CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4364 (1715)

Formula C₁₇H₂₀O

MW 240.34

InChIKey HLHBDMWPPKHNDQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 3.8311

PSA 17.07

MR 78.935

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.96939

PM7_Total_Energy_ev -2649.42084

PM7_Electronic_Energy_ev -15823.44859

PM7_Dipole_Debye 3.79146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.119

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 348.43

PM7_COSMO_Volue_cubic_ang 350.04

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 10.119

PM7_Energy_Gap_ev 9.38

PM7_Global_Hardness_ev 4.69

PM7_Global_Softness_ev 0.21321961620469082

PM7_Chemical_Potential_ev -5.429

PM7_Electronigativity_ev 5.429

PM7_Back_Donation_Energy_ev -1.1725

PM7_Electrophilicity_ev 3.142221855010661

OPENEYE_Name (9~{Z})-heptadeca-1,9,16-trien-4,6-diyn-3-one

SMILES C(#CC(=O)C=C)C#CCC=CCCCCCC=C

Canonical_SMILES C=CCCCCC/C=CCC#CC#CC(=O)C=C

InChI 1/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2

InChI_3D 1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2/b11-10-

AuxInfo 1/0/N:6,5,8,7,13,15,17,16,14,10,9,12,4,2,1,3,11,18/rA:38nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;;d5;d6;;w9;s3s7;s4s9;s8;s10;s13;s14;s15s16;d11;s5;s5;s6;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;1,0,0;-1,0,0;2,0,0;-3.5,.866,0;11,1.7321,0;-2.5,.866,0;10.5,.866,0;4,0,0;4.5,.866,0;-2,0,0;3,0,0;9.5,.866,0;5.5,.866,0;8.5,.866,0;6.5,.866,0;7.5,.866,0;-2.5,-.866,0;-3.75,1.299,0;-3.75,.433,0;11.5,1.7321,0;10.75,2.1651,0;-2.25,1.299,0;10.75,.433,0;4.25,-.433,0;4.25,1.299,0;3,-.5,0;3,.5,0;9.5,1.366,0;9.5,.366,0;5.5,.366,0;5.5,1.366,0;8.5,1.366,0;8.5,.366,0;6.5,.366,0;6.5,1.366,0;7.5,1.366,0;7.5,.366,0;

Duplicates ChEBI4364

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4364.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4364.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4364.sdf

Formula	C₁₇H₂₀O
MW	240.34
InChIKey	HLHBDMWPPKHNDQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	3.8311
PSA	17.07
MR	78.935
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.96939
PM7_Total_Energy_ev	-2649.42084
PM7_Electronic_Energy_ev	-15823.44859
PM7_Dipole_Debye	3.79146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.119
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	348.43
PM7_COSMO_Volue_cubic_ang	350.04
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	10.119
PM7_Energy_Gap_ev	9.38
PM7_Global_Hardness_ev	4.69
PM7_Global_Softness_ev	0.21321961620469082
PM7_Chemical_Potential_ev	-5.429
PM7_Electronigativity_ev	5.429
PM7_Back_Donation_Energy_ev	-1.1725
PM7_Electrophilicity_ev	3.142221855010661
OPENEYE_Name	(9~{Z})-heptadeca-1,9,16-trien-4,6-diyn-3-one
SMILES	C(#CC(=O)C=C)C#CCC=CCCCCCC=C
Canonical_SMILES	C=CCCCCC/C=CCC#CC#CC(=O)C=C
InChI	1/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2
InChI_3D	1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2/b11-10-
AuxInfo	1/0/N:6,5,8,7,13,15,17,16,14,10,9,12,4,2,1,3,11,18/rA:38nCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;;d5;d6;;w9;s3s7;s4s9;s8;s10;s13;s14;s15s16;d11;s5;s5;s6;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;1,0,0;-1,0,0;2,0,0;-3.5,.866,0;11,1.7321,0;-2.5,.866,0;10.5,.866,0;4,0,0;4.5,.866,0;-2,0,0;3,0,0;9.5,.866,0;5.5,.866,0;8.5,.866,0;6.5,.866,0;7.5,.866,0;-2.5,-.866,0;-3.75,1.299,0;-3.75,.433,0;11.5,1.7321,0;10.75,2.1651,0;-2.25,1.299,0;10.75,.433,0;4.25,-.433,0;4.25,1.299,0;3,-.5,0;3,.5,0;9.5,1.366,0;9.5,.366,0;5.5,.366,0;5.5,1.366,0;8.5,1.366,0;8.5,.366,0;6.5,.366,0;6.5,1.366,0;7.5,1.366,0;7.5,.366,0;
Duplicates	ChEBI4364
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4364.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4364.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4364.sdf