CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180113_s0 (96043)

Formula C₁₃H₂₆O₂

MW 214.35

InChIKey XZLBJDGPIWDVIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 1

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 4.61

logP 3.9362

PSA 26.3

MR 65.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.76389

PM7_Total_Energy_ev -2540.02481

PM7_Electronic_Energy_ev -16376.34731

PM7_Dipole_Debye 2.12779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.627

PM7_LUMO_Energy_ev 1.123

PM7_COSMO_Area_square_ang 302.74

PM7_COSMO_Volue_cubic_ang 316.25

PM7_Electron_Affinity_ev -1.123

PM7_Ionization_Energy_ev 10.627

PM7_Energy_Gap_ev 11.75

PM7_Global_Hardness_ev 5.875

PM7_Global_Softness_ev 0.1702127659574468

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.46875

PM7_Electrophilicity_ev 1.9218301276595744

OPENEYE_Name [(2~{R})-2-methylbutyl] octanoate

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

Canonical_SMILES CCCCCCCC(=O)OC[C@@H](CC)C

InChI 1/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3

InChI_3D 1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3/t12-/m1/s1

AuxInfo 1/0/N:2,3,4,6,7,9,11,10,8,5,12,13,1,14,15/rA:41cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s5;s6;s8;s9s10;;s4s7s12;d1;s1s12;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-3.5,-6.0622,0;-2.5,2.866,0;-3.5,.866,0;-.5,-.866,0;-3,-5.1962,0;-2.5,1.866,0;-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;-2,2.866,0;-3,2.866,0;-2.5,3.366,0;-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;-3,1.866,0;-2,1.866,0;-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 ChEBI180113_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180113_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180113_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180113_s0.sdf

Formula	C₁₃H₂₆O₂
MW	214.35
InChIKey	XZLBJDGPIWDVIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	1
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	4.61
logP	3.9362
PSA	26.3
MR	65.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.76389
PM7_Total_Energy_ev	-2540.02481
PM7_Electronic_Energy_ev	-16376.34731
PM7_Dipole_Debye	2.12779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.627
PM7_LUMO_Energy_ev	1.123
PM7_COSMO_Area_square_ang	302.74
PM7_COSMO_Volue_cubic_ang	316.25
PM7_Electron_Affinity_ev	-1.123
PM7_Ionization_Energy_ev	10.627
PM7_Energy_Gap_ev	11.75
PM7_Global_Hardness_ev	5.875
PM7_Global_Softness_ev	0.1702127659574468
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.46875
PM7_Electrophilicity_ev	1.9218301276595744
OPENEYE_Name	[(2~{R})-2-methylbutyl] octanoate
SMILES	C(=O)(CCCCCCC)OCC(C)CC
Canonical_SMILES	CCCCCCCC(=O)OC[C@@H](CC)C
InChI	1/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3
InChI_3D	1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3/t12-/m1/s1
AuxInfo	1/0/N:2,3,4,6,7,9,11,10,8,5,12,13,1,14,15/rA:41cCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s5;s6;s8;s9s10;;s4s7s12;d1;s1s12;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-3.5,-6.0622,0;-2.5,2.866,0;-3.5,.866,0;-.5,-.866,0;-3,-5.1962,0;-2.5,1.866,0;-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;-2,2.866,0;-3,2.866,0;-2.5,3.366,0;-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;-3,1.866,0;-2,1.866,0;-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	ChEBI180113_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180113_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180113_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180113_s0.sdf