CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179967_s0 (95885)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey GEHLQHHIWRFUCM-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 13

Unbranched_Chain 8

Chiral_Centers 2

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 6.61

logP 5.3525

PSA 26.3

MR 85.118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.24775

PM7_Total_Energy_ev -3139.73129

PM7_Electronic_Energy_ev -24028.87245

PM7_Dipole_Debye 2.22796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.526

PM7_LUMO_Energy_ev 1.067

PM7_COSMO_Area_square_ang 362.47

PM7_COSMO_Volue_cubic_ang 414.06

PM7_Electron_Affinity_ev -1.067

PM7_Ionization_Energy_ev 10.526

PM7_Energy_Gap_ev 11.593

PM7_Global_Hardness_ev 5.7965

PM7_Global_Softness_ev 0.17251789873199344

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -1.449125

PM7_Electrophilicity_ev 1.9294548650047443

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

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

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

InChI 1/C17H34O2/c1-5-6-7-8-9-10-12-15(2)13-11-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3

InChI_3D 1S/C17H34O2/c1-5-6-7-8-9-10-12-15(2)13-11-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3/t15-,16-/m1/s1

AuxInfo 1/0/N:2,4,3,5,6,7,8,9,10,11,12,14,15,13,17,16,1,18,19/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s9;s10;;s12;s11;s12;s1s3s13;s4s14s15;d1;s1s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;9.8923,-6.866,0;-1.366,-.366,0;2.4641,-3.7321,0;0,1.7321,0;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;3.8301,-3.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;10.1423,-6.433,0;9.6423,-7.299,0;10.3253,-7.116,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;8.7763,-6.799,0;9.2763,-5.933,0;7.9103,-6.299,0;8.4103,-5.433,0;7.0442,-5.799,0;7.5442,-4.933,0;6.1782,-5.299,0;6.6782,-4.433,0;5.8122,-3.933,0;5.3122,-4.799,0;4.9462,-3.433,0;4.4462,-4.299,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;4.0801,-2.933,0;3.5801,-3.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;3.2141,-2.433,0;

Duplicates ChEBI179967_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179967_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179967_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179967_s0.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	GEHLQHHIWRFUCM-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	13
Unbranched_Chain	8
Chiral_Centers	2
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	6.61
logP	5.3525
PSA	26.3
MR	85.118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.24775
PM7_Total_Energy_ev	-3139.73129
PM7_Electronic_Energy_ev	-24028.87245
PM7_Dipole_Debye	2.22796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.526
PM7_LUMO_Energy_ev	1.067
PM7_COSMO_Area_square_ang	362.47
PM7_COSMO_Volue_cubic_ang	414.06
PM7_Electron_Affinity_ev	-1.067
PM7_Ionization_Energy_ev	10.526
PM7_Energy_Gap_ev	11.593
PM7_Global_Hardness_ev	5.7965
PM7_Global_Softness_ev	0.17251789873199344
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-1.449125
PM7_Electrophilicity_ev	1.9294548650047443
OPENEYE_Name	methyl (2~{R},6~{R})-2,6-dimethyltetradecanoate
SMILES	C(=O)(C(C)CCCC(C)CCCCCCCC)OC
Canonical_SMILES	CCCCCCCC[C@H](CCC[C@H](C(=O)OC)C)C
InChI	1/C17H34O2/c1-5-6-7-8-9-10-12-15(2)13-11-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3
InChI_3D	1S/C17H34O2/c1-5-6-7-8-9-10-12-15(2)13-11-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3/t15-,16-/m1/s1
AuxInfo	1/0/N:2,4,3,5,6,7,8,9,10,11,12,14,15,13,17,16,1,18,19/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s9;s10;;s12;s11;s12;s1s3s13;s4s14s15;d1;s1s5;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;9.8923,-6.866,0;-1.366,-.366,0;2.4641,-3.7321,0;0,1.7321,0;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;1.2321,-1.866,0;.366,-1.366,0;3.8301,-3.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;1,0,0;-.5,.866,0;10.1423,-6.433,0;9.6423,-7.299,0;10.3253,-7.116,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;2.0311,-3.4821,0;2.8971,-3.9821,0;2.2141,-4.1651,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;8.7763,-6.799,0;9.2763,-5.933,0;7.9103,-6.299,0;8.4103,-5.433,0;7.0442,-5.799,0;7.5442,-4.933,0;6.1782,-5.299,0;6.6782,-4.433,0;5.8122,-3.933,0;5.3122,-4.799,0;4.9462,-3.433,0;4.4462,-4.299,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;.116,-1.799,0;4.0801,-2.933,0;3.5801,-3.799,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;3.2141,-2.433,0;
Duplicates	ChEBI179967_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179967_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179967_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179967_s0.sdf