CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50446 (14414)

Formula C₆H₇NO₂

MW 125.13

InChIKey NAKOPKHXTPVJIZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 1.2663

PSA 52.49

MR 33.6932

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.20968

PM7_Total_Energy_ev -1606.58383

PM7_Electronic_Energy_ev -6956.59733

PM7_Dipole_Debye 2.29164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.508

PM7_LUMO_Energy_ev 0.144

PM7_COSMO_Area_square_ang 153.64

PM7_COSMO_Volue_cubic_ang 146.76

PM7_Electron_Affinity_ev -0.144

PM7_Ionization_Energy_ev 8.508

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -4.182

PM7_Electronigativity_ev 4.182

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 2.021396671289875

OPENEYE_Name 3-(hydroxyamino)phenol

SMILES c1cc(cc(c1)O)NO

Canonical_SMILES ONc1cccc(c1)O

InChI 1/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H

InChI_3D 1S/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:16nCCCCCCNOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;s1;s2;s3;s4;s7;s8;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;-.433,3.2604,0;3.0322,.2444,0;

Duplicates ChEBI50446

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50446.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50446.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50446.sdf

Formula	C₆H₇NO₂
MW	125.13
InChIKey	NAKOPKHXTPVJIZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	1.2663
PSA	52.49
MR	33.6932
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.20968
PM7_Total_Energy_ev	-1606.58383
PM7_Electronic_Energy_ev	-6956.59733
PM7_Dipole_Debye	2.29164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.508
PM7_LUMO_Energy_ev	0.144
PM7_COSMO_Area_square_ang	153.64
PM7_COSMO_Volue_cubic_ang	146.76
PM7_Electron_Affinity_ev	-0.144
PM7_Ionization_Energy_ev	8.508
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-4.182
PM7_Electronigativity_ev	4.182
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	2.021396671289875
OPENEYE_Name	3-(hydroxyamino)phenol
SMILES	c1cc(cc(c1)O)NO
Canonical_SMILES	ONc1cccc(c1)O
InChI	1/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H
InChI_3D	1S/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:16nCCCCCCNOOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;s1;s2;s3;s4;s7;s8;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;-.433,3.2604,0;3.0322,.2444,0;
Duplicates	ChEBI50446
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50446.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50446.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50446.sdf