CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06728 (6057)

Formula C₆H₇N

MW 93.13

InChIKey PAYRUJLWNCNPSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 14

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 1.19

logP 1.85

PSA 26.02

MR 30.8464

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.08079

PM7_Total_Energy_ev -1017.48852

PM7_Electronic_Energy_ev -4333.30876

PM7_Dipole_Debye 1.78792

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev 0.357

PM7_COSMO_Area_square_ang 133.39

PM7_COSMO_Volue_cubic_ang 123.29

PM7_Electron_Affinity_ev -0.357

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -4.0055

PM7_Electronigativity_ev 4.0055

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 1.838857335243553

OPENEYE_Name aniline

SMILES c1ccc(cc1)N

Canonical_SMILES Nc1ccccc1

InChI 1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

InChI_3D 1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:14nCCCCCCNHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates DB06728

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06728.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06728.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06728.sdf

Formula	C₆H₇N
MW	93.13
InChIKey	PAYRUJLWNCNPSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	14
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	1.19
logP	1.85
PSA	26.02
MR	30.8464
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.08079
PM7_Total_Energy_ev	-1017.48852
PM7_Electronic_Energy_ev	-4333.30876
PM7_Dipole_Debye	1.78792
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	0.357
PM7_COSMO_Area_square_ang	133.39
PM7_COSMO_Volue_cubic_ang	123.29
PM7_Electron_Affinity_ev	-0.357
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-4.0055
PM7_Electronigativity_ev	4.0055
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	1.838857335243553
OPENEYE_Name	aniline
SMILES	c1ccc(cc1)N
Canonical_SMILES	Nc1ccccc1
InChI	1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
InChI_3D	1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(2,3)(4,5)/rA:14nCCCCCCNHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s1;s2;s3;s4;s5;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	DB06728
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06728.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06728.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06728.sdf