CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07972 (7484)

Formula C₁₄H₁₃N₃

MW 223.28

InChIKey VFSVFGIODYZMOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.4973

PSA 43.84

MR 70.4404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.20074

PM7_Total_Energy_ev -2452.82645

PM7_Electronic_Energy_ev -15941.97472

PM7_Dipole_Debye 3.61335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.065

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 255.61

PM7_COSMO_Volue_cubic_ang 270.05

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 8.065

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev -4.2955

PM7_Electronigativity_ev 4.2955

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 2.4474492969889905

OPENEYE_Name 1-(m-tolyl)benzimidazol-5-amine

SMILES c1cc(cc(c1)n2cnc3c2ccc(c3)N)C

Canonical_SMILES Nc1ccc2c(c1)ncn2c1cccc(c1)C

InChI 1/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3

InChI_3D 1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3

AuxInfo 1/0/N:14,1,2,4,5,3,6,7,8,9,13,12,10,11,17,15,16/rA:30nCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s7;s3d10;d4s6;s5d7;s9;d8s10;s8s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s17;s17;/rC:4.2954,2.4328,0;3.6242,3.174,0;.868,.5079,0;3.9848,1.4768,0;;2.3347,2.013,0;.868,-1.5037,0;3.2858,-.5036,0;2.6454,2.969,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;0,-1.0058,0;1.9774,3.7131,0;2.6938,-1.3184,0;2.6938,.311,0;-.8653,-1.507,0;4.7844,2.5374,0;3.7787,3.6496,0;.868,1.0079,0;4.3204,1.1062,0;-.4337,.2487,0;1.8453,1.9105,0;.8677,-2.0037,0;3.7858,-.5036,0;1.6053,3.3791,0;2.3494,4.0471,0;1.6433,4.0852,0;-.8646,-2.007,0;-1.2987,-1.2576,0;

Duplicates DB07972

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07972.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07972.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07972.sdf

Formula	C₁₄H₁₃N₃
MW	223.28
InChIKey	VFSVFGIODYZMOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.4973
PSA	43.84
MR	70.4404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.20074
PM7_Total_Energy_ev	-2452.82645
PM7_Electronic_Energy_ev	-15941.97472
PM7_Dipole_Debye	3.61335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.065
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	255.61
PM7_COSMO_Volue_cubic_ang	270.05
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	8.065
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	-4.2955
PM7_Electronigativity_ev	4.2955
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	2.4474492969889905
OPENEYE_Name	1-(m-tolyl)benzimidazol-5-amine
SMILES	c1cc(cc(c1)n2cnc3c2ccc(c3)N)C
Canonical_SMILES	Nc1ccc2c(c1)ncn2c1cccc(c1)C
InChI	1/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3
InChI_3D	1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3
AuxInfo	1/0/N:14,1,2,4,5,3,6,7,8,9,13,12,10,11,17,15,16/rA:30nCCCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;s2d6;s7;s3d10;d4s6;s5d7;s9;d8s10;s8s11s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s17;s17;/rC:4.2954,2.4328,0;3.6242,3.174,0;.868,.5079,0;3.9848,1.4768,0;;2.3347,2.013,0;.868,-1.5037,0;3.2858,-.5036,0;2.6454,2.969,0;1.736,-1.0071,0;1.736,0,0;3.0029,1.262,0;0,-1.0058,0;1.9774,3.7131,0;2.6938,-1.3184,0;2.6938,.311,0;-.8653,-1.507,0;4.7844,2.5374,0;3.7787,3.6496,0;.868,1.0079,0;4.3204,1.1062,0;-.4337,.2487,0;1.8453,1.9105,0;.8677,-2.0037,0;3.7858,-.5036,0;1.6053,3.3791,0;2.3494,4.0471,0;1.6433,4.0852,0;-.8646,-2.007,0;-1.2987,-1.2576,0;
Duplicates	DB07972
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07972.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07972.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07972.sdf