CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191951 (105660)

Formula C₁₅H₂₈O₂

MW 240.38

InChIKey PBOSTUDLECTMNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 13

Unbranched_Chain 13

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 6.08

logP 4.6365

PSA 26.3

MR 75.03

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.66306

PM7_Total_Energy_ev -2812.01727

PM7_Electronic_Energy_ev -17889.812

PM7_Dipole_Debye 1.77667

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.779

PM7_LUMO_Energy_ev -0.229

PM7_COSMO_Area_square_ang 347.46

PM7_COSMO_Volue_cubic_ang 348.84

PM7_Electron_Affinity_ev 0.229

PM7_Ionization_Energy_ev 10.779

PM7_Energy_Gap_ev 10.55

PM7_Global_Hardness_ev 5.275

PM7_Global_Softness_ev 0.1895734597156398

PM7_Chemical_Potential_ev -5.504

PM7_Electronigativity_ev 5.504

PM7_Back_Donation_Energy_ev -1.31875

PM7_Electrophilicity_ev 2.871470710900474

OPENEYE_Name dodecyl prop-2-enoate

SMILES C=CC(=O)OCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCOC(=O)C=C

InChI 1/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4H,2-3,5-14H2,1H3

InChI_3D 1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4H,2-3,5-14H2,1H3

AuxInfo 1/0/N:4,1,5,2,6,7,8,9,10,11,12,13,14,15,3,16,17/rA:45nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;d3;s3s15;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1,0,0;1.5,.866,0;8.5,11.2583,0;8,10.3923,0;7.5,9.5263,0;7,8.6603,0;6.5,7.7942,0;6,6.9282,0;5.5,6.0622,0;5,5.1962,0;4.5,4.3301,0;4,3.4641,0;3.5,2.5981,0;3,1.7321,0;1,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.933,11.0083,0;8.067,11.5083,0;8.75,11.6913,0;7.567,10.6423,0;8.433,10.1423,0;7.933,9.2763,0;7.067,9.7763,0;7.433,8.4103,0;6.567,8.9103,0;6.933,7.5442,0;6.067,8.0442,0;6.433,6.6782,0;5.567,7.1782,0;5.933,5.8122,0;5.067,6.3122,0;5.433,4.9462,0;4.567,5.4462,0;4.933,4.0801,0;4.067,4.5801,0;4.433,3.2141,0;3.567,3.7141,0;3.933,2.3481,0;3.067,2.8481,0;3.433,1.4821,0;2.567,1.9821,0;

Duplicates ChEBI191951

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191951.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191951.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191951.sdf

Formula	C₁₅H₂₈O₂
MW	240.38
InChIKey	PBOSTUDLECTMNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	13
Unbranched_Chain	13
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	6.08
logP	4.6365
PSA	26.3
MR	75.03
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.66306
PM7_Total_Energy_ev	-2812.01727
PM7_Electronic_Energy_ev	-17889.812
PM7_Dipole_Debye	1.77667
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.779
PM7_LUMO_Energy_ev	-0.229
PM7_COSMO_Area_square_ang	347.46
PM7_COSMO_Volue_cubic_ang	348.84
PM7_Electron_Affinity_ev	0.229
PM7_Ionization_Energy_ev	10.779
PM7_Energy_Gap_ev	10.55
PM7_Global_Hardness_ev	5.275
PM7_Global_Softness_ev	0.1895734597156398
PM7_Chemical_Potential_ev	-5.504
PM7_Electronigativity_ev	5.504
PM7_Back_Donation_Energy_ev	-1.31875
PM7_Electrophilicity_ev	2.871470710900474
OPENEYE_Name	dodecyl prop-2-enoate
SMILES	C=CC(=O)OCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCOC(=O)C=C
InChI	1/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4H,2-3,5-14H2,1H3
InChI_3D	1S/C15H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h4H,2-3,5-14H2,1H3
AuxInfo	1/0/N:4,1,5,2,6,7,8,9,10,11,12,13,14,15,3,16,17/rA:45nCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;d3;s3s15;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1,0,0;1.5,.866,0;8.5,11.2583,0;8,10.3923,0;7.5,9.5263,0;7,8.6603,0;6.5,7.7942,0;6,6.9282,0;5.5,6.0622,0;5,5.1962,0;4.5,4.3301,0;4,3.4641,0;3.5,2.5981,0;3,1.7321,0;1,1.7321,0;2.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.933,11.0083,0;8.067,11.5083,0;8.75,11.6913,0;7.567,10.6423,0;8.433,10.1423,0;7.933,9.2763,0;7.067,9.7763,0;7.433,8.4103,0;6.567,8.9103,0;6.933,7.5442,0;6.067,8.0442,0;6.433,6.6782,0;5.567,7.1782,0;5.933,5.8122,0;5.067,6.3122,0;5.433,4.9462,0;4.567,5.4462,0;4.933,4.0801,0;4.067,4.5801,0;4.433,3.2141,0;3.567,3.7141,0;3.933,2.3481,0;3.067,2.8481,0;3.433,1.4821,0;2.567,1.9821,0;
Duplicates	ChEBI191951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191951.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191951.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191951.sdf