CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183675 (98461)

Formula C₁₃H₁₃NO₃

MW 231.25

InChIKey IWJLZADTSIIYBX-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 1.4462

PSA 62.32

MR 64.1695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.64484

PM7_Total_Energy_ev -2843.04261

PM7_Electronic_Energy_ev -16993.9168

PM7_Dipole_Debye 5.42824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.441

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 263.17

PM7_COSMO_Volue_cubic_ang 274.52

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 8.441

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -4.239

PM7_Electronigativity_ev 4.239

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 2.1381628986197048

OPENEYE_Name 5-benzyloxy-2-(hydroxymethyl)-1~{H}-pyridin-4-one

SMILES c1ccc(cc1)COc2c[nH]c(cc2=O)CO

Canonical_SMILES OCc1[nH]cc(c(=O)c1)OCc1ccccc1

InChI 1/C13H13NO3/c15-8-11-6-12(16)13(7-14-11)17-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,14,16)/f/h14H

InChI_3D 1S/C13H13NO3/c15-8-11-6-12(16)13(7-14-11)17-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,14,16)

AuxInfo 1/1/N:1,2,3,4,5,7,8,13,12,6,10,11,9,14,16,15,17/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s9;s6;s10;s8s10;d11;s13;s9s12;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s16;/rC:5.2088,1.9964,0;5.2103,.9964,0;4.3449,2.5002,0;4.339,.495,0;3.4737,1.9988,0;3.4663,.9937,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;2.5995,.495,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;-2.6025,2.4976,0;1.7328,-.0038,0;5.6422,2.2458,0;5.6433,.7464,0;4.3464,3.0002,0;4.3398,-.005,0;3.0418,2.2508,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8489,.0616,0;2.3502,.9284,0;-1.9837,1.5664,0;-1.4863,2.4339,0;0,2.5104,0;-3.0348,2.2463,0;

Duplicates ChEBI183675

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183675.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183675.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183675.sdf

Formula	C₁₃H₁₃NO₃
MW	231.25
InChIKey	IWJLZADTSIIYBX-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	1.4462
PSA	62.32
MR	64.1695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.64484
PM7_Total_Energy_ev	-2843.04261
PM7_Electronic_Energy_ev	-16993.9168
PM7_Dipole_Debye	5.42824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.441
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	263.17
PM7_COSMO_Volue_cubic_ang	274.52
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	8.441
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-4.239
PM7_Electronigativity_ev	4.239
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	2.1381628986197048
OPENEYE_Name	5-benzyloxy-2-(hydroxymethyl)-1~{H}-pyridin-4-one
SMILES	c1ccc(cc1)COc2c[nH]c(cc2=O)CO
Canonical_SMILES	OCc1[nH]cc(c(=O)c1)OCc1ccccc1
InChI	1/C13H13NO3/c15-8-11-6-12(16)13(7-14-11)17-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,14,16)/f/h14H
InChI_3D	1S/C13H13NO3/c15-8-11-6-12(16)13(7-14-11)17-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,14,16)
AuxInfo	1/1/N:1,2,3,4,5,7,8,13,12,6,10,11,9,14,16,15,17/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s9;s6;s10;s8s10;d11;s13;s9s12;s1;s2;s3;s4;s5;s7;s8;s12;s12;s13;s13;s14;s16;/rC:5.2088,1.9964,0;5.2103,.9964,0;4.3449,2.5002,0;4.339,.495,0;3.4737,1.9988,0;3.4663,.9937,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;2.5995,.495,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;-2.6025,2.4976,0;1.7328,-.0038,0;5.6422,2.2458,0;5.6433,.7464,0;4.3464,3.0002,0;4.3398,-.005,0;3.0418,2.2508,0;-1.3001,.2469,0;1.3012,1.7514,0;2.8489,.0616,0;2.3502,.9284,0;-1.9837,1.5664,0;-1.4863,2.4339,0;0,2.5104,0;-3.0348,2.2463,0;
Duplicates	ChEBI183675
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183675.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183675.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183675.sdf