CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180752 (96535)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey TXWXLLMVRVKQSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 8

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 1

XLogP3 0

XLogP 5.01

logP 4.2228

PSA 26.3

MR 68.583

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.61315

PM7_Total_Energy_ev -2663.07351

PM7_Electronic_Energy_ev -17655.81819

PM7_Dipole_Debye 1.91139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.548

PM7_LUMO_Energy_ev 1.144

PM7_COSMO_Area_square_ang 305.24

PM7_COSMO_Volue_cubic_ang 317.59

PM7_Electron_Affinity_ev -1.144

PM7_Ionization_Energy_ev 10.548

PM7_Energy_Gap_ev 11.692

PM7_Global_Hardness_ev 5.846

PM7_Global_Softness_ev 0.17105713308244955

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -1.4615

PM7_Electrophilicity_ev 1.8909343140608963

OPENEYE_Name cyclohexyl octanoate

SMILES C(=O)(CCCCCCC)OC1CCCCC1

Canonical_SMILES CCCCCCCC(=O)OC1CCCCC1

InChI 1/C14H26O2/c1-2-3-4-5-9-12-14(15)16-13-10-7-6-8-11-13/h13H,2-12H2,1H3

InChI_3D 1S/C14H26O2/c1-2-3-4-5-9-12-14(15)16-13-10-7-6-8-11-13/h13H,2-12H2,1H3

AuxInfo 1/0/N:8,10,12,14,13,2,3,4,11,5,6,9,7,1,15,16/E:(7,8)(10,11)/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12s13;d1;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.1039,5.5182,0;.1971,4.4647,0;5.1194,5.3426,0;1.1816,4.6403,0;4.135,5.1671,0;2.1661,4.8159,0;3.1505,4.9915,0;-1.4316,5.0539,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;6.0161,6.0105,0;6.1917,5.026,0;6.5961,5.606,0;.1093,4.9569,0;.2849,3.9725,0;5.2072,4.8504,0;5.0317,5.8349,0;1.0938,5.1325,0;1.2694,4.1481,0;4.2228,4.6748,0;4.0472,5.6593,0;2.0783,5.3081,0;2.2538,4.3236,0;3.2383,4.4992,0;3.0627,5.4837,0;

Duplicates ChEBI180752

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180752.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180752.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180752.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	TXWXLLMVRVKQSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	8
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	1
XLogP3	0
XLogP	5.01
logP	4.2228
PSA	26.3
MR	68.583
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.61315
PM7_Total_Energy_ev	-2663.07351
PM7_Electronic_Energy_ev	-17655.81819
PM7_Dipole_Debye	1.91139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.548
PM7_LUMO_Energy_ev	1.144
PM7_COSMO_Area_square_ang	305.24
PM7_COSMO_Volue_cubic_ang	317.59
PM7_Electron_Affinity_ev	-1.144
PM7_Ionization_Energy_ev	10.548
PM7_Energy_Gap_ev	11.692
PM7_Global_Hardness_ev	5.846
PM7_Global_Softness_ev	0.17105713308244955
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-1.4615
PM7_Electrophilicity_ev	1.8909343140608963
OPENEYE_Name	cyclohexyl octanoate
SMILES	C(=O)(CCCCCCC)OC1CCCCC1
Canonical_SMILES	CCCCCCCC(=O)OC1CCCCC1
InChI	1/C14H26O2/c1-2-3-4-5-9-12-14(15)16-13-10-7-6-8-11-13/h13H,2-12H2,1H3
InChI_3D	1S/C14H26O2/c1-2-3-4-5-9-12-14(15)16-13-10-7-6-8-11-13/h13H,2-12H2,1H3
AuxInfo	1/0/N:8,10,12,14,13,2,3,4,11,5,6,9,7,1,15,16/E:(7,8)(10,11)/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12s13;d1;s1s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.1039,5.5182,0;.1971,4.4647,0;5.1194,5.3426,0;1.1816,4.6403,0;4.135,5.1671,0;2.1661,4.8159,0;3.1505,4.9915,0;-1.4316,5.0539,0;-1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;6.0161,6.0105,0;6.1917,5.026,0;6.5961,5.606,0;.1093,4.9569,0;.2849,3.9725,0;5.2072,4.8504,0;5.0317,5.8349,0;1.0938,5.1325,0;1.2694,4.1481,0;4.2228,4.6748,0;4.0472,5.6593,0;2.0783,5.3081,0;2.2538,4.3236,0;3.2383,4.4992,0;3.0627,5.4837,0;
Duplicates	ChEBI180752
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180752.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180752.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180752.sdf