CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179752 (95695)

Formula C₁₂H₂₄O₂

MW 200.32

InChIKey PSQMUBJRXIGVIT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 3.6902

PSA 26.3

MR 61.083

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.37019

PM7_Total_Energy_ev -2390.1216

PM7_Electronic_Energy_ev -14371.16771

PM7_Dipole_Debye 1.93628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.681

PM7_LUMO_Energy_ev 1.077

PM7_COSMO_Area_square_ang 291.42

PM7_COSMO_Volue_cubic_ang 288.77

PM7_Electron_Affinity_ev -1.077

PM7_Ionization_Energy_ev 10.681

PM7_Energy_Gap_ev 11.758

PM7_Global_Hardness_ev 5.879

PM7_Global_Softness_ev 0.17009695526450078

PM7_Chemical_Potential_ev -4.802

PM7_Electronigativity_ev 4.802

PM7_Back_Donation_Energy_ev -1.46975

PM7_Electrophilicity_ev 1.9611501956114985

OPENEYE_Name pentyl heptanoate

SMILES C(=O)(CCCCCC)OCCCCC

Canonical_SMILES CCCCCCC(=O)OCCCCC

InChI 1/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3

InChI_3D 1S/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3

AuxInfo 1/0/N:2,3,5,6,8,9,10,7,11,4,12,1,13,14/rA:38nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7s8;s9;s11;d1;s1s12;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-3,-5.1962,0;-5.5,.866,0;-.5,-.866,0;-2.5,-4.3301,0;-4.5,.866,0;-1,-1.7321,0;-2,-3.4641,0;-3.5,.866,0;-1.5,-2.5981,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-5.5,1.366,0;-5.5,.366,0;-6,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.5,1.366,0;-4.5,.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.5,.366,0;-3.5,1.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.5,.366,0;-2.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates ChEBI179752

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179752.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179752.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179752.sdf

Formula	C₁₂H₂₄O₂
MW	200.32
InChIKey	PSQMUBJRXIGVIT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	3.6902
PSA	26.3
MR	61.083
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.37019
PM7_Total_Energy_ev	-2390.1216
PM7_Electronic_Energy_ev	-14371.16771
PM7_Dipole_Debye	1.93628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.681
PM7_LUMO_Energy_ev	1.077
PM7_COSMO_Area_square_ang	291.42
PM7_COSMO_Volue_cubic_ang	288.77
PM7_Electron_Affinity_ev	-1.077
PM7_Ionization_Energy_ev	10.681
PM7_Energy_Gap_ev	11.758
PM7_Global_Hardness_ev	5.879
PM7_Global_Softness_ev	0.17009695526450078
PM7_Chemical_Potential_ev	-4.802
PM7_Electronigativity_ev	4.802
PM7_Back_Donation_Energy_ev	-1.46975
PM7_Electrophilicity_ev	1.9611501956114985
OPENEYE_Name	pentyl heptanoate
SMILES	C(=O)(CCCCCC)OCCCCC
Canonical_SMILES	CCCCCCC(=O)OCCCCC
InChI	1/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3
InChI_3D	1S/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3
AuxInfo	1/0/N:2,3,5,6,8,9,10,7,11,4,12,1,13,14/rA:38nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7s8;s9;s11;d1;s1s12;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-3,-5.1962,0;-5.5,.866,0;-.5,-.866,0;-2.5,-4.3301,0;-4.5,.866,0;-1,-1.7321,0;-2,-3.4641,0;-3.5,.866,0;-1.5,-2.5981,0;-2.5,.866,0;-1.5,.866,0;1,0,0;-.5,.866,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-5.5,1.366,0;-5.5,.366,0;-6,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-4.5,1.366,0;-4.5,.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.5,.366,0;-3.5,1.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.5,.366,0;-2.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	ChEBI179752
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179752.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179752.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179752.sdf