CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23836 (7436)

Formula C₁₄H₈O₄

MW 240.21

InChIKey GWZCCUDJHOGOSO-VDTPNBFTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

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 3.25

logP 2.75

PSA 74.6

MR 65.7966

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.66384

PM7_Total_Energy_ev -3009.36598

PM7_Electronic_Energy_ev -18013.63375

PM7_Dipole_Debye 7.55808

PM7_Point_Group C2

PM7_HOMO_Energy_ev -2.369

PM7_LUMO_Energy_ev 5.879

PM7_COSMO_Area_square_ang 249.69

PM7_COSMO_Volue_cubic_ang 273.6

PM7_Electron_Affinity_ev -5.879

PM7_Ionization_Energy_ev 2.369

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev 1.755

PM7_Electronigativity_ev -1.755

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 0.37342689136760426

OPENEYE_Name 2-(2-carboxylatophenyl)benzoate

SMILES c1ccc(c(c1)c2ccccc2C(=O)[O-])C(=O)[O-]

Canonical_SMILES OC(=O)c1ccccc1c1ccccc1C(=O)O

InChI 1/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-2/fC14H8O4/q-2

InChI_3D 1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/F:m/E:m/rA:26nCCCCCCCCCCCCCCO-O-OOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12;s13;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;3.2531,3.8759,0;-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;3.2531,1.8655,0;0,3.0104,0;3.2531,.8655,0;-.866,3.5104,0;4.1191,.3655,0;.866,3.5104,0;2.3871,.3655,0;0,-.5,0;3.2531,4.3759,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;

Duplicates ChEBI23836

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23836.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23836.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23836.sdf

Formula	C₁₄H₈O₄
MW	240.21
InChIKey	GWZCCUDJHOGOSO-VDTPNBFTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
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	3.25
logP	2.75
PSA	74.6
MR	65.7966
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.66384
PM7_Total_Energy_ev	-3009.36598
PM7_Electronic_Energy_ev	-18013.63375
PM7_Dipole_Debye	7.55808
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-2.369
PM7_LUMO_Energy_ev	5.879
PM7_COSMO_Area_square_ang	249.69
PM7_COSMO_Volue_cubic_ang	273.6
PM7_Electron_Affinity_ev	-5.879
PM7_Ionization_Energy_ev	2.369
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	1.755
PM7_Electronigativity_ev	-1.755
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	0.37342689136760426
OPENEYE_Name	2-(2-carboxylatophenyl)benzoate
SMILES	c1ccc(c(c1)c2ccccc2C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccccc1c1ccccc1C(=O)O
InChI	1/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)/p-2/fC14H8O4/q-2
InChI_3D	1S/C14H10O4/c15-13(16)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)18/h1-8H,(H,15,16)(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)/gE:(1,2)/F:m/E:m/rA:26nCCCCCCCCCCCCCCO-O-OOHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12;s13;s14;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;3.2531,3.8759,0;-.8675,.4975,0;4.1206,3.3784,0;.8675,.4975,0;2.3856,3.3784,0;-.8675,1.5027,0;4.1206,2.3732,0;.8675,1.5027,0;2.3856,2.3732,0;0,2.0104,0;3.2531,1.8655,0;0,3.0104,0;3.2531,.8655,0;-.866,3.5104,0;4.1191,.3655,0;.866,3.5104,0;2.3871,.3655,0;0,-.5,0;3.2531,4.3759,0;-1.3001,.2469,0;4.5533,3.6291,0;1.3001,.2469,0;1.953,3.6291,0;-1.3012,1.7514,0;4.5544,2.1245,0;
Duplicates	ChEBI23836
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23836.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23836.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23836.sdf