CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15783 (5172)

Formula C₈H₁₂N₂

MW 136.2

InChIKey BZORFPDSXLZWJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.916

PSA 29.26

MR 45.0534

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.00355

PM7_Total_Energy_ev -1516.50109

PM7_Electronic_Energy_ev -8048.68039

PM7_Dipole_Debye 1.02116

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -7.056

PM7_LUMO_Energy_ev 0.534

PM7_COSMO_Area_square_ang 182.26

PM7_COSMO_Volue_cubic_ang 181.74

PM7_Electron_Affinity_ev -0.534

PM7_Ionization_Energy_ev 7.056

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -3.261

PM7_Electronigativity_ev 3.261

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 1.4010699604743082

OPENEYE_Name ~{N}4,~{N}4-dimethylbenzene-1,4-diamine

SMILES c1cc(ccc1N)N(C)C

Canonical_SMILES CN(c1ccc(cc1)N)C

InChI 1/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3

InChI_3D 1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)(3,4)(5,6)/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s6s7s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;.433,-1.25,0;-.433,-1.25,0;

Duplicates ChEBI15783

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15783.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15783.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15783.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	BZORFPDSXLZWJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.916
PSA	29.26
MR	45.0534
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.00355
PM7_Total_Energy_ev	-1516.50109
PM7_Electronic_Energy_ev	-8048.68039
PM7_Dipole_Debye	1.02116
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-7.056
PM7_LUMO_Energy_ev	0.534
PM7_COSMO_Area_square_ang	182.26
PM7_COSMO_Volue_cubic_ang	181.74
PM7_Electron_Affinity_ev	-0.534
PM7_Ionization_Energy_ev	7.056
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-3.261
PM7_Electronigativity_ev	3.261
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	1.4010699604743082
OPENEYE_Name	~{N}4,~{N}4-dimethylbenzene-1,4-diamine
SMILES	c1cc(ccc1N)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)N)C
InChI	1/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3
InChI_3D	1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)(3,4)(5,6)/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s6s7s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;.433,-1.25,0;-.433,-1.25,0;
Duplicates	ChEBI15783
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15783.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15783.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15783.sdf