CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188356_s0 (102692)

Formula C₁₀H₈O₄

MW 192.17

InChIKey LVFFZQQWIZURIO-NGTKKDRJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

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 1.42

logP 1.3295

PSA 74.6

MR 49.3726

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.39045

PM7_Total_Energy_ev -2518.27462

PM7_Electronic_Energy_ev -13051.68149

PM7_Dipole_Debye 16.80203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.527

PM7_LUMO_Energy_ev 5.828

PM7_COSMO_Area_square_ang 213.88

PM7_COSMO_Volue_cubic_ang 224.99

PM7_Electron_Affinity_ev -5.828

PM7_Ionization_Energy_ev 1.527

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev 2.1505

PM7_Electronigativity_ev -2.1505

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 0.6287763766145479

OPENEYE_Name (2~{R})-2-phenylbutanedioate

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

Canonical_SMILES OC(=O)[C@@H](c1ccccc1)CC(=O)O

InChI 1/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/p-2/fC10H8O4/q-2

InChI_3D 1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,6,10,7,8,11,13,12,14/E:(2,3)(4,5)(11,12)(13,14)/F:m/E:m/rA:22cCCCCCCCCCCO-O-OOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6s8s9;s7;s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2,3.7604,0;0,4.7604,0;1,3.7604,0;0,3.7604,0;2.5,4.6264,0;-.866,5.2604,0;2.5,2.8944,0;.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,3.2604,0;1,4.2604,0;-.5,3.7604,0;

Duplicates ChEBI188356_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188356_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188356_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188356_s0.sdf

Formula	C₁₀H₈O₄
MW	192.17
InChIKey	LVFFZQQWIZURIO-NGTKKDRJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
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	1.42
logP	1.3295
PSA	74.6
MR	49.3726
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.39045
PM7_Total_Energy_ev	-2518.27462
PM7_Electronic_Energy_ev	-13051.68149
PM7_Dipole_Debye	16.80203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.527
PM7_LUMO_Energy_ev	5.828
PM7_COSMO_Area_square_ang	213.88
PM7_COSMO_Volue_cubic_ang	224.99
PM7_Electron_Affinity_ev	-5.828
PM7_Ionization_Energy_ev	1.527
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	2.1505
PM7_Electronigativity_ev	-2.1505
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	0.6287763766145479
OPENEYE_Name	(2~{R})-2-phenylbutanedioate
SMILES	c1ccc(cc1)C(C(=O)[O-])CC(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H](c1ccccc1)CC(=O)O
InChI	1/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/p-2/fC10H8O4/q-2
InChI_3D	1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,6,10,7,8,11,13,12,14/E:(2,3)(4,5)(11,12)(13,14)/F:m/E:m/rA:22cCCCCCCCCCCO-O-OOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6s8s9;s7;s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2,3.7604,0;0,4.7604,0;1,3.7604,0;0,3.7604,0;2.5,4.6264,0;-.866,5.2604,0;2.5,2.8944,0;.866,5.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,3.2604,0;1,4.2604,0;-.5,3.7604,0;
Duplicates	ChEBI188356_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188356_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188356_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188356_s0.sdf