CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25822 (7515)

Formula C₁₀H₁₁O₂

MW 163.2

InChIKey CKMXAIVXVKGGFM-XHXBWSEZNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.5082

PSA 37.3

MR 47.9813

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.06823

PM7_Total_Energy_ev -1969.38392

PM7_Electronic_Energy_ev -10227.06878

PM7_Dipole_Debye 15.87612

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.789

PM7_LUMO_Energy_ev 3.584

PM7_COSMO_Area_square_ang 203.31

PM7_COSMO_Volue_cubic_ang 209.56

PM7_Electron_Affinity_ev -3.584

PM7_Ionization_Energy_ev 4.789

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -0.6025

PM7_Electronigativity_ev 0.6025

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 0.04335438313627135

OPENEYE_Name 4-isopropylbenzoate

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)/p-1/fC10H11O2/q-1

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:m/E:m/rA:23nCCCCCCCCCCO-OHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;s7;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;/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;

Duplicates ChEBI25822

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25822.sdf

Formula	C₁₀H₁₁O₂
MW	163.2
InChIKey	CKMXAIVXVKGGFM-XHXBWSEZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.5082
PSA	37.3
MR	47.9813
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.06823
PM7_Total_Energy_ev	-1969.38392
PM7_Electronic_Energy_ev	-10227.06878
PM7_Dipole_Debye	15.87612
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.789
PM7_LUMO_Energy_ev	3.584
PM7_COSMO_Area_square_ang	203.31
PM7_COSMO_Volue_cubic_ang	209.56
PM7_Electron_Affinity_ev	-3.584
PM7_Ionization_Energy_ev	4.789
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-0.6025
PM7_Electronigativity_ev	0.6025
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	0.04335438313627135
OPENEYE_Name	4-isopropylbenzoate
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)/p-1/fC10H11O2/q-1
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:m/E:m/rA:23nCCCCCCCCCCO-OHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s6s8s9;s7;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;/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;
Duplicates	ChEBI25822
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025750-0000025999/ChEBI25822.sdf