CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8092 (3629)

Formula C₆H₈N₂

MW 108.14

InChIKey WZCQRUWWHSTZEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 19.4343

PM7_Total_Energy_ev -1217.48992

PM7_Electronic_Energy_ev -5513.46334

PM7_Dipole_Debye 1.71481

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.084

PM7_LUMO_Energy_ev 0.682

PM7_COSMO_Area_square_ang 147.54

PM7_COSMO_Volue_cubic_ang 138.7

PM7_Electron_Affinity_ev -0.682

PM7_Ionization_Energy_ev 8.084

PM7_Energy_Gap_ev 8.766

PM7_Global_Hardness_ev 4.383

PM7_Global_Softness_ev 0.22815423226100845

PM7_Chemical_Potential_ev -3.701

PM7_Electronigativity_ev 3.701

PM7_Back_Donation_Energy_ev -1.09575

PM7_Electrophilicity_ev 1.5625600045630847

OPENEYE_Name benzene-1,3-diamine

SMILES c1cc(cc(c1)N)N

Canonical_SMILES Nc1cccc(c1)N

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(5,6)(7,8)/rA:16nCCCCCCNNHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI8092

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8092.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8092.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8092.sdf

Formula	C₆H₈N₂
MW	108.14
InChIKey	WZCQRUWWHSTZEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	19.4343
PM7_Total_Energy_ev	-1217.48992
PM7_Electronic_Energy_ev	-5513.46334
PM7_Dipole_Debye	1.71481
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.084
PM7_LUMO_Energy_ev	0.682
PM7_COSMO_Area_square_ang	147.54
PM7_COSMO_Volue_cubic_ang	138.7
PM7_Electron_Affinity_ev	-0.682
PM7_Ionization_Energy_ev	8.084
PM7_Energy_Gap_ev	8.766
PM7_Global_Hardness_ev	4.383
PM7_Global_Softness_ev	0.22815423226100845
PM7_Chemical_Potential_ev	-3.701
PM7_Electronigativity_ev	3.701
PM7_Back_Donation_Energy_ev	-1.09575
PM7_Electrophilicity_ev	1.5625600045630847
OPENEYE_Name	benzene-1,3-diamine
SMILES	c1cc(cc(c1)N)N
Canonical_SMILES	Nc1cccc(c1)N
InChI	1/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2
InChI_3D	1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)(5,6)(7,8)/rA:16nCCCCCCNNHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s1;s2;s3;s4;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.7321,-.5038,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI8092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8092.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8092.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8092.sdf