CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30801 (8945)

Formula C₈H₅O₄

MW 165.13

InChIKey KKEYFWRCBNTPAC-LAJGZTPONA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 1.083

PSA 74.6

MR 40.3606

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.395

PM7_Total_Energy_ev -2233.49484

PM7_Electronic_Energy_ev -10051.88178

PM7_Dipole_Debye 13.0323

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.235

PM7_LUMO_Energy_ev 2.307

PM7_COSMO_Area_square_ang 181.46

PM7_COSMO_Volue_cubic_ang 179.97

PM7_Electron_Affinity_ev -2.307

PM7_Ionization_Energy_ev 5.235

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -1.464

PM7_Electronigativity_ev 1.464

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 0.28418138424821004

OPENEYE_Name 4-carboxybenzoate

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)/p-1/fC8H5O4/h9H/q-1

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:1,3,2,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:3,1,4,2,6,5,8,7,12,11,9,10/E:(1,3)(2,4)(11,12)/rA:17nCCCCCCCCO-OOOHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;d8;s8;s1;s2;s3;s4;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,4.0104,0;

Duplicates ChEBI30801

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30801.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30801.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30801.sdf

Formula	C₈H₅O₄
MW	165.13
InChIKey	KKEYFWRCBNTPAC-LAJGZTPONA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	1.083
PSA	74.6
MR	40.3606
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.395
PM7_Total_Energy_ev	-2233.49484
PM7_Electronic_Energy_ev	-10051.88178
PM7_Dipole_Debye	13.0323
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.235
PM7_LUMO_Energy_ev	2.307
PM7_COSMO_Area_square_ang	181.46
PM7_COSMO_Volue_cubic_ang	179.97
PM7_Electron_Affinity_ev	-2.307
PM7_Ionization_Energy_ev	5.235
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-1.464
PM7_Electronigativity_ev	1.464
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	0.28418138424821004
OPENEYE_Name	4-carboxybenzoate
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)/p-1/fC8H5O4/h9H/q-1
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:1,3,2,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/gE:(1,2)/F:3,1,4,2,6,5,8,7,12,11,9,10/E:(1,3)(2,4)(11,12)/rA:17nCCCCCCCCO-OOOHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;s7;d7;d8;s8;s1;s2;s3;s4;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;.866,-1.5,0;-.866,-1.5,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,4.0104,0;
Duplicates	ChEBI30801
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30801.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30801.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30801.sdf