CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30803 (8947)

Formula C₈H₄O₄

MW 164.12

InChIKey QQVIHTHCMHWDBS-HUMVMUOCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 1.39

logP 1.083

PSA 74.6

MR 40.3606

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.69212

PM7_Total_Energy_ev -2218.83716

PM7_Electronic_Energy_ev -9823.43385

PM7_Dipole_Debye 7.42562

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -2.095

PM7_LUMO_Energy_ev 6.75

PM7_COSMO_Area_square_ang 180.45

PM7_COSMO_Volue_cubic_ang 178.57

PM7_Electron_Affinity_ev -6.75

PM7_Ionization_Energy_ev 2.095

PM7_Energy_Gap_ev 8.845

PM7_Global_Hardness_ev 4.4225

PM7_Global_Softness_ev 0.22611644997173544

PM7_Chemical_Potential_ev 2.3275

PM7_Electronigativity_ev -2.3275

PM7_Back_Donation_Energy_ev -1.105625

PM7_Electrophilicity_ev 0.6124653759185981

OPENEYE_Name benzene-1,3-dicarboxylate

SMILES c1cc(cc(c1)C(=O)[O-])C(=O)[O-]

Canonical_SMILES OC(=O)c1cccc(c1)C(=O)O

InChI 1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2/fC8H4O4/q-2

InChI_3D 1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12/E:(2,3)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:16nCCCCCCCCO-O-OOHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI30803

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30803.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30803.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30803.sdf

Formula	C₈H₄O₄
MW	164.12
InChIKey	QQVIHTHCMHWDBS-HUMVMUOCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	1.39
logP	1.083
PSA	74.6
MR	40.3606
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.69212
PM7_Total_Energy_ev	-2218.83716
PM7_Electronic_Energy_ev	-9823.43385
PM7_Dipole_Debye	7.42562
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-2.095
PM7_LUMO_Energy_ev	6.75
PM7_COSMO_Area_square_ang	180.45
PM7_COSMO_Volue_cubic_ang	178.57
PM7_Electron_Affinity_ev	-6.75
PM7_Ionization_Energy_ev	2.095
PM7_Energy_Gap_ev	8.845
PM7_Global_Hardness_ev	4.4225
PM7_Global_Softness_ev	0.22611644997173544
PM7_Chemical_Potential_ev	2.3275
PM7_Electronigativity_ev	-2.3275
PM7_Back_Donation_Energy_ev	-1.105625
PM7_Electrophilicity_ev	0.6124653759185981
OPENEYE_Name	benzene-1,3-dicarboxylate
SMILES	c1cc(cc(c1)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)c1cccc(c1)C(=O)O
InChI	1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2/fC8H4O4/q-2
InChI_3D	1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12/E:(2,3)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:16nCCCCCCCCO-O-OOHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;0,3.0104,0;2.5995,.495,0;-.866,3.5104,0;1.7313,-1.0038,0;.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI30803
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30803.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30803.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30803.sdf