CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36632 (11918)

Formula C₈H₈O₂

MW 136.15

InChIKey ZWLPBLYKEWSWPD-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 -72.28696

PM7_Total_Energy_ev -1681.51134

PM7_Electronic_Energy_ev -7908.51572

PM7_Dipole_Debye 1.84109

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.842

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 166.26

PM7_COSMO_Volue_cubic_ang 165.65

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 9.842

PM7_Energy_Gap_ev 9.203

PM7_Global_Hardness_ev 4.6015

PM7_Global_Softness_ev 0.21732043898728676

PM7_Chemical_Potential_ev -5.2405

PM7_Electronigativity_ev 5.2405

PM7_Back_Donation_Energy_ev -1.150375

PM7_Electrophilicity_ev 2.984118249483864

OPENEYE_Name 2-methylbenzoic acid

SMILES c1ccc(c(c1)C(=O)O)C

Canonical_SMILES OC(=O)c1ccccc1C

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

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

AuxInfo 1/1/N:8,2,1,4,3,6,5,7,9,10/E:(9,10)/F:8,2,1,4,3,6,5,7,10,9/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.1717,3.2489,0;

Duplicates ChEBI36632

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36632.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36632.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36632.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	ZWLPBLYKEWSWPD-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	-72.28696
PM7_Total_Energy_ev	-1681.51134
PM7_Electronic_Energy_ev	-7908.51572
PM7_Dipole_Debye	1.84109
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.842
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	166.26
PM7_COSMO_Volue_cubic_ang	165.65
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	9.842
PM7_Energy_Gap_ev	9.203
PM7_Global_Hardness_ev	4.6015
PM7_Global_Softness_ev	0.21732043898728676
PM7_Chemical_Potential_ev	-5.2405
PM7_Electronigativity_ev	5.2405
PM7_Back_Donation_Energy_ev	-1.150375
PM7_Electrophilicity_ev	2.984118249483864
OPENEYE_Name	2-methylbenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)C
Canonical_SMILES	OC(=O)c1ccccc1C
InChI	1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
AuxInfo	1/1/N:8,2,1,4,3,6,5,7,9,10/E:(9,10)/F:8,2,1,4,3,6,5,7,10,9/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.1717,3.2489,0;
Duplicates	ChEBI36632
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36632.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36632.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36632.sdf