CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30802 (8946)

Formula C₈H₆O₄

MW 166.13

InChIKey QQVIHTHCMHWDBS-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 1.083

PSA 74.6

MR 40.3606

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.1506

PM7_Total_Energy_ev -2245.20062

PM7_Electronic_Energy_ev -10407.00156

PM7_Dipole_Debye 3.82284

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.673

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 182.56

PM7_COSMO_Volue_cubic_ang 181.59

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 10.673

PM7_Energy_Gap_ev 9.436

PM7_Global_Hardness_ev 4.718

PM7_Global_Softness_ev 0.21195421788893598

PM7_Chemical_Potential_ev -5.955

PM7_Electronigativity_ev 5.955

PM7_Back_Donation_Energy_ev -1.1795

PM7_Electrophilicity_ev 3.758162886816448

OPENEYE_Name isophthalic acid

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)/f/h9,11H

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:1,2,3,4,5,6,7,8,11,9,12,10/E:(2,3)(5,6)(7,8)(9,11)(10,12)/rA:18nCCCCCCCCOOOOHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;d7;d8;s7;s8;s1;s2;s3;s4;s11;s12;/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;1.7313,-1.0038,0;.866,3.5104,0;2.5995,.495,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;-.866,4.0104,0;

Duplicates ChEBI30802

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30802.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30802.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30802.sdf

Formula	C₈H₆O₄
MW	166.13
InChIKey	QQVIHTHCMHWDBS-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	1.083
PSA	74.6
MR	40.3606
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.1506
PM7_Total_Energy_ev	-2245.20062
PM7_Electronic_Energy_ev	-10407.00156
PM7_Dipole_Debye	3.82284
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.673
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	182.56
PM7_COSMO_Volue_cubic_ang	181.59
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	10.673
PM7_Energy_Gap_ev	9.436
PM7_Global_Hardness_ev	4.718
PM7_Global_Softness_ev	0.21195421788893598
PM7_Chemical_Potential_ev	-5.955
PM7_Electronigativity_ev	5.955
PM7_Back_Donation_Energy_ev	-1.1795
PM7_Electrophilicity_ev	3.758162886816448
OPENEYE_Name	isophthalic acid
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)/f/h9,11H
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:1,2,3,4,5,6,7,8,11,9,12,10/E:(2,3)(5,6)(7,8)(9,11)(10,12)/rA:18nCCCCCCCCOOOOHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;d7;d8;s7;s8;s1;s2;s3;s4;s11;s12;/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;1.7313,-1.0038,0;.866,3.5104,0;2.5995,.495,0;-.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,.2444,0;-.866,4.0104,0;
Duplicates	ChEBI30802
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30802.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30802.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30802.sdf