CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36635 (11920)

Formula C₈H₈O₂

MW 136.15

InChIKey LPNBBFKOUUSUDB-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 1.6932

PSA 37.3

MR 38.3673

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.64466

PM7_Total_Energy_ev -1681.57702

PM7_Electronic_Energy_ev -7753.54029

PM7_Dipole_Debye 2.9439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.97

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 170.07

PM7_COSMO_Volue_cubic_ang 166.78

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 9.97

PM7_Energy_Gap_ev 9.348

PM7_Global_Hardness_ev 4.674

PM7_Global_Softness_ev 0.2139495079161318

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -1.1685

PM7_Electrophilicity_ev 3.0003868207103124

OPENEYE_Name 4-methylbenzoic acid

SMILES c1cc(ccc1C(=O)O)C

Canonical_SMILES OC(=O)c1ccc(cc1)C

InChI 1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)

AuxInfo 1/1/N:8,3,4,1,2,6,5,7,9,10/E:(2,3)(4,5)(9,10)/F:8,3,4,1,2,6,5,7,10,9/E:(2,3)(4,5)/rA:18nCCCCCCCCOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d7;s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.866,-2,0;

Duplicates ChEBI36635

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36635.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36635.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36635.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	LPNBBFKOUUSUDB-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	1.6932
PSA	37.3
MR	38.3673
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.64466
PM7_Total_Energy_ev	-1681.57702
PM7_Electronic_Energy_ev	-7753.54029
PM7_Dipole_Debye	2.9439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.97
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	170.07
PM7_COSMO_Volue_cubic_ang	166.78
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	9.97
PM7_Energy_Gap_ev	9.348
PM7_Global_Hardness_ev	4.674
PM7_Global_Softness_ev	0.2139495079161318
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-1.1685
PM7_Electrophilicity_ev	3.0003868207103124
OPENEYE_Name	4-methylbenzoic acid
SMILES	c1cc(ccc1C(=O)O)C
Canonical_SMILES	OC(=O)c1ccc(cc1)C
InChI	1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
AuxInfo	1/1/N:8,3,4,1,2,6,5,7,9,10/E:(2,3)(4,5)(9,10)/F:8,3,4,1,2,6,5,7,10,9/E:(2,3)(4,5)/rA:18nCCCCCCCCOOHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d7;s7;s1;s2;s3;s4;s8;s8;s8;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,-1.5,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;.866,-2,0;
Duplicates	ChEBI36635
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36635.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36635.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36635.sdf