7_Electronigativity_ev 9.889

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 12.585884298584299

OPENEYE_Name 2~{H}-benzimidazol-2-ylammonium

SMILES c1ccc2=NC(N=c2c1)[NH3+]

Canonical_SMILES [NH3+][C@@H]1N=c2c(=N1)cccc2

InChI 1/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2/p+1/fC7H8N3/h8H/q+1

InChI_3D 1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(5,6)(9,10)/F:m/E:m/rA:18nCCCCCCCNNN+HHHHHHHH/rB:s1;d1;d2;s3;s4s5;;d5s7;d6s7;s7;s1;s2;s3;s4;s7;s10;s10;s10;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;4.0289,.1656,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.6574,-.8382,0;4.3635,-.206,0;3.6943,.5371,0;4.4004,.5002,0;

Duplicates DB01665_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01665_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01665_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01665_p7.sdf

Formula	C₇H₈N₃
MW	134.16
InChIKey	DERVZEOWPBCBHO-OEYLTYERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	-2.6639
PSA	52.36
MR	44.1781
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	255.40516
PM7_Total_Energy_ev	-1516.91426
PM7_Electronic_Energy_ev	-7663.23892
PM7_Dipole_Debye	7.0463
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.774
PM7_LUMO_Energy_ev	-6.004
PM7_COSMO_Area_square_ang	163.38
PM7_COSMO_Volue_cubic_ang	159.05
PM7_Electron_Affinity_ev	6.004
PM7_Ionization_Energy_ev	13.774
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-9.889
PM7_Electronigativity_ev	9.889
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	12.585884298584299
OPENEYE_Name	2~{H}-benzimidazol-2-ylammonium
SMILES	c1ccc2=NC(N=c2c1)[NH3+]
Canonical_SMILES	[NH3+][C@@H]1N=c2c(=N1)cccc2
InChI	1/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2/p+1/fC7H8N3/h8H/q+1
InChI_3D	1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(5,6)(9,10)/F:m/E:m/rA:18nCCCCCCCNNN+HHHHHHHH/rB:s1;d1;d2;s3;s4s5;;d5s7;d6s7;s7;s1;s2;s3;s4;s7;s10;s10;s10;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;4.0289,.1656,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.6574,-.8382,0;4.3635,-.206,0;3.6943,.5371,0;4.4004,.5002,0;
Duplicates	DB01665_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01665_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01665_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01665_p7.sdf