CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03180 (3451)

Formula C₈H₁₂N₂

MW 136.2

InChIKey XSZYBMMYQCYIPC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

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 1.01

logP 2.6302

PSA 52.04

MR 45.1828

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.30645

PM7_Total_Energy_ev -1517.43208

PM7_Electronic_Energy_ev -8112.56571

PM7_Dipole_Debye 0.81042

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.614

PM7_LUMO_Energy_ev 0.511

PM7_COSMO_Area_square_ang 181.02

PM7_COSMO_Volue_cubic_ang 181.16

PM7_Electron_Affinity_ev -0.511

PM7_Ionization_Energy_ev 7.614

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -3.5515

PM7_Electronigativity_ev 3.5515

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 1.5523879692307692

OPENEYE_Name 4,5-dimethylbenzene-1,2-diamine

SMILES c1c(c(cc(c1N)N)C)C

Canonical_SMILES Cc1cc(N)c(cc1C)N

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

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

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates DB03180

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03180.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03180.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03180.sdf

Formula	C₈H₁₂N₂
MW	136.2
InChIKey	XSZYBMMYQCYIPC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
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	1.01
logP	2.6302
PSA	52.04
MR	45.1828
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.30645
PM7_Total_Energy_ev	-1517.43208
PM7_Electronic_Energy_ev	-8112.56571
PM7_Dipole_Debye	0.81042
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.614
PM7_LUMO_Energy_ev	0.511
PM7_COSMO_Area_square_ang	181.02
PM7_COSMO_Volue_cubic_ang	181.16
PM7_Electron_Affinity_ev	-0.511
PM7_Ionization_Energy_ev	7.614
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-3.5515
PM7_Electronigativity_ev	3.5515
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	1.5523879692307692
OPENEYE_Name	4,5-dimethylbenzene-1,2-diamine
SMILES	c1c(c(cc(c1N)N)C)C
Canonical_SMILES	Cc1cc(N)c(cc1C)N
InChI	1/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3
InChI_3D	1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22nCCCCCCCCNNHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	DB03180
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03180.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03180.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03180.sdf