CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08637 (8255)

Formula C₁₁H₁₀O₄

MW 206.2

InChIKey QGTBUESLYPYXRT-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.3621

PSA 63.6

MR 54.6108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.6064

PM7_Total_Energy_ev -2665.88755

PM7_Electronic_Energy_ev -14820.88554

PM7_Dipole_Debye 4.53417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 227.98

PM7_COSMO_Volue_cubic_ang 242.6

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -5.1765

PM7_Electronigativity_ev 5.1765

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 3.3093926454242313

OPENEYE_Name (~{Z})-4-(2-methoxyphenyl)-2-oxo-but-3-enoic acid

SMILES c1ccc(c(c1)C=CC(=O)C(=O)O)OC

Canonical_SMILES COc1ccccc1/C=CC(=O)C(=O)O

InChI 1/C11H10O4/c1-15-10-5-3-2-4-8(10)6-7-9(12)11(13)14/h2-7H,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H10O4/c1-15-10-5-3-2-4-8(10)6-7-9(12)11(13)14/h2-7H,1H3,(H,13,14)/b7-6-

AuxInfo 1/1/N:11,1,2,3,4,7,8,5,9,6,10,12,13,14,15/E:(13,14)/F:11,1,2,3,4,7,8,5,9,6,10,12,14,13,15/rA:25nCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;s9;;d9;d10;s10;s6s11;s1;s2;s3;s4;s7;s8;s11;s11;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;-.866,3.5104,0;3.47,2.995,0;1.7438,5.0001,0;3.4759,4.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3057,3.2514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.4774,5.495,0;

Duplicates DB08637

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08637.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08637.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08637.sdf

Formula	C₁₁H₁₀O₄
MW	206.2
InChIKey	QGTBUESLYPYXRT-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.3621
PSA	63.6
MR	54.6108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.6064
PM7_Total_Energy_ev	-2665.88755
PM7_Electronic_Energy_ev	-14820.88554
PM7_Dipole_Debye	4.53417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	227.98
PM7_COSMO_Volue_cubic_ang	242.6
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-5.1765
PM7_Electronigativity_ev	5.1765
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	3.3093926454242313
OPENEYE_Name	(~{Z})-4-(2-methoxyphenyl)-2-oxo-but-3-enoic acid
SMILES	c1ccc(c(c1)C=CC(=O)C(=O)O)OC
Canonical_SMILES	COc1ccccc1/C=CC(=O)C(=O)O
InChI	1/C11H10O4/c1-15-10-5-3-2-4-8(10)6-7-9(12)11(13)14/h2-7H,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H10O4/c1-15-10-5-3-2-4-8(10)6-7-9(12)11(13)14/h2-7H,1H3,(H,13,14)/b7-6-
AuxInfo	1/1/N:11,1,2,3,4,7,8,5,9,6,10,12,13,14,15/E:(13,14)/F:11,1,2,3,4,7,8,5,9,6,10,12,14,13,15/rA:25nCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;s9;;d9;d10;s10;s6s11;s1;s2;s3;s4;s7;s8;s11;s11;s11;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;-.866,3.5104,0;3.47,2.995,0;1.7438,5.0001,0;3.4759,4.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3057,3.2514,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.4774,5.495,0;
Duplicates	DB08637
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08637.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08637.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08637.sdf