CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07914_t0 (7420)

Formula C₁₂H₁₀O₄

MW 218.21

InChIKey RDRDHXDYMGUCKE-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

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 1.39

logP 1.952

PSA 74.6

MR 58.2601

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.0298

PM7_Total_Energy_ev -2788.9762

PM7_Electronic_Energy_ev -14814.78706

PM7_Dipole_Debye 2.6565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.729

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 251.32

PM7_COSMO_Volue_cubic_ang 254.71

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 9.729

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -5.5855

PM7_Electronigativity_ev 5.5855

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 3.764668788463859

OPENEYE_Name (2~{Z},4~{E})-2-hydroxy-6-oxo-6-phenyl-hexa-2,4-dienoic acid

SMILES c1ccc(cc1)C(=O)C=CC=C(C(=O)O)O

Canonical_SMILES O=C(c1ccccc1)/C=C/C=C(/C(=O)O)O

InChI 1/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/f/h15H

InChI_3D 1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8-

AuxInfo 1/1/N:1,2,3,7,4,5,8,9,6,10,11,12,13,15,14,16/E:(2,3)(5,6)(15,16)/F:1,2,3,7,4,5,8,9,6,10,11,12,13,15,16,14/E:(2,3)(5,6)/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s6s8;w9;s11;d10;d12;s11;s12;s1;s2;s3;s4;s5;s7;s8;s9;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;-.866,3.5104,0;-1.7321,5.0104,0;0,3.0104,0;-1.7321,6.0104,0;-2.5981,6.5104,0;.866,3.5104,0;-2.5981,7.5104,0;-.866,6.5104,0;-3.4641,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,4.7604,0;-1.299,3.2604,0;-2.1651,4.7604,0;-.866,7.0104,0;-3.8971,6.2604,0;

Duplicates DB07914_t0;DB07915_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07914_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07914_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07914_t0.sdf

Formula	C₁₂H₁₀O₄
MW	218.21
InChIKey	RDRDHXDYMGUCKE-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
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	1.39
logP	1.952
PSA	74.6
MR	58.2601
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.0298
PM7_Total_Energy_ev	-2788.9762
PM7_Electronic_Energy_ev	-14814.78706
PM7_Dipole_Debye	2.6565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.729
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	251.32
PM7_COSMO_Volue_cubic_ang	254.71
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	9.729
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-5.5855
PM7_Electronigativity_ev	5.5855
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	3.764668788463859
OPENEYE_Name	(2~{Z},4~{E})-2-hydroxy-6-oxo-6-phenyl-hexa-2,4-dienoic acid
SMILES	c1ccc(cc1)C(=O)C=CC=C(C(=O)O)O
Canonical_SMILES	O=C(c1ccccc1)/C=C/C=C(/C(=O)O)O
InChI	1/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/f/h15H
InChI_3D	1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8-
AuxInfo	1/1/N:1,2,3,7,4,5,8,9,6,10,11,12,13,15,14,16/E:(2,3)(5,6)(15,16)/F:1,2,3,7,4,5,8,9,6,10,11,12,13,15,16,14/E:(2,3)(5,6)/rA:26nCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s6s8;w9;s11;d10;d12;s11;s12;s1;s2;s3;s4;s5;s7;s8;s9;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,4.5104,0;-.866,3.5104,0;-1.7321,5.0104,0;0,3.0104,0;-1.7321,6.0104,0;-2.5981,6.5104,0;.866,3.5104,0;-2.5981,7.5104,0;-.866,6.5104,0;-3.4641,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,4.7604,0;-1.299,3.2604,0;-2.1651,4.7604,0;-.866,7.0104,0;-3.8971,6.2604,0;
Duplicates	DB07914_t0;DB07915_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07914_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07914_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07914_t0.sdf