CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180359 (96220)

Formula C₁₆H₂₆O₂

MW 250.38

InChIKey WPJGJVIVVQDMIG-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 15

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 5.4

logP 4.5786

PSA 26.3

MR 78.889

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.66448

PM7_Total_Energy_ev -2906.74972

PM7_Electronic_Energy_ev -18382.57012

PM7_Dipole_Debye 2.14634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 357.08

PM7_COSMO_Volue_cubic_ang 365.12

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.5775

PM7_Electronigativity_ev 4.5775

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 2.4764810601583735

OPENEYE_Name [(9~{Z},11~{E})-tetradeca-9,11,13-trienyl] acetate

SMILES C=CC=CC=CCCCCCCCCOC(=O)C

Canonical_SMILES C=C/C=C/C=CCCCCCCCCOC(=O)C

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

InChI_3D 1S/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-7H,1,8-15H2,2H3/b5-4+,7-6-

AuxInfo 1/0/N:1,8,2,3,4,5,6,9,10,11,12,13,14,15,16,7,17,18/rA:44nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;;s7;s6;s9;s10;s11;s12;s13;s14;s15;d7;s7s16;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;3,1.7321,0;4,1.7321,0;8,10.3923,0;8.5,11.2583,0;4.5,2.5981,0;5,3.4641,0;5.5,4.3301,0;6,5.1962,0;6.5,6.0622,0;7,6.9282,0;7.5,7.7942,0;8,8.6603,0;7,10.3923,0;8.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;2.75,2.1651,0;4.25,1.299,0;8.067,11.5083,0;8.933,11.0083,0;8.75,11.6913,0;4.067,2.8481,0;4.933,2.3481,0;4.567,3.7141,0;5.433,3.2141,0;5.067,4.5801,0;5.933,4.0801,0;5.567,5.4462,0;6.433,4.9462,0;6.067,6.3122,0;6.933,5.8122,0;6.567,7.1782,0;7.433,6.6782,0;7.067,8.0442,0;7.933,7.5442,0;7.567,8.9103,0;8.433,8.4103,0;

Duplicates ChEBI180359

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180359.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180359.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180359.sdf

Formula	C₁₆H₂₆O₂
MW	250.38
InChIKey	WPJGJVIVVQDMIG-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	15
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	5.4
logP	4.5786
PSA	26.3
MR	78.889
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.66448
PM7_Total_Energy_ev	-2906.74972
PM7_Electronic_Energy_ev	-18382.57012
PM7_Dipole_Debye	2.14634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	357.08
PM7_COSMO_Volue_cubic_ang	365.12
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.5775
PM7_Electronigativity_ev	4.5775
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	2.4764810601583735
OPENEYE_Name	[(9~{Z},11~{E})-tetradeca-9,11,13-trienyl] acetate
SMILES	C=CC=CC=CCCCCCCCCOC(=O)C
Canonical_SMILES	C=C/C=C/C=CCCCCCCCCOC(=O)C
InChI	1/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-7H,1,8-15H2,2H3
InChI_3D	1S/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-7H,1,8-15H2,2H3/b5-4+,7-6-
AuxInfo	1/0/N:1,8,2,3,4,5,6,9,10,11,12,13,14,15,16,7,17,18/rA:44nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;;s7;s6;s9;s10;s11;s12;s13;s14;s15;d7;s7s16;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;3,1.7321,0;4,1.7321,0;8,10.3923,0;8.5,11.2583,0;4.5,2.5981,0;5,3.4641,0;5.5,4.3301,0;6,5.1962,0;6.5,6.0622,0;7,6.9282,0;7.5,7.7942,0;8,8.6603,0;7,10.3923,0;8.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;2.75,2.1651,0;4.25,1.299,0;8.067,11.5083,0;8.933,11.0083,0;8.75,11.6913,0;4.067,2.8481,0;4.933,2.3481,0;4.567,3.7141,0;5.433,3.2141,0;5.067,4.5801,0;5.933,4.0801,0;5.567,5.4462,0;6.433,4.9462,0;6.067,6.3122,0;6.933,5.8122,0;6.567,7.1782,0;7.433,6.6782,0;7.067,8.0442,0;7.933,7.5442,0;7.567,8.9103,0;8.433,8.4103,0;
Duplicates	ChEBI180359
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180359.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180359.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180359.sdf