CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17563 (6470)

Formula C₈H₄O₄

MW 164.12

InChIKey XNGIFLGASWRNHJ-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 -134.47435

PM7_Total_Energy_ev -2217.90635

PM7_Electronic_Energy_ev -10092.60486

PM7_Dipole_Debye 12.17229

PM7_Point_Group C2

PM7_HOMO_Energy_ev -1.441

PM7_LUMO_Energy_ev 6.913

PM7_COSMO_Area_square_ang 178.16

PM7_COSMO_Volue_cubic_ang 179.15

PM7_Electron_Affinity_ev -6.913

PM7_Ionization_Energy_ev 1.441

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev 2.736

PM7_Electronigativity_ev -2.736

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 0.8960612880057458

OPENEYE_Name phthalate

SMILES c1ccc(c(c1)C(=O)[O-])C(=O)[O-]

Canonical_SMILES OC(=O)c1ccccc1C(=O)O

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

InChI_3D 1S/C8H6O4/c9-7(10)5-3-1-2-4-6(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:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:16nCCCCCCCCO-O-OOHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;-.866,3.5104,0;2.5995,1.4976,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI17563

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17563.sdf

Formula	C₈H₄O₄
MW	164.12
InChIKey	XNGIFLGASWRNHJ-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	-134.47435
PM7_Total_Energy_ev	-2217.90635
PM7_Electronic_Energy_ev	-10092.60486
PM7_Dipole_Debye	12.17229
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-1.441
PM7_LUMO_Energy_ev	6.913
PM7_COSMO_Area_square_ang	178.16
PM7_COSMO_Volue_cubic_ang	179.15
PM7_Electron_Affinity_ev	-6.913
PM7_Ionization_Energy_ev	1.441
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	2.736
PM7_Electronigativity_ev	-2.736
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	0.8960612880057458
OPENEYE_Name	phthalate
SMILES	c1ccc(c(c1)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccccc1C(=O)O
InChI	1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2/fC8H4O4/q-2
InChI_3D	1S/C8H6O4/c9-7(10)5-3-1-2-4-6(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:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:m/E:m/rA:16nCCCCCCCCO-O-OOHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8;d7;d8;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;1.7379,3.0001,0;-.866,3.5104,0;2.5995,1.4976,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI17563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17563.sdf