CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180358 (96219)

Formula C₁₆H₂₆O₂

MW 250.38

InChIKey SBTGHFZCYIFQIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 9

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 0

XLogP3 0

XLogP 4.85

logP 4.5786

PSA 26.3

MR 78.889

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.48598

PM7_Total_Energy_ev -2906.66294

PM7_Electronic_Energy_ev -18523.60882

PM7_Dipole_Debye 2.56277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev 0.137

PM7_COSMO_Area_square_ang 357.26

PM7_COSMO_Volue_cubic_ang 361.58

PM7_Electron_Affinity_ev -0.137

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 9.387

PM7_Global_Hardness_ev 4.6935

PM7_Global_Softness_ev 0.2130606157451795

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -1.173375

PM7_Electrophilicity_ev 2.2117494673484606

OPENEYE_Name [(~{E})-hex-2-enyl] (7~{E})-deca-7,9-dienoate

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

Canonical_SMILES CCC/C=C/COC(=O)CCCCC/C=C/C=C

InChI 1/C16H26O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3,5,7-8,13H,1,4,6,9-12,14-15H2,2H3

InChI_3D 1S/C16H26O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3,5,7-8,13H,1,4,6,9-12,14-15H2,2H3/b7-5+,13-8+

AuxInfo 1/0/N:1,8,2,13,3,10,4,5,9,14,16,15,6,12,11,7,17,18/rA:44nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;w5;;;s4;s5;s6;s7;s8s10;s9;s12;s14s15;d7;s7s11;s1;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;7,8.6603,0;6,8.6603,0;5.5,6.0622,0;8.5,11.2583,0;3,1.7321,0;7.5,9.5263,0;5.5,7.7942,0;5,5.1962,0;8,10.3923,0;3.5,2.5981,0;4.5,4.3301,0;4,3.4641,0;6.5,6.0622,0;5,6.9282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;7.25,8.2272,0;5.75,9.0933,0;8.067,11.5083,0;8.933,11.0083,0;8.75,11.6913,0;2.567,1.9821,0;3.433,1.4821,0;7.067,9.7763,0;7.933,9.2763,0;5.933,7.5442,0;5.067,8.0442,0;5.433,4.9462,0;4.567,5.4462,0;8.433,10.1423,0;7.567,10.6423,0;3.067,2.8481,0;3.933,2.3481,0;4.933,4.0801,0;4.067,4.5801,0;3.567,3.7141,0;4.433,3.2141,0;

Duplicates ChEBI180358

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180358.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180358.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180358.sdf

Formula	C₁₆H₂₆O₂
MW	250.38
InChIKey	SBTGHFZCYIFQIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	9
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	0
XLogP3	0
XLogP	4.85
logP	4.5786
PSA	26.3
MR	78.889
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.48598
PM7_Total_Energy_ev	-2906.66294
PM7_Electronic_Energy_ev	-18523.60882
PM7_Dipole_Debye	2.56277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	0.137
PM7_COSMO_Area_square_ang	357.26
PM7_COSMO_Volue_cubic_ang	361.58
PM7_Electron_Affinity_ev	-0.137
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	9.387
PM7_Global_Hardness_ev	4.6935
PM7_Global_Softness_ev	0.2130606157451795
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-1.173375
PM7_Electrophilicity_ev	2.2117494673484606
OPENEYE_Name	[(~{E})-hex-2-enyl] (7~{E})-deca-7,9-dienoate
SMILES	C=CC=CCCCCCC(=O)OCC=CCCC
Canonical_SMILES	CCC/C=C/COC(=O)CCCCC/C=C/C=C
InChI	1/C16H26O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3,5,7-8,13H,1,4,6,9-12,14-15H2,2H3
InChI_3D	1S/C16H26O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3,5,7-8,13H,1,4,6,9-12,14-15H2,2H3/b7-5+,13-8+
AuxInfo	1/0/N:1,8,2,13,3,10,4,5,9,14,16,15,6,12,11,7,17,18/rA:44nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;w5;;;s4;s5;s6;s7;s8s10;s9;s12;s14s15;d7;s7s11;s1;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;7,8.6603,0;6,8.6603,0;5.5,6.0622,0;8.5,11.2583,0;3,1.7321,0;7.5,9.5263,0;5.5,7.7942,0;5,5.1962,0;8,10.3923,0;3.5,2.5981,0;4.5,4.3301,0;4,3.4641,0;6.5,6.0622,0;5,6.9282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;7.25,8.2272,0;5.75,9.0933,0;8.067,11.5083,0;8.933,11.0083,0;8.75,11.6913,0;2.567,1.9821,0;3.433,1.4821,0;7.067,9.7763,0;7.933,9.2763,0;5.933,7.5442,0;5.067,8.0442,0;5.433,4.9462,0;4.567,5.4462,0;8.433,10.1423,0;7.567,10.6423,0;3.067,2.8481,0;3.933,2.3481,0;4.933,4.0801,0;4.067,4.5801,0;3.567,3.7141,0;4.433,3.2141,0;
Duplicates	ChEBI180358
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180358.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180358.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180358.sdf