CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27040 (7550)

Formula C₁₁H₆O₅

MW 218.17

InChIKey APKXMKWCGDBYNV-LWTFSNRCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

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 1.7

logP 1.0517

PSA 91.67

MR 55.0781

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.63493

PM7_Total_Energy_ev -2909.36531

PM7_Electronic_Energy_ev -14879.26483

PM7_Dipole_Debye 13.16752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.402

PM7_LUMO_Energy_ev 5.137

PM7_COSMO_Area_square_ang 236.83

PM7_COSMO_Volue_cubic_ang 242.51

PM7_Electron_Affinity_ev -5.137

PM7_Ionization_Energy_ev 2.402

PM7_Energy_Gap_ev 7.539

PM7_Global_Hardness_ev 3.7695

PM7_Global_Softness_ev 0.26528717336516777

PM7_Chemical_Potential_ev 1.3675

PM7_Electronigativity_ev -1.3675

PM7_Back_Donation_Energy_ev -0.942375

PM7_Electrophilicity_ev 0.2480509682981828

OPENEYE_Name 2-[(~{E})-3-carboxylato-3-oxo-prop-1-enyl]benzoate

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

Canonical_SMILES O=C(C(=O)O)/C=C/c1ccccc1C(=O)O

InChI 1/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/fC11H6O5/q-2

InChI_3D 1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5+

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,10,9,11,15,12,14,13,16/E:(13,14)(15,16)/F:m/E:m/rA:22nCCCCCCCCCCCO-O-OOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s6;s8;s10;s9;s11;d9;d10;d11;s1;s2;s3;s4;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;0,3.0104,0;3.467,1.995,0;4.3316,1.4925,0;-.866,3.5104,0;5.1991,1.9899,0;.866,3.5104,0;3.47,2.995,0;4.3286,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.5981,.9976,0;

Duplicates ChEBI27040;ChEBI58794

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27040.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27040.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27040.sdf

Formula	C₁₁H₆O₅
MW	218.17
InChIKey	APKXMKWCGDBYNV-LWTFSNRCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
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	1.7
logP	1.0517
PSA	91.67
MR	55.0781
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.63493
PM7_Total_Energy_ev	-2909.36531
PM7_Electronic_Energy_ev	-14879.26483
PM7_Dipole_Debye	13.16752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.402
PM7_LUMO_Energy_ev	5.137
PM7_COSMO_Area_square_ang	236.83
PM7_COSMO_Volue_cubic_ang	242.51
PM7_Electron_Affinity_ev	-5.137
PM7_Ionization_Energy_ev	2.402
PM7_Energy_Gap_ev	7.539
PM7_Global_Hardness_ev	3.7695
PM7_Global_Softness_ev	0.26528717336516777
PM7_Chemical_Potential_ev	1.3675
PM7_Electronigativity_ev	-1.3675
PM7_Back_Donation_Energy_ev	-0.942375
PM7_Electrophilicity_ev	0.2480509682981828
OPENEYE_Name	2-[(~{E})-3-carboxylato-3-oxo-prop-1-enyl]benzoate
SMILES	c1ccc(c(c1)C=CC(=O)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	O=C(C(=O)O)/C=C/c1ccccc1C(=O)O
InChI	1/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/fC11H6O5/q-2
InChI_3D	1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/b6-5+
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,10,9,11,15,12,14,13,16/E:(13,14)(15,16)/F:m/E:m/rA:22nCCCCCCCCCCCO-O-OOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s6;s8;s10;s9;s11;d9;d10;d11;s1;s2;s3;s4;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;0,3.0104,0;3.467,1.995,0;4.3316,1.4925,0;-.866,3.5104,0;5.1991,1.9899,0;.866,3.5104,0;3.47,2.995,0;4.3286,.4925,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;2.5981,.9976,0;
Duplicates	ChEBI27040;ChEBI58794
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27040.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27040.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27040.sdf