CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179968_s0 (95886)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey AJQKJNYTUWSMBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

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 6.37

logP 5.2084

PSA 26.3

MR 85.118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.28038

PM7_Total_Energy_ev -3139.68665

PM7_Electronic_Energy_ev -24734.99278

PM7_Dipole_Debye 2.15806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.524

PM7_LUMO_Energy_ev 1.07

PM7_COSMO_Area_square_ang 352.56

PM7_COSMO_Volue_cubic_ang 409.64

PM7_Electron_Affinity_ev -1.07

PM7_Ionization_Energy_ev 10.524

PM7_Energy_Gap_ev 11.594

PM7_Global_Hardness_ev 5.797

PM7_Global_Softness_ev 0.17250301880282906

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.44925

PM7_Electrophilicity_ev 1.9272493531136794

OPENEYE_Name methyl (2~{R},6~{R},10~{R})-2,6,10-trimethyltridecanoate

SMILES C(=O)(C(C)CCCC(C)CCCC(C)CCC)OC

Canonical_SMILES CCC[C@H](CCC[C@H](CCC[C@H](C(=O)OC)C)C)C

InChI 1/C17H34O2/c1-6-9-14(2)10-7-11-15(3)12-8-13-16(4)17(18)19-5/h14-16H,6-13H2,1-5H3

InChI_3D 1S/C17H34O2/c1-6-9-14(2)10-7-11-15(3)12-8-13-16(4)17(18)19-5/h14-16H,6-13H2,1-5H3/t14-,15-,16-/m1/s1

AuxInfo 1/0/N:2,4,5,3,6,7,9,8,11,13,14,12,10,16,17,15,1,18,19/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;;s8;s7;s8;s9;s9;s1s3s10;s4s11s13;s5s12s14;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;-10.0263,4.634,0;.366,-1.366,0;-6.9282,4,0;-3.4641,2,0;0,1.7321,0;-9.1603,4.134,0;-2.2321,.134,0;-5.6962,2.134,0;-1.366,-.366,0;-8.2942,3.634,0;-3.0981,.634,0;-6.5622,2.634,0;-4.8301,1.634,0;-.5,-.866,0;-7.4282,3.134,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-10.2763,4.201,0;-9.7763,5.067,0;-10.4593,4.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-7.3612,4.25,0;-6.4952,3.75,0;-6.6782,4.433,0;-3.8971,2.25,0;-3.0311,1.75,0;-3.2141,2.433,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-8.9103,4.567,0;-9.4103,3.701,0;-1.9821,.567,0;-2.4821,-.299,0;-5.4462,2.567,0;-5.9462,1.701,0;-1.116,.067,0;-1.616,-.799,0;-8.0442,4.067,0;-8.5442,3.201,0;-3.3481,.201,0;-2.8481,1.067,0;-6.8122,2.201,0;-6.3122,3.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-.75,-1.299,0;-7.6782,2.701,0;-4.2141,.701,0;

Duplicates ChEBI179968_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179968_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179968_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179968_s0.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	AJQKJNYTUWSMBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
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	6.37
logP	5.2084
PSA	26.3
MR	85.118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.28038
PM7_Total_Energy_ev	-3139.68665
PM7_Electronic_Energy_ev	-24734.99278
PM7_Dipole_Debye	2.15806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.524
PM7_LUMO_Energy_ev	1.07
PM7_COSMO_Area_square_ang	352.56
PM7_COSMO_Volue_cubic_ang	409.64
PM7_Electron_Affinity_ev	-1.07
PM7_Ionization_Energy_ev	10.524
PM7_Energy_Gap_ev	11.594
PM7_Global_Hardness_ev	5.797
PM7_Global_Softness_ev	0.17250301880282906
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.44925
PM7_Electrophilicity_ev	1.9272493531136794
OPENEYE_Name	methyl (2~{R},6~{R},10~{R})-2,6,10-trimethyltridecanoate
SMILES	C(=O)(C(C)CCCC(C)CCCC(C)CCC)OC
Canonical_SMILES	CCC[C@H](CCC[C@H](CCC[C@H](C(=O)OC)C)C)C
InChI	1/C17H34O2/c1-6-9-14(2)10-7-11-15(3)12-8-13-16(4)17(18)19-5/h14-16H,6-13H2,1-5H3
InChI_3D	1S/C17H34O2/c1-6-9-14(2)10-7-11-15(3)12-8-13-16(4)17(18)19-5/h14-16H,6-13H2,1-5H3/t14-,15-,16-/m1/s1
AuxInfo	1/0/N:2,4,5,3,6,7,9,8,11,13,14,12,10,16,17,15,1,18,19/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;;s8;s7;s8;s9;s9;s1s3s10;s4s11s13;s5s12s14;d1;s1s6;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;/rC:;-10.0263,4.634,0;.366,-1.366,0;-6.9282,4,0;-3.4641,2,0;0,1.7321,0;-9.1603,4.134,0;-2.2321,.134,0;-5.6962,2.134,0;-1.366,-.366,0;-8.2942,3.634,0;-3.0981,.634,0;-6.5622,2.634,0;-4.8301,1.634,0;-.5,-.866,0;-7.4282,3.134,0;-3.9641,1.134,0;1,0,0;-.5,.866,0;-10.2763,4.201,0;-9.7763,5.067,0;-10.4593,4.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-7.3612,4.25,0;-6.4952,3.75,0;-6.6782,4.433,0;-3.8971,2.25,0;-3.0311,1.75,0;-3.2141,2.433,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-8.9103,4.567,0;-9.4103,3.701,0;-1.9821,.567,0;-2.4821,-.299,0;-5.4462,2.567,0;-5.9462,1.701,0;-1.116,.067,0;-1.616,-.799,0;-8.0442,4.067,0;-8.5442,3.201,0;-3.3481,.201,0;-2.8481,1.067,0;-6.8122,2.201,0;-6.3122,3.067,0;-4.5801,2.067,0;-5.0801,1.201,0;-.75,-1.299,0;-7.6782,2.701,0;-4.2141,.701,0;
Duplicates	ChEBI179968_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179968_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179968_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179968_s0.sdf