CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187907_t0 (102282)

Formula C₅H₇NO₂

MW 113.12

InChIKey ZASHOCGHVFPXGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP 0.5847

PSA 43.7

MR 32.1993

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.00731

PM7_Total_Energy_ev -1483.01321

PM7_Electronic_Energy_ev -6207.49983

PM7_Dipole_Debye 1.29725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.762

PM7_LUMO_Energy_ev 0.331

PM7_COSMO_Area_square_ang 142.74

PM7_COSMO_Volue_cubic_ang 133.8

PM7_Electron_Affinity_ev -0.331

PM7_Ionization_Energy_ev 7.762

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -3.7155

PM7_Electronigativity_ev 3.7155

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 1.7057877486716917

OPENEYE_Name 1-hydroxy-2~{H}-pyridin-3-ol

SMILES C1=CN(CC(=C1)O)O

Canonical_SMILES ON1C=CC=C(C1)O

InChI 1/C5H7NO2/c7-5-2-1-3-6(8)4-5/h1-3,7-8H,4H2

InChI_3D 1S/C5H7NO2/c7-5-2-1-3-6(8)4-5/h1-3,7-8H,4H2

AuxInfo 1/0/N:1,2,3,5,4,6,7,8/rA:15cCCCCCNOOHHHHHHH/rB:s1;d1;d2;s4;s3s5;s4;s6;s1;s2;s3;s5;s5;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.0404,1.9719,0;1.3597,1.4149,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI187907_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187907_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187907_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187907_t0.sdf

Formula	C₅H₇NO₂
MW	113.12
InChIKey	ZASHOCGHVFPXGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	0.5847
PSA	43.7
MR	32.1993
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.00731
PM7_Total_Energy_ev	-1483.01321
PM7_Electronic_Energy_ev	-6207.49983
PM7_Dipole_Debye	1.29725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.762
PM7_LUMO_Energy_ev	0.331
PM7_COSMO_Area_square_ang	142.74
PM7_COSMO_Volue_cubic_ang	133.8
PM7_Electron_Affinity_ev	-0.331
PM7_Ionization_Energy_ev	7.762
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-3.7155
PM7_Electronigativity_ev	3.7155
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	1.7057877486716917
OPENEYE_Name	1-hydroxy-2~{H}-pyridin-3-ol
SMILES	C1=CN(CC(=C1)O)O
Canonical_SMILES	ON1C=CC=C(C1)O
InChI	1/C5H7NO2/c7-5-2-1-3-6(8)4-5/h1-3,7-8H,4H2
InChI_3D	1S/C5H7NO2/c7-5-2-1-3-6(8)4-5/h1-3,7-8H,4H2
AuxInfo	1/0/N:1,2,3,5,4,6,7,8/rA:15cCCCCCNOOHHHHHHH/rB:s1;d1;d2;s4;s3s5;s4;s6;s1;s2;s3;s5;s5;s7;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.0404,1.9719,0;1.3597,1.4149,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI187907_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187907_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187907_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187907_t0.sdf