CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07911 (7416)

Formula C₁₂H₉O₄

MW 217.2

InChIKey QPGAZPBFRAAJBD-OCZYEOOANA-M

Entry_Date 2023-09-01

Net_Charge -1

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 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.4693

PSA 71.44

MR 57.3623

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.57863

PM7_Total_Energy_ev -2777.38465

PM7_Electronic_Energy_ev -14597.87516

PM7_Dipole_Debye 23.87077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.675

PM7_LUMO_Energy_ev 1.186

PM7_COSMO_Area_square_ang 250.86

PM7_COSMO_Volue_cubic_ang 255.74

PM7_Electron_Affinity_ev -1.186

PM7_Ionization_Energy_ev 4.675

PM7_Energy_Gap_ev 5.861

PM7_Global_Hardness_ev 2.9305

PM7_Global_Softness_ev 0.3412386964681795

PM7_Chemical_Potential_ev -1.7445

PM7_Electronigativity_ev 1.7445

PM7_Back_Donation_Energy_ev -0.732625

PM7_Electrophilicity_ev 0.5192424927486777

OPENEYE_Name (~{E})-2,6-dioxo-6-phenyl-hex-3-enoate

SMILES c1ccc(cc1)C(=O)CC=CC(=O)C(=O)[O-]

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

InChI 1/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/fC12H9O4/q-1

InChI_3D 1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/b8-4+

AuxInfo 1/1/N:1,2,3,8,4,5,12,7,6,9,10,11,14,15,13,16/E:(2,3)(5,6)(15,16)/F:m/E:m/rA:25nCCCCCCCCCCCCO-OOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s6;s7;s10;s8s9;s11;d9;d10;d11;s1;s2;s3;s4;s5;s7;s8;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.0104,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,5.5104,0;-2.5981,6.5104,0;-.866,3.5104,0;-3.4641,7.0104,0;.866,3.5104,0;-3.4641,5.0104,0;-1.7321,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,5.2604,0;-2.1651,3.7604,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates DB07911;DB07914_t1;DB07915_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07911.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07911.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07911.sdf

Formula	C₁₂H₉O₄
MW	217.2
InChIKey	QPGAZPBFRAAJBD-OCZYEOOANA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.4693
PSA	71.44
MR	57.3623
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.57863
PM7_Total_Energy_ev	-2777.38465
PM7_Electronic_Energy_ev	-14597.87516
PM7_Dipole_Debye	23.87077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.675
PM7_LUMO_Energy_ev	1.186
PM7_COSMO_Area_square_ang	250.86
PM7_COSMO_Volue_cubic_ang	255.74
PM7_Electron_Affinity_ev	-1.186
PM7_Ionization_Energy_ev	4.675
PM7_Energy_Gap_ev	5.861
PM7_Global_Hardness_ev	2.9305
PM7_Global_Softness_ev	0.3412386964681795
PM7_Chemical_Potential_ev	-1.7445
PM7_Electronigativity_ev	1.7445
PM7_Back_Donation_Energy_ev	-0.732625
PM7_Electrophilicity_ev	0.5192424927486777
OPENEYE_Name	(~{E})-2,6-dioxo-6-phenyl-hex-3-enoate
SMILES	c1ccc(cc1)C(=O)CC=CC(=O)C(=O)[O-]
Canonical_SMILES	O=C(c1ccccc1)C/C=C/C(=O)C(=O)O
InChI	1/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/fC12H9O4/q-1
InChI_3D	1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/b8-4+
AuxInfo	1/1/N:1,2,3,8,4,5,12,7,6,9,10,11,14,15,13,16/E:(2,3)(5,6)(15,16)/F:m/E:m/rA:25nCCCCCCCCCCCCO-OOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s6;s7;s10;s8s9;s11;d9;d10;d11;s1;s2;s3;s4;s5;s7;s8;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.0104,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,5.5104,0;-2.5981,6.5104,0;-.866,3.5104,0;-3.4641,7.0104,0;.866,3.5104,0;-3.4641,5.0104,0;-1.7321,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,5.2604,0;-2.1651,3.7604,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	DB07911;DB07914_t1;DB07915_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07911.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07911.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07911.sdf