CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14141 (11833)

Formula C₆H₈N₂

MW 108.14

InChIKey CBCKQZAAMUWICA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 2.0134

PSA 52.04

MR 35.2508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.22452

PM7_Total_Energy_ev -1217.2402

PM7_Electronic_Energy_ev -5501.0588

PM7_Dipole_Debye 0.08625

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -7.421

PM7_LUMO_Energy_ev 0.358

PM7_COSMO_Area_square_ang 147.12

PM7_COSMO_Volue_cubic_ang 138.82

PM7_Electron_Affinity_ev -0.358

PM7_Ionization_Energy_ev 7.421

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -3.5315

PM7_Electronigativity_ev 3.5315

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 1.6032256395423576

OPENEYE_Name benzene-1,4-diamine

SMILES c1cc(ccc1N)N

Canonical_SMILES Nc1ccc(cc1)N

InChI 1/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

InChI_3D 1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:16nCCCCCCNNHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;s1;s2;s3;s4;s7;s7;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates DB14141

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14141.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14141.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14141.sdf

Formula	C₆H₈N₂
MW	108.14
InChIKey	CBCKQZAAMUWICA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	2.0134
PSA	52.04
MR	35.2508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.22452
PM7_Total_Energy_ev	-1217.2402
PM7_Electronic_Energy_ev	-5501.0588
PM7_Dipole_Debye	0.08625
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-7.421
PM7_LUMO_Energy_ev	0.358
PM7_COSMO_Area_square_ang	147.12
PM7_COSMO_Volue_cubic_ang	138.82
PM7_Electron_Affinity_ev	-0.358
PM7_Ionization_Energy_ev	7.421
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-3.5315
PM7_Electronigativity_ev	3.5315
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	1.6032256395423576
OPENEYE_Name	benzene-1,4-diamine
SMILES	c1cc(ccc1N)N
Canonical_SMILES	Nc1ccc(cc1)N
InChI	1/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
InChI_3D	1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:16nCCCCCCNNHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;s1;s2;s3;s4;s7;s7;s8;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.433,-1.25,0;-.433,-1.25,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	DB14141
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14141.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14141.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14141.sdf