CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179966_s0 (95884)

Formula C₁₇H₃₄O₂

MW 270.45

InChIKey QLVHYLFZYNWOCF-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 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 1

XLogP3 0

XLogP 6.35

logP 5.3525

PSA 26.3

MR 85.118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.99264

PM7_Total_Energy_ev -3139.85025

PM7_Electronic_Energy_ev -25224.51193

PM7_Dipole_Debye 2.44068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.556

PM7_LUMO_Energy_ev 1.116

PM7_COSMO_Area_square_ang 342.69

PM7_COSMO_Volue_cubic_ang 416.55

PM7_Electron_Affinity_ev -1.116

PM7_Ionization_Energy_ev 10.556

PM7_Energy_Gap_ev 11.672

PM7_Global_Hardness_ev 5.836

PM7_Global_Softness_ev 0.17135023989033585

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.459

PM7_Electrophilicity_ev 1.908704592186429

OPENEYE_Name [(2~{R})-2,6-dimethylheptyl] octanoate

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

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

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

InChI_3D 1S/C17H34O2/c1-5-6-7-8-9-13-17(18)19-14-16(4)12-10-11-15(2)3/h15-16H,5-14H2,1-4H3/t16-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,9,11,10,8,12,13,14,6,15,16,17,1,18,19/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9s10;;s12;s12;;s3s4s13;s5s14s15;d1;s1s15;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:;-3.5,-6.0622,0;-5.5,2.866,0;-4.5,3.866,0;-2.5,1.866,0;-.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;-4.5,.866,0;-4.5,1.866,0;-3.5,.866,0;-1.5,.866,0;-4.5,2.866,0;-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;-5.5,2.366,0;-5.5,3.366,0;-6,2.866,0;-4,3.866,0;-5,3.866,0;-4.5,4.366,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-.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;-4.5,.366,0;-5,.866,0;-4,1.866,0;-5,1.866,0;-3.5,.366,0;-3.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-4,2.866,0;-2.5,.366,0;

Duplicates ChEBI179966_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179966_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179966_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179966_s0.sdf

Formula	C₁₇H₃₄O₂
MW	270.45
InChIKey	QLVHYLFZYNWOCF-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	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	1
XLogP3	0
XLogP	6.35
logP	5.3525
PSA	26.3
MR	85.118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.99264
PM7_Total_Energy_ev	-3139.85025
PM7_Electronic_Energy_ev	-25224.51193
PM7_Dipole_Debye	2.44068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.556
PM7_LUMO_Energy_ev	1.116
PM7_COSMO_Area_square_ang	342.69
PM7_COSMO_Volue_cubic_ang	416.55
PM7_Electron_Affinity_ev	-1.116
PM7_Ionization_Energy_ev	10.556
PM7_Energy_Gap_ev	11.672
PM7_Global_Hardness_ev	5.836
PM7_Global_Softness_ev	0.17135023989033585
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.459
PM7_Electrophilicity_ev	1.908704592186429
OPENEYE_Name	[(2~{R})-2,6-dimethylheptyl] octanoate
SMILES	C(=O)(CCCCCCC)OCC(C)CCCC(C)C
Canonical_SMILES	CCCCCCCC(=O)OC[C@@H](CCCC(C)C)C
InChI	1/C17H34O2/c1-5-6-7-8-9-13-17(18)19-14-16(4)12-10-11-15(2)3/h15-16H,5-14H2,1-4H3
InChI_3D	1S/C17H34O2/c1-5-6-7-8-9-13-17(18)19-14-16(4)12-10-11-15(2)3/h15-16H,5-14H2,1-4H3/t16-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,9,11,10,8,12,13,14,6,15,16,17,1,18,19/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9s10;;s12;s12;;s3s4s13;s5s14s15;d1;s1s15;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:;-3.5,-6.0622,0;-5.5,2.866,0;-4.5,3.866,0;-2.5,1.866,0;-.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;-4.5,.866,0;-4.5,1.866,0;-3.5,.866,0;-1.5,.866,0;-4.5,2.866,0;-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;-5.5,2.366,0;-5.5,3.366,0;-6,2.866,0;-4,3.866,0;-5,3.866,0;-4.5,4.366,0;-2,1.866,0;-3,1.866,0;-2.5,2.366,0;-.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;-4.5,.366,0;-5,.866,0;-4,1.866,0;-5,1.866,0;-3.5,.366,0;-3.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-4,2.866,0;-2.5,.366,0;
Duplicates	ChEBI179966_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179966_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179966_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179966_s0.sdf