CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194822 (108007)

Formula C₇H₉NO₂

MW 139.15

InChIKey PAGTXDLKXRBHFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 0.5879

PSA 53.35

MR 37.3538

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.05338

PM7_Total_Energy_ev -1757.73957

PM7_Electronic_Energy_ev -8362.29685

PM7_Dipole_Debye 2.60265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 172.78

PM7_COSMO_Volue_cubic_ang 167.02

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 8.911

PM7_Global_Hardness_ev 4.4555

PM7_Global_Softness_ev 0.22444170126809562

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.113875

PM7_Electrophilicity_ev 2.6642639714959038

OPENEYE_Name 2-(hydroxymethyl)-6-methyl-pyridin-3-ol

SMILES c1cc(nc(c1O)CO)C

Canonical_SMILES OCc1nc(C)ccc1O

InChI 1/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3

InChI_3D 1S/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3

AuxInfo 1/0/N:6,2,1,7,4,5,3,8,10,9/rA:19nCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;s4;s5;d4s5;s3;s7;s1;s2;s6;s6;s6;s7;s7;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.0104,0;1.7328,-.0038,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;2.604,2.9976,0;

Duplicates ChEBI194822

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194822.sdf

Formula	C₇H₉NO₂
MW	139.15
InChIKey	PAGTXDLKXRBHFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	0.5879
PSA	53.35
MR	37.3538
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.05338
PM7_Total_Energy_ev	-1757.73957
PM7_Electronic_Energy_ev	-8362.29685
PM7_Dipole_Debye	2.60265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	172.78
PM7_COSMO_Volue_cubic_ang	167.02
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	8.911
PM7_Global_Hardness_ev	4.4555
PM7_Global_Softness_ev	0.22444170126809562
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.113875
PM7_Electrophilicity_ev	2.6642639714959038
OPENEYE_Name	2-(hydroxymethyl)-6-methyl-pyridin-3-ol
SMILES	c1cc(nc(c1O)CO)C
Canonical_SMILES	OCc1nc(C)ccc1O
InChI	1/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3
InChI_3D	1S/C7H9NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-3,9-10H,4H2,1H3
AuxInfo	1/0/N:6,2,1,7,4,5,3,8,10,9/rA:19nCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;s4;s5;d4s5;s3;s7;s1;s2;s6;s6;s6;s7;s7;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;1.735,2.0001,0;0,2.0104,0;1.7328,-.0038,0;2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;2.604,2.9976,0;
Duplicates	ChEBI194822
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194822.sdf