CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28122 (8038)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey CKMXAIVXVKGGFM-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

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 2.04

logP 2.5082

PSA 37.3

MR 47.9813

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.28442

PM7_Total_Energy_ev -1981.45928

PM7_Electronic_Energy_ev -10507.38081

PM7_Dipole_Debye 3.08334

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.956

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 204.58

PM7_COSMO_Volue_cubic_ang 211.08

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 9.956

PM7_Energy_Gap_ev 9.352

PM7_Global_Hardness_ev 4.676

PM7_Global_Softness_ev 0.21385799828913601

PM7_Chemical_Potential_ev -5.28

PM7_Electronigativity_ev 5.28

PM7_Back_Donation_Energy_ev -1.169

PM7_Electrophilicity_ev 2.9810094097519246

OPENEYE_Name 4-isopropylbenzoic acid

SMILES c1cc(ccc1C(=O)O)C(C)C

Canonical_SMILES CC(c1ccc(cc1)C(=O)O)C

InChI 1/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)

AuxInfo 1/1/N:8,9,3,4,1,2,10,6,5,7,11,12/E:(1,2)(3,4)(5,6)(11,12)/F:8,9,3,4,1,2,10,6,5,7,12,11/E:(1,2)(3,4)(5,6)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;1,3.0104,0;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;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;0,3.5104,0;.866,-2,0;

Duplicates ChEBI28122

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28122.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28122.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28122.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	CKMXAIVXVKGGFM-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
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	2.04
logP	2.5082
PSA	37.3
MR	47.9813
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.28442
PM7_Total_Energy_ev	-1981.45928
PM7_Electronic_Energy_ev	-10507.38081
PM7_Dipole_Debye	3.08334
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.956
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	204.58
PM7_COSMO_Volue_cubic_ang	211.08
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	9.956
PM7_Energy_Gap_ev	9.352
PM7_Global_Hardness_ev	4.676
PM7_Global_Softness_ev	0.21385799828913601
PM7_Chemical_Potential_ev	-5.28
PM7_Electronigativity_ev	5.28
PM7_Back_Donation_Energy_ev	-1.169
PM7_Electrophilicity_ev	2.9810094097519246
OPENEYE_Name	4-isopropylbenzoic acid
SMILES	c1cc(ccc1C(=O)O)C(C)C
Canonical_SMILES	CC(c1ccc(cc1)C(=O)O)C
InChI	1/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
AuxInfo	1/1/N:8,9,3,4,1,2,10,6,5,7,11,12/E:(1,2)(3,4)(5,6)(11,12)/F:8,9,3,4,1,2,10,6,5,7,12,11/E:(1,2)(3,4)(5,6)/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1,3.0104,0;1,3.0104,0;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;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;0,3.5104,0;.866,-2,0;
Duplicates	ChEBI28122
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28122.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28122.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28122.sdf