CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15612 (5016)

Formula C₁₁H₈O₅

MW 220.18

InChIKey APKXMKWCGDBYNV-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.0517

PSA 91.67

MR 55.0781

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.63238

PM7_Total_Energy_ev -2934.85288

PM7_Electronic_Energy_ev -15635.07728

PM7_Dipole_Debye 5.28907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.344

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 235.58

PM7_COSMO_Volue_cubic_ang 244

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 10.344

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -5.9315

PM7_Electronigativity_ev 5.9315

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 3.9867073371104818

OPENEYE_Name 2-[(~{E})-3-carboxy-3-oxo-prop-1-enyl]benzoic acid

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)/f/h13,15H

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:1,2,3,4,7,8,5,6,10,9,11,13,12,15,14,16/E:(13,14)(15,16)/F:1,2,3,4,7,8,5,6,10,9,11,13,15,12,16,14/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s6;s8;s10;d9;d10;d11;s9;s11;s1;s2;s3;s4;s7;s8;s15;s16;/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;3.47,2.995,0;4.3286,.4925,0;-.866,3.5104,0;5.1991,1.9899,0;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;-.866,4.0104,0;5.6314,1.7386,0;

Duplicates ChEBI15612;ChEBI49222;ChEBI49223

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15612.sdf

Formula	C₁₁H₈O₅
MW	220.18
InChIKey	APKXMKWCGDBYNV-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.0517
PSA	91.67
MR	55.0781
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.63238
PM7_Total_Energy_ev	-2934.85288
PM7_Electronic_Energy_ev	-15635.07728
PM7_Dipole_Debye	5.28907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.344
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	235.58
PM7_COSMO_Volue_cubic_ang	244
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	10.344
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-5.9315
PM7_Electronigativity_ev	5.9315
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	3.9867073371104818
OPENEYE_Name	2-[(~{E})-3-carboxy-3-oxo-prop-1-enyl]benzoic acid
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)/f/h13,15H
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:1,2,3,4,7,8,5,6,10,9,11,13,12,15,14,16/E:(13,14)(15,16)/F:1,2,3,4,7,8,5,6,10,9,11,13,15,12,16,14/rA:24nCCCCCCCCCCCOOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;s6;s8;s10;d9;d10;d11;s9;s11;s1;s2;s3;s4;s7;s8;s15;s16;/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;3.47,2.995,0;4.3286,.4925,0;-.866,3.5104,0;5.1991,1.9899,0;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;-.866,4.0104,0;5.6314,1.7386,0;
Duplicates	ChEBI15612;ChEBI49222;ChEBI49223
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15612.sdf