CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03018 (3301)

Formula C₈H₁₁N

MW 121.18

InChIKey DOLQYFPDPKPQSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.4668

PSA 26.02

MR 40.7784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.60969

PM7_Total_Energy_ev -1317.71295

PM7_Electronic_Energy_ev -6697.63803

PM7_Dipole_Debye 1.13643

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.071

PM7_LUMO_Energy_ev 0.499

PM7_COSMO_Area_square_ang 169.29

PM7_COSMO_Volue_cubic_ang 166.82

PM7_Electron_Affinity_ev -0.499

PM7_Ionization_Energy_ev 8.071

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -3.786

PM7_Electronigativity_ev 3.786

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 1.67255495915986

OPENEYE_Name 3,4-dimethylaniline

SMILES c1cc(cc(c1C)C)N

Canonical_SMILES Nc1ccc(c(c1)C)C

InChI 1/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3

InChI_3D 1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;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;-.433,3.2604,0;.433,3.2604,0;

Duplicates DB03018

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03018.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03018.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03018.sdf

Formula	C₈H₁₁N
MW	121.18
InChIKey	DOLQYFPDPKPQSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.4668
PSA	26.02
MR	40.7784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.60969
PM7_Total_Energy_ev	-1317.71295
PM7_Electronic_Energy_ev	-6697.63803
PM7_Dipole_Debye	1.13643
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.071
PM7_LUMO_Energy_ev	0.499
PM7_COSMO_Area_square_ang	169.29
PM7_COSMO_Volue_cubic_ang	166.82
PM7_Electron_Affinity_ev	-0.499
PM7_Ionization_Energy_ev	8.071
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-3.786
PM7_Electronigativity_ev	3.786
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	1.67255495915986
OPENEYE_Name	3,4-dimethylaniline
SMILES	c1cc(cc(c1C)C)N
Canonical_SMILES	Nc1ccc(c(c1)C)C
InChI	1/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
InChI_3D	1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9/rA:20nCCCCCCCCNHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;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;-.433,3.2604,0;.433,3.2604,0;
Duplicates	DB03018
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03018.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03018.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03018.sdf