CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112329 (13502)

Formula C₉H₁₃NO₄

MW 199.21

InChIKey ZAENIDRSGRDVAI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP -0.612

PSA 82.69

MR 50.8906

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.29777

PM7_Total_Energy_ev -2647.59233

PM7_Electronic_Energy_ev -15028.42746

PM7_Dipole_Debye 6.55091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 220.11

PM7_COSMO_Volue_cubic_ang 236.28

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -4.2555

PM7_Electronigativity_ev 4.2555

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 2.1202763435194942

OPENEYE_Name 3-hydroxy-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-methyl-pyridin-4-one

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

Canonical_SMILES OCC(n1ccc(=O)c(c1C)O)CO

InChI 1/C9H13NO4/c1-6-9(14)8(13)2-3-10(6)7(4-11)5-12/h2-3,7,11-12,14H,4-5H2,1H3

InChI_3D 1S/C9H13NO4/c1-6-9(14)8(13)2-3-10(6)7(4-11)5-12/h2-3,7,11-12,14H,4-5H2,1H3

AuxInfo 1/0/N:6,1,2,7,8,4,9,5,3,10,13,14,11,12/E:(4,5)(11,12)/rA:27nCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s4;;;s7s8;s2s4s9;d5;s3;s7;s8;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;0,4.7604,0;-1,3.7604,0;0,3.7604,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;0,5.7604,0;-2,3.7604,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,4.7604,0;.5,4.7604,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;2.1662,.2456,0;-.433,6.0104,0;-2.25,3.3274,0;

Duplicates CHEMBL112329

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112329.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112329.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112329.sdf

Formula	C₉H₁₃NO₄
MW	199.21
InChIKey	ZAENIDRSGRDVAI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	-0.612
PSA	82.69
MR	50.8906
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.29777
PM7_Total_Energy_ev	-2647.59233
PM7_Electronic_Energy_ev	-15028.42746
PM7_Dipole_Debye	6.55091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	220.11
PM7_COSMO_Volue_cubic_ang	236.28
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-4.2555
PM7_Electronigativity_ev	4.2555
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	2.1202763435194942
OPENEYE_Name	3-hydroxy-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-methyl-pyridin-4-one
SMILES	c1cn(c(c(c1=O)O)C)C(CO)CO
Canonical_SMILES	OCC(n1ccc(=O)c(c1C)O)CO
InChI	1/C9H13NO4/c1-6-9(14)8(13)2-3-10(6)7(4-11)5-12/h2-3,7,11-12,14H,4-5H2,1H3
InChI_3D	1S/C9H13NO4/c1-6-9(14)8(13)2-3-10(6)7(4-11)5-12/h2-3,7,11-12,14H,4-5H2,1H3
AuxInfo	1/0/N:6,1,2,7,8,4,9,5,3,10,13,14,11,12/E:(4,5)(11,12)/rA:27nCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s4;;;s7s8;s2s4s9;d5;s3;s7;s8;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;1.735,2.0001,0;0,4.7604,0;-1,3.7604,0;0,3.7604,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;0,5.7604,0;-2,3.7604,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,4.7604,0;.5,4.7604,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;2.1662,.2456,0;-.433,6.0104,0;-2.25,3.3274,0;
Duplicates	CHEMBL112329
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112329.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112329.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112329.sdf