CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08826 (8459)

Formula C₇H₉NO₂

MW 139.15

InChIKey TZXKOCQBRNJULO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.59

logP 0.3993

PSA 42.23

MR 38.953

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.62637

PM7_Total_Energy_ev -1757.61175

PM7_Electronic_Energy_ev -8498.3149

PM7_Dipole_Debye 7.05168

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.456

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 168.98

PM7_COSMO_Volue_cubic_ang 168.62

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 8.456

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -4.2135

PM7_Electronigativity_ev 4.2135

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 2.0923491160872127

OPENEYE_Name 3-hydroxy-1,2-dimethyl-pyridin-4-one

SMILES c1cn(c(c(c1=O)O)C)C

Canonical_SMILES Cn1ccc(=O)c(c1C)O

InChI 1/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3

InChI_3D 1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3

AuxInfo 1/0/N:6,7,1,2,4,5,3,8,9,10/rA:19nCCCCCCCNOOHHHHHHHHH/rB:d1;;d3;s1s3;s4;;s2s4s7;d5;s3;s1;s2;s6;s6;s6;s7;s7;s7;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;0,3.0104,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.1662,.2456,0;

Duplicates DB08826

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08826.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08826.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08826.sdf

Formula	C₇H₉NO₂
MW	139.15
InChIKey	TZXKOCQBRNJULO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.59
logP	0.3993
PSA	42.23
MR	38.953
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.62637
PM7_Total_Energy_ev	-1757.61175
PM7_Electronic_Energy_ev	-8498.3149
PM7_Dipole_Debye	7.05168
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.456
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	168.98
PM7_COSMO_Volue_cubic_ang	168.62
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	8.456
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-4.2135
PM7_Electronigativity_ev	4.2135
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	2.0923491160872127
OPENEYE_Name	3-hydroxy-1,2-dimethyl-pyridin-4-one
SMILES	c1cn(c(c(c1=O)O)C)C
Canonical_SMILES	Cn1ccc(=O)c(c1C)O
InChI	1/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3
InChI_3D	1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3
AuxInfo	1/0/N:6,7,1,2,4,5,3,8,9,10/rA:19nCCCCCCCNOOHHHHHHHHH/rB:d1;;d3;s1s3;s4;;s2s4s7;d5;s3;s1;s2;s6;s6;s6;s7;s7;s7;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;0,3.0104,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.1662,.2456,0;
Duplicates	DB08826
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08826.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08826.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08826.sdf