CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14144 (11835)

Formula C₆H₇NO

MW 109.13

InChIKey PLIKAWJENQZMHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.3

logP 1.5556

PSA 46.25

MR 32.8694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.79147

PM7_Total_Energy_ev -1312.80535

PM7_Electronic_Energy_ev -5603.64156

PM7_Dipole_Debye 2.58294

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.084

PM7_LUMO_Energy_ev 0.06

PM7_COSMO_Area_square_ang 143.17

PM7_COSMO_Volue_cubic_ang 134.34

PM7_Electron_Affinity_ev -0.06

PM7_Ionization_Energy_ev 8.084

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -4.012

PM7_Electronigativity_ev 4.012

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 1.976442043222004

OPENEYE_Name 4-aminophenol

SMILES c1cc(ccc1N)O

Canonical_SMILES Nc1ccc(cc1)O

InChI 1/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

InChI_3D 1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)/rA:15nCCCCCCNOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;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;.433,-1.25,0;-.433,-1.25,0;-.433,3.2604,0;

Duplicates DB14144

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14144.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14144.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14144.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	PLIKAWJENQZMHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.3
logP	1.5556
PSA	46.25
MR	32.8694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.79147
PM7_Total_Energy_ev	-1312.80535
PM7_Electronic_Energy_ev	-5603.64156
PM7_Dipole_Debye	2.58294
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.084
PM7_LUMO_Energy_ev	0.06
PM7_COSMO_Area_square_ang	143.17
PM7_COSMO_Volue_cubic_ang	134.34
PM7_Electron_Affinity_ev	-0.06
PM7_Ionization_Energy_ev	8.084
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-4.012
PM7_Electronigativity_ev	4.012
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	1.976442043222004
OPENEYE_Name	4-aminophenol
SMILES	c1cc(ccc1N)O
Canonical_SMILES	Nc1ccc(cc1)O
InChI	1/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
InChI_3D	1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)/rA:15nCCCCCCNOHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s1;s2;s3;s4;s7;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;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;.433,-1.25,0;-.433,-1.25,0;-.433,3.2604,0;
Duplicates	DB14144
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14144.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14144.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14144.sdf