CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38227 (12289)

Formula C₁₁H₁₂O₄

MW 208.21

InChIKey GWSISRLRTQOQNE-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 1.9044

PSA 63.6

MR 55.0538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.47548

PM7_Total_Energy_ev -2694.42592

PM7_Electronic_Energy_ev -15495.17701

PM7_Dipole_Debye 2.01601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.943

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 229.35

PM7_COSMO_Volue_cubic_ang 243.76

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 9.943

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -5.5495

PM7_Electronigativity_ev 5.5495

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 3.5048310287925344

OPENEYE_Name 4-acetyl-3-methoxy-5-methyl-benzoic acid

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)/f/h13H

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:9,10,11,1,2,5,7,3,6,4,8,12,13,14,15/E:(13,14)/F:9,10,11,1,2,5,7,3,6,4,8,12,14,13,15/rA:27nCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s4;s3;s5;s7;;d7;d8;s8;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;/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;2.5995,1.4976,0;-2.5995,.495,0;-1.7313,-1.0038,0;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;-2.164,-1.2544,0;

Duplicates ChEBI38227

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38227.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38227.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38227.sdf

Formula	C₁₁H₁₂O₄
MW	208.21
InChIKey	GWSISRLRTQOQNE-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	1.9044
PSA	63.6
MR	55.0538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.47548
PM7_Total_Energy_ev	-2694.42592
PM7_Electronic_Energy_ev	-15495.17701
PM7_Dipole_Debye	2.01601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.943
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	229.35
PM7_COSMO_Volue_cubic_ang	243.76
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	9.943
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-5.5495
PM7_Electronigativity_ev	5.5495
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	3.5048310287925344
OPENEYE_Name	4-acetyl-3-methoxy-5-methyl-benzoic acid
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)/f/h13H
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:9,10,11,1,2,5,7,3,6,4,8,12,13,14,15/E:(13,14)/F:9,10,11,1,2,5,7,3,6,4,8,12,14,13,15/rA:27nCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s4;s3;s5;s7;;d7;d8;s8;s6s11;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;/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;2.5995,1.4976,0;-2.5995,.495,0;-1.7313,-1.0038,0;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;-2.164,-1.2544,0;
Duplicates	ChEBI38227
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38227.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38227.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38227.sdf