CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38228 (12290)

Formula C₁₁H₁₁O₄

MW 207.21

InChIKey GWSISRLRTQOQNE-FKCPZWBPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.9044

PSA 63.6

MR 55.0538

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.10663

PM7_Total_Energy_ev -2682.6934

PM7_Electronic_Energy_ev -15123.95879

PM7_Dipole_Debye 13.70105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.131

PM7_LUMO_Energy_ev 2.833

PM7_COSMO_Area_square_ang 232.07

PM7_COSMO_Volue_cubic_ang 244.2

PM7_Electron_Affinity_ev -2.833

PM7_Ionization_Energy_ev 5.131

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -1.149

PM7_Electronigativity_ev 1.149

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 0.16577109492717226

OPENEYE_Name 4-acetyl-3-methoxy-5-methyl-benzoate

SMILES c1c(cc(c(c1C)C(=O)C)OC)C(=O)[O-]

Canonical_SMILES COc1cc(cc(c1C(=O)C)C)C(=O)O

InChI 1/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1/fC11H11O4/q-1

InChI_3D 1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)

AuxInfo 1/1/N:9,10,11,1,2,5,7,3,6,4,8,13,12,14,15/E:(13,14)/F:m/E:m/rA:26nCCCCCCCCCCCO-OOOHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s4;s3;s5;s7;;s8;d7;d8;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.7379,3.0001,0;-.866,3.5104,0;-1.7313,-1.0038,0;2.5995,1.4976,0;-2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI38228

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38228.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38228.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38228.sdf

Formula	C₁₁H₁₁O₄
MW	207.21
InChIKey	GWSISRLRTQOQNE-FKCPZWBPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.9044
PSA	63.6
MR	55.0538
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.10663
PM7_Total_Energy_ev	-2682.6934
PM7_Electronic_Energy_ev	-15123.95879
PM7_Dipole_Debye	13.70105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.131
PM7_LUMO_Energy_ev	2.833
PM7_COSMO_Area_square_ang	232.07
PM7_COSMO_Volue_cubic_ang	244.2
PM7_Electron_Affinity_ev	-2.833
PM7_Ionization_Energy_ev	5.131
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-1.149
PM7_Electronigativity_ev	1.149
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	0.16577109492717226
OPENEYE_Name	4-acetyl-3-methoxy-5-methyl-benzoate
SMILES	c1c(cc(c(c1C)C(=O)C)OC)C(=O)[O-]
Canonical_SMILES	COc1cc(cc(c1C(=O)C)C)C(=O)O
InChI	1/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1/fC11H11O4/q-1
InChI_3D	1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)
AuxInfo	1/1/N:9,10,11,1,2,5,7,3,6,4,8,13,12,14,15/E:(13,14)/F:m/E:m/rA:26nCCCCCCCCCCCO-OOOHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s4;s3;s5;s7;;s8;d7;d8;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.7379,3.0001,0;-.866,3.5104,0;-1.7313,-1.0038,0;2.5995,1.4976,0;-2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI38228
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38228.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38228.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38228.sdf