CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01665_p0 (1901)

Formula C₇H₇N₃

MW 133.15

InChIKey DERVZEOWPBCBHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP -1.2468

PSA 50.74

MR 42.9204

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.7411

PM7_Total_Energy_ev -1510.29702

PM7_Electronic_Energy_ev -7440.69223

PM7_Dipole_Debye 4.43443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.051

PM7_LUMO_Energy_ev -1.792

PM7_COSMO_Area_square_ang 161.23

PM7_COSMO_Volue_cubic_ang 157.33

PM7_Electron_Affinity_ev 1.792

PM7_Ionization_Energy_ev 10.051

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -5.9215

PM7_Electronigativity_ev 5.9215

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 4.2455699539895875

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

SMILES c1ccc2=NC(N=c2c1)N

Canonical_SMILES N[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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(5,6)(9,10)/rA:17nCCCCCCCNNNHHHHHHH/rB:s1;d1;d2;s3;s4s5;;d5s7;d6s7;s7;s1;s2;s3;s4;s7;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;4.029,-1.1727,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;4.5045,-1.0182,0;3.925,-1.6618,0;

Duplicates DB01665_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01665_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01665_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01665_p0.sdf

Formula	C₇H₇N₃
MW	133.15
InChIKey	DERVZEOWPBCBHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	-1.2468
PSA	50.74
MR	42.9204
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.7411
PM7_Total_Energy_ev	-1510.29702
PM7_Electronic_Energy_ev	-7440.69223
PM7_Dipole_Debye	4.43443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.051
PM7_LUMO_Energy_ev	-1.792
PM7_COSMO_Area_square_ang	161.23
PM7_COSMO_Volue_cubic_ang	157.33
PM7_Electron_Affinity_ev	1.792
PM7_Ionization_Energy_ev	10.051
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-5.9215
PM7_Electronigativity_ev	5.9215
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	4.2455699539895875
OPENEYE_Name	2~{H}-benzimidazol-2-amine
SMILES	c1ccc2=NC(N=c2c1)N
Canonical_SMILES	N[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
InChI_3D	1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(5,6)(9,10)/rA:17nCCCCCCCNNNHHHHHHH/rB:s1;d1;d2;s3;s4s5;;d5s7;d6s7;s7;s1;s2;s3;s4;s7;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;4.029,-1.1727,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;4.5045,-1.0182,0;3.925,-1.6618,0;
Duplicates	DB01665_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01665_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01665_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01665_p0.sdf