CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08636 (8254)

Formula C₁₀H₈O₄

MW 192.17

InChIKey HMXOGGUFCBUALL-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.0591

PSA 74.6

MR 50.1418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.56888

PM7_Total_Energy_ev -2516.54561

PM7_Electronic_Energy_ev -12603.0684

PM7_Dipole_Debye 5.80013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev -1.428

PM7_COSMO_Area_square_ang 217.77

PM7_COSMO_Volue_cubic_ang 217.59

PM7_Electron_Affinity_ev 1.428

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -5.5425

PM7_Electronigativity_ev 5.5425

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 3.733054593510755

OPENEYE_Name (~{E})-4-(2-hydroxyphenyl)-2-oxo-but-3-enoic acid

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

Canonical_SMILES OC(=O)C(=O)/C=C/c1ccccc1O

InChI 1/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/f/h13H

InChI_3D 1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,9,10,13,11,12,14/E:(13,14)/F:1,2,3,4,7,8,5,6,9,10,13,11,14,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;s9;d9;d10;s6;s10;s1;s2;s3;s4;s7;s8;s13;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;3.47,2.995,0;1.7438,5.0001,0;0,3.0104,0;3.4759,4.995,0;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;-.433,3.2604,0;3.4774,5.495,0;

Duplicates DB08636

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08636.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08636.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08636.sdf

Formula	C₁₀H₈O₄
MW	192.17
InChIKey	HMXOGGUFCBUALL-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.0591
PSA	74.6
MR	50.1418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.56888
PM7_Total_Energy_ev	-2516.54561
PM7_Electronic_Energy_ev	-12603.0684
PM7_Dipole_Debye	5.80013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	-1.428
PM7_COSMO_Area_square_ang	217.77
PM7_COSMO_Volue_cubic_ang	217.59
PM7_Electron_Affinity_ev	1.428
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-5.5425
PM7_Electronigativity_ev	5.5425
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	3.733054593510755
OPENEYE_Name	(~{E})-4-(2-hydroxyphenyl)-2-oxo-but-3-enoic acid
SMILES	c1ccc(c(c1)C=CC(=O)C(=O)O)O
Canonical_SMILES	OC(=O)C(=O)/C=C/c1ccccc1O
InChI	1/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/f/h13H
InChI_3D	1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)/b6-5+
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,9,10,13,11,12,14/E:(13,14)/F:1,2,3,4,7,8,5,6,9,10,13,11,14,12/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s8;s9;d9;d10;s6;s10;s1;s2;s3;s4;s7;s8;s13;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;3.47,2.995,0;1.7438,5.0001,0;0,3.0104,0;3.4759,4.995,0;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;-.433,3.2604,0;3.4774,5.495,0;
Duplicates	DB08636
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08636.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08636.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08636.sdf