CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15702 (5097)

Formula C₈H₆O₄

MW 166.13

InChIKey KKEYFWRCBNTPAC-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 -148.72465

PM7_Total_Energy_ev -2245.18508

PM7_Electronic_Energy_ev -10326.61518

PM7_Dipole_Debye 2.38461

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.578

PM7_LUMO_Energy_ev -1.51

PM7_COSMO_Area_square_ang 182.6

PM7_COSMO_Volue_cubic_ang 181.49

PM7_Electron_Affinity_ev 1.51

PM7_Ionization_Energy_ev 10.578

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -6.044

PM7_Electronigativity_ev 6.044

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 4.028444640494045

OPENEYE_Name terephthalic acid

SMILES c1cc(ccc1C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)C(=O)O

InChI 1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)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:1,2,3,4,5,6,7,8,11,9,12,10/E:(1,2,3,4)(5,6)(7,8)(9,11)(10,12)/rA:18nCCCCCCCCOOOOHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;d7;d8;s7;s8;s1;s2;s3;s4;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,-1.5,0;.866,3.5104,0;.866,-1.5,0;-.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.866,-2,0;-.866,4.0104,0;

Duplicates ChEBI15702

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15702.sdf

Formula	C₈H₆O₄
MW	166.13
InChIKey	KKEYFWRCBNTPAC-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	-148.72465
PM7_Total_Energy_ev	-2245.18508
PM7_Electronic_Energy_ev	-10326.61518
PM7_Dipole_Debye	2.38461
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.578
PM7_LUMO_Energy_ev	-1.51
PM7_COSMO_Area_square_ang	182.6
PM7_COSMO_Volue_cubic_ang	181.49
PM7_Electron_Affinity_ev	1.51
PM7_Ionization_Energy_ev	10.578
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-6.044
PM7_Electronigativity_ev	6.044
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	4.028444640494045
OPENEYE_Name	terephthalic acid
SMILES	c1cc(ccc1C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)C(=O)O
InChI	1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)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:1,2,3,4,5,6,7,8,11,9,12,10/E:(1,2,3,4)(5,6)(7,8)(9,11)(10,12)/rA:18nCCCCCCCCOOOOHHHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;d7;d8;s7;s8;s1;s2;s3;s4;s11;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,-1.5,0;.866,3.5104,0;.866,-1.5,0;-.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.866,-2,0;-.866,4.0104,0;
Duplicates	ChEBI15702
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15702.sdf