CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180165 (96084)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey LSRIOUSPMIDHBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 17

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 6.39

logP 5.3588

PSA 26.3

MR 88.503

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.66422

PM7_Total_Energy_ev -3206.67157

PM7_Electronic_Energy_ev -21297.86807

PM7_Dipole_Debye 2.15005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 396.89

PM7_COSMO_Volue_cubic_ang 407.61

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.462

PM7_Global_Hardness_ev 4.231

PM7_Global_Softness_ev 0.2363507445048452

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -1.05775

PM7_Electrophilicity_ev 2.463762231151028

OPENEYE_Name [(11~{Z},13~{E})-hexadeca-11,13,15-trienyl] acetate

SMILES C=CC=CC=CCCCCCCCCCCOC(=O)C

Canonical_SMILES C=C/C=C/C=CCCCCCCCCCCOC(=O)C

InChI 1/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-7H,1,8-17H2,2H3

InChI_3D 1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-7H,1,8-17H2,2H3/b5-4+,7-6-

AuxInfo 1/0/N:1,8,2,3,4,5,6,9,10,11,12,13,14,15,16,17,18,7,19,20/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;;s7;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;d7;s7s18;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;s17;s17;s18;s18;/rC:;1,0,0;1.5,.866,0;1,1.7321,0;1.5,2.5981,0;1,3.4641,0;6,13.8564,0;6.5,14.7224,0;1.5,4.3301,0;2,5.1962,0;2.5,6.0622,0;3,6.9282,0;3.5,7.7942,0;4,8.6603,0;4.5,9.5263,0;5,10.3923,0;5.5,11.2583,0;6,12.1244,0;5,13.8564,0;6.5,12.9904,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2,.866,0;.5,1.7321,0;2,2.5981,0;.5,3.4641,0;6.067,14.9724,0;6.933,14.4724,0;6.75,15.1554,0;1.933,4.0801,0;1.067,4.5801,0;2.433,4.9462,0;1.567,5.4462,0;2.933,5.8122,0;2.067,6.3122,0;3.433,6.6782,0;2.567,7.1782,0;3.933,7.5442,0;3.067,8.0442,0;4.433,8.4103,0;3.567,8.9103,0;4.067,9.7763,0;4.933,9.2763,0;4.567,10.6423,0;5.433,10.1423,0;5.067,11.5083,0;5.933,11.0083,0;5.567,12.3744,0;6.433,11.8744,0;

Duplicates ChEBI180165

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180165.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180165.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180165.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	LSRIOUSPMIDHBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	17
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	6.39
logP	5.3588
PSA	26.3
MR	88.503
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.66422
PM7_Total_Energy_ev	-3206.67157
PM7_Electronic_Energy_ev	-21297.86807
PM7_Dipole_Debye	2.15005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	396.89
PM7_COSMO_Volue_cubic_ang	407.61
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.462
PM7_Global_Hardness_ev	4.231
PM7_Global_Softness_ev	0.2363507445048452
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-1.05775
PM7_Electrophilicity_ev	2.463762231151028
OPENEYE_Name	[(11~{Z},13~{E})-hexadeca-11,13,15-trienyl] acetate
SMILES	C=CC=CC=CCCCCCCCCCCOC(=O)C
Canonical_SMILES	C=C/C=C/C=CCCCCCCCCCCOC(=O)C
InChI	1/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-7H,1,8-17H2,2H3
InChI_3D	1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-7H,1,8-17H2,2H3/b5-4+,7-6-
AuxInfo	1/0/N:1,8,2,3,4,5,6,9,10,11,12,13,14,15,16,17,18,7,19,20/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;;s7;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;d7;s7s18;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;s17;s17;s18;s18;/rC:;1,0,0;1.5,.866,0;1,1.7321,0;1.5,2.5981,0;1,3.4641,0;6,13.8564,0;6.5,14.7224,0;1.5,4.3301,0;2,5.1962,0;2.5,6.0622,0;3,6.9282,0;3.5,7.7942,0;4,8.6603,0;4.5,9.5263,0;5,10.3923,0;5.5,11.2583,0;6,12.1244,0;5,13.8564,0;6.5,12.9904,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2,.866,0;.5,1.7321,0;2,2.5981,0;.5,3.4641,0;6.067,14.9724,0;6.933,14.4724,0;6.75,15.1554,0;1.933,4.0801,0;1.067,4.5801,0;2.433,4.9462,0;1.567,5.4462,0;2.933,5.8122,0;2.067,6.3122,0;3.433,6.6782,0;2.567,7.1782,0;3.933,7.5442,0;3.067,8.0442,0;4.433,8.4103,0;3.567,8.9103,0;4.067,9.7763,0;4.933,9.2763,0;4.567,10.6423,0;5.433,10.1423,0;5.067,11.5083,0;5.933,11.0083,0;5.567,12.3744,0;6.433,11.8744,0;
Duplicates	ChEBI180165
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180165.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180165.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180165.sdf