CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179748 (95691)

Formula C₁₂H₂₄O₂

MW 200.32

InChIKey CFQRBRGFNFRMBD-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 9

Unbranched_Chain 7

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 4.12

logP 3.5461

PSA 26.3

MR 61.083

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.03461

PM7_Total_Energy_ev -2390.13953

PM7_Electronic_Energy_ev -14604.20179

PM7_Dipole_Debye 1.99336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.662

PM7_LUMO_Energy_ev 1.098

PM7_COSMO_Area_square_ang 288.6

PM7_COSMO_Volue_cubic_ang 291.33

PM7_Electron_Affinity_ev -1.098

PM7_Ionization_Energy_ev 10.662

PM7_Energy_Gap_ev 11.76

PM7_Global_Hardness_ev 5.88

PM7_Global_Softness_ev 0.17006802721088435

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.47

PM7_Electrophilicity_ev 1.9445173469387755

OPENEYE_Name isobutyl octanoate

SMILES C(=O)(CCCCCCC)OCC(C)C

Canonical_SMILES CCCCCCCC(=O)OCC(C)C

InChI 1/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3

InChI_3D 1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3

AuxInfo 1/0/N:2,3,4,6,8,10,9,7,5,11,12,1,13,14/E:(2,3)/rA:38nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8s9;;s3s4s11;d1;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-3.5,-6.0622,0;-2.5,1.866,0;-3.5,.866,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;

Duplicates ChEBI179748

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179748.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179748.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179748.sdf

Formula	C₁₂H₂₄O₂
MW	200.32
InChIKey	CFQRBRGFNFRMBD-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	9
Unbranched_Chain	7
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	4.12
logP	3.5461
PSA	26.3
MR	61.083
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.03461
PM7_Total_Energy_ev	-2390.13953
PM7_Electronic_Energy_ev	-14604.20179
PM7_Dipole_Debye	1.99336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.662
PM7_LUMO_Energy_ev	1.098
PM7_COSMO_Area_square_ang	288.6
PM7_COSMO_Volue_cubic_ang	291.33
PM7_Electron_Affinity_ev	-1.098
PM7_Ionization_Energy_ev	10.662
PM7_Energy_Gap_ev	11.76
PM7_Global_Hardness_ev	5.88
PM7_Global_Softness_ev	0.17006802721088435
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.47
PM7_Electrophilicity_ev	1.9445173469387755
OPENEYE_Name	isobutyl octanoate
SMILES	C(=O)(CCCCCCC)OCC(C)C
Canonical_SMILES	CCCCCCCC(=O)OCC(C)C
InChI	1/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3
InChI_3D	1S/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3
AuxInfo	1/0/N:2,3,4,6,8,10,9,7,5,11,12,1,13,14/E:(2,3)/rA:38nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8s9;;s3s4s11;d1;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;-3.5,-6.0622,0;-2.5,1.866,0;-3.5,.866,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;-1.5,.866,0;-2.5,.866,0;1,0,0;-.5,.866,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.866,0;-.933,-.616,0;-.067,-1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;
Duplicates	ChEBI179748
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179748.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179748.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179748.sdf