CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18325 (6961)

Formula C₁₁H₈O₅

MW 220.18

InChIKey YIVWQNVQRXFZJB-LHWGYIIHNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.4323

PSA 91.67

MR 54.9816

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.80161

PM7_Total_Energy_ev -2937.21565

PM7_Electronic_Energy_ev -16112.0876

PM7_Dipole_Debye 7.36936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.33

PM7_LUMO_Energy_ev 5.835

PM7_COSMO_Area_square_ang 228.9

PM7_COSMO_Volue_cubic_ang 246.4

PM7_Electron_Affinity_ev -5.835

PM7_Ionization_Energy_ev 2.33

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev 1.7525

PM7_Electronigativity_ev -1.7525

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 0.37614895897121864

OPENEYE_Name 2-(3-carboxylatopropanoyl)benzoate

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

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

InChI 1/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2/fC11H8O5/q-2

InChI_3D 1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)

AuxInfo 1/1/N:1,2,3,4,10,11,5,6,7,9,8,14,13,16,12,15/E:(13,14)(15,16)/F:m/E:m/rA:24nCCCCCCCCCCCO-O-OOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;s7;s9s10;s8;s9;d7;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;/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;4.3286,.4925,0;2.5995,1.4976,0;3.4641,.995,0;-.866,3.5104,0;4.3257,-.5075,0;1.7379,3.0001,0;.866,3.5104,0;5.1961,.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3483,1.0653,0;2.8508,1.9299,0;3.7154,1.4273,0;3.2128,.5628,0;

Duplicates ChEBI18325

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18325.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18325.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18325.sdf

Formula	C₁₁H₈O₅
MW	220.18
InChIKey	YIVWQNVQRXFZJB-LHWGYIIHNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.4323
PSA	91.67
MR	54.9816
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.80161
PM7_Total_Energy_ev	-2937.21565
PM7_Electronic_Energy_ev	-16112.0876
PM7_Dipole_Debye	7.36936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.33
PM7_LUMO_Energy_ev	5.835
PM7_COSMO_Area_square_ang	228.9
PM7_COSMO_Volue_cubic_ang	246.4
PM7_Electron_Affinity_ev	-5.835
PM7_Ionization_Energy_ev	2.33
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	1.7525
PM7_Electronigativity_ev	-1.7525
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	0.37614895897121864
OPENEYE_Name	2-(3-carboxylatopropanoyl)benzoate
SMILES	c1ccc(c(c1)C(=O)CCC(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)CCC(=O)c1ccccc1C(=O)O
InChI	1/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2/fC11H8O5/q-2
InChI_3D	1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
AuxInfo	1/1/N:1,2,3,4,10,11,5,6,7,9,8,14,13,16,12,15/E:(13,14)(15,16)/F:m/E:m/rA:24nCCCCCCCCCCCO-O-OOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;s7;s9s10;s8;s9;d7;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;/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;4.3286,.4925,0;2.5995,1.4976,0;3.4641,.995,0;-.866,3.5104,0;4.3257,-.5075,0;1.7379,3.0001,0;.866,3.5104,0;5.1961,.9899,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3483,1.0653,0;2.8508,1.9299,0;3.7154,1.4273,0;3.2128,.5628,0;
Duplicates	ChEBI18325
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18325.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18325.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18325.sdf