CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01726 (1958)

Formula C₆H₇NO

MW 109.13

InChIKey CDAWCLOXVUBKRW-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 -19.31238

PM7_Total_Energy_ev -1312.77851

PM7_Electronic_Energy_ev -5674.6317

PM7_Dipole_Debye 0.70667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.156

PM7_LUMO_Energy_ev 0.187

PM7_COSMO_Area_square_ang 141.94

PM7_COSMO_Volue_cubic_ang 133.48

PM7_Electron_Affinity_ev -0.187

PM7_Ionization_Energy_ev 8.156

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -3.9845

PM7_Electronigativity_ev 3.9845

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 1.902941417955172

OPENEYE_Name 2-aminophenol

SMILES c1ccc(c(c1)N)O

Canonical_SMILES Nc1ccccc1O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:15nCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates DB01726

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01726.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01726.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01726.sdf

Formula	C₆H₇NO
MW	109.13
InChIKey	CDAWCLOXVUBKRW-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	-19.31238
PM7_Total_Energy_ev	-1312.77851
PM7_Electronic_Energy_ev	-5674.6317
PM7_Dipole_Debye	0.70667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.156
PM7_LUMO_Energy_ev	0.187
PM7_COSMO_Area_square_ang	141.94
PM7_COSMO_Volue_cubic_ang	133.48
PM7_Electron_Affinity_ev	-0.187
PM7_Ionization_Energy_ev	8.156
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-3.9845
PM7_Electronigativity_ev	3.9845
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	1.902941417955172
OPENEYE_Name	2-aminophenol
SMILES	c1ccc(c(c1)N)O
Canonical_SMILES	Nc1ccccc1O
InChI	1/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
InChI_3D	1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:15nCCCCCCNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	DB01726
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01726.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01726.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01726.sdf