CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193212 (106584)

Formula C₁₀H₁₀O₄

MW 194.19

InChIKey XRBMKGUDDJPAMH-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 1.6185

PSA 63.6

MR 49.8663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.66478

PM7_Total_Energy_ev -2544.91828

PM7_Electronic_Energy_ev -14117.96499

PM7_Dipole_Debye 2.10481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 212.97

PM7_COSMO_Volue_cubic_ang 227.3

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 8.982

PM7_Global_Hardness_ev 4.491

PM7_Global_Softness_ev 0.22266755733689603

PM7_Chemical_Potential_ev -5.289

PM7_Electronigativity_ev 5.289

PM7_Back_Donation_Energy_ev -1.12275

PM7_Electrophilicity_ev 3.1143977955911826

OPENEYE_Name 2-acetoxy-3-methyl-benzoic acid

SMILES c1cc(c(c(c1)C)OC(=O)C)C(=O)O

Canonical_SMILES CC(=O)Oc1c(C)cccc1C(=O)O

InChI 1/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)

AuxInfo 1/1/N:9,10,1,3,2,5,8,4,6,7,12,11,13,14/E:(12,13)/F:9,10,1,3,2,5,8,4,6,7,12,13,11,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;s5;s8;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-.866,4.2604,0;2.3856,2.3732,0;-.866,5.2604,0;-1.7379,3.0001,0;-1.7321,3.7604,0;-2.5995,1.4976,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.366,5.2604,0;-.366,5.2604,0;-.866,5.7604,0;-3.0333,1.7463,0;

Duplicates ChEBI193212

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193212.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193212.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193212.sdf

Formula	C₁₀H₁₀O₄
MW	194.19
InChIKey	XRBMKGUDDJPAMH-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	1.6185
PSA	63.6
MR	49.8663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.66478
PM7_Total_Energy_ev	-2544.91828
PM7_Electronic_Energy_ev	-14117.96499
PM7_Dipole_Debye	2.10481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	212.97
PM7_COSMO_Volue_cubic_ang	227.3
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	8.982
PM7_Global_Hardness_ev	4.491
PM7_Global_Softness_ev	0.22266755733689603
PM7_Chemical_Potential_ev	-5.289
PM7_Electronigativity_ev	5.289
PM7_Back_Donation_Energy_ev	-1.12275
PM7_Electrophilicity_ev	3.1143977955911826
OPENEYE_Name	2-acetoxy-3-methyl-benzoic acid
SMILES	c1cc(c(c(c1)C)OC(=O)C)C(=O)O
Canonical_SMILES	CC(=O)Oc1c(C)cccc1C(=O)O
InChI	1/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)
AuxInfo	1/1/N:9,10,1,3,2,5,8,4,6,7,12,11,13,14/E:(12,13)/F:9,10,1,3,2,5,8,4,6,7,12,13,11,14/rA:24nCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;s5;s8;d7;d8;s7;s6s8;s1;s2;s3;s9;s9;s9;s10;s10;s10;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-.866,4.2604,0;2.3856,2.3732,0;-.866,5.2604,0;-1.7379,3.0001,0;-1.7321,3.7604,0;-2.5995,1.4976,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.366,5.2604,0;-.366,5.2604,0;-.866,5.7604,0;-3.0333,1.7463,0;
Duplicates	ChEBI193212
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193212.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193212.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193212.sdf