CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17820_t1 (6652)

Formula C₁₂H₉O₄

MW 217.2

InChIKey QPGAZPBFRAAJBD-OCZYEOOANA-M

Entry_Date 2023-11-01

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 -145.55079

PM7_Total_Energy_ev -2777.38354

PM7_Electronic_Energy_ev -14595.96441

PM7_Dipole_Debye 23.90806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.674

PM7_LUMO_Energy_ev 1.183

PM7_COSMO_Area_square_ang 250.84

PM7_COSMO_Volue_cubic_ang 255.74

PM7_Electron_Affinity_ev -1.183

PM7_Ionization_Energy_ev 4.674

PM7_Energy_Gap_ev 5.857

PM7_Global_Hardness_ev 2.9285

PM7_Global_Softness_ev 0.3414717432132491

PM7_Chemical_Potential_ev -1.7455

PM7_Electronigativity_ev 1.7455

PM7_Back_Donation_Energy_ev -0.732125

PM7_Electrophilicity_ev 0.5201929742188834

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:1,2,3,7,4,5,8,9,6,10,11,12,13,15,14,16/E:(2,3)(5,6)(15,16)/F:m/E:m/rA:25nCCCCCCCCCCCCOOOO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s6s8;s9;s11;d10;d12;d11;s12;s1;s2;s3;s4;s5;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,3.5104,0;0,3.0104,0;-3.4641,4.0104,0;-4.3301,3.5104,0;.866,3.5104,0;-4.3301,2.5104,0;-3.4641,5.0104,0;-5.1962,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,4.5104,0;-.616,3.9434,0;-1.116,3.0774,0;-2.5981,3.0104,0;

Duplicates ChEBI17820_t1;ChEBI58284_t1;ChEBI64675

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17820_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17820_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17820_t1.sdf

Formula	C₁₂H₉O₄
MW	217.2
InChIKey	QPGAZPBFRAAJBD-OCZYEOOANA-M
Entry_Date	2023-11-01
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	-145.55079
PM7_Total_Energy_ev	-2777.38354
PM7_Electronic_Energy_ev	-14595.96441
PM7_Dipole_Debye	23.90806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.674
PM7_LUMO_Energy_ev	1.183
PM7_COSMO_Area_square_ang	250.84
PM7_COSMO_Volue_cubic_ang	255.74
PM7_Electron_Affinity_ev	-1.183
PM7_Ionization_Energy_ev	4.674
PM7_Energy_Gap_ev	5.857
PM7_Global_Hardness_ev	2.9285
PM7_Global_Softness_ev	0.3414717432132491
PM7_Chemical_Potential_ev	-1.7455
PM7_Electronigativity_ev	1.7455
PM7_Back_Donation_Energy_ev	-0.732125
PM7_Electrophilicity_ev	0.5201929742188834
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:1,2,3,7,4,5,8,9,6,10,11,12,13,15,14,16/E:(2,3)(5,6)(15,16)/F:m/E:m/rA:25nCCCCCCCCCCCCOOOO-HHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;w7;s6s8;s9;s11;d10;d12;d11;s12;s1;s2;s3;s4;s5;s7;s8;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,3.5104,0;0,3.0104,0;-3.4641,4.0104,0;-4.3301,3.5104,0;.866,3.5104,0;-4.3301,2.5104,0;-3.4641,5.0104,0;-5.1962,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,4.5104,0;-.616,3.9434,0;-1.116,3.0774,0;-2.5981,3.0104,0;
Duplicates	ChEBI17820_t1;ChEBI58284_t1;ChEBI64675
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17820_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17820_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17820_t1.sdf