CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10332 (4709)

Formula C₁₅H₂₂O

MW 218.34

InChIKey PFSTYGCNVAVZBK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 3.31

logP 4.3805

PSA 17.07

MR 72.523

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.58736

PM7_Total_Energy_ev -2433.47275

PM7_Electronic_Energy_ev -15805.50931

PM7_Dipole_Debye 3.75603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 297.45

PM7_COSMO_Volue_cubic_ang 323.91

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 2.4456606498194944

OPENEYE_Name (2~{E},6~{E},9~{E})-2,6,10-trimethyldodeca-2,6,9,11-tetraenal

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

Canonical_SMILES C=C/C(=C/C/C=C(/CC/C=C(/C=O)C)C)/C

InChI 1/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3

InChI_3D 1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+

AuxInfo 1/0/N:1,10,12,11,2,13,14,3,5,15,4,6,7,9,8,16/rA:38nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2w3;w4s6;w5;s7;s8;s9;s3s5;s4;s9s14;d6;s1;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1,0,0;2.5,.866,0;6,1.7321,0;3.5,-.866,0;6,3.4641,0;1.5,.866,0;5.5,2.5981,0;4.5,-.866,0;1,1.7321,0;4.5,2.5981,0;5,-1.7321,0;3,0,0;5.5,.866,0;5,0,0;5.5,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,1.299,0;6.5,1.7321,0;3.25,-1.299,0;6.5,3.4641,0;1.433,1.9821,0;.567,1.4821,0;.75,2.1651,0;4.5,3.0981,0;4.5,2.0981,0;4,2.5981,0;4.567,-1.9821,0;5.433,-1.4821,0;5.25,-2.1651,0;2.567,-.25,0;3.433,.25,0;5.067,1.116,0;5.933,.616,0;5.433,-.25,0;4.567,.25,0;

Duplicates ChEBI10332

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10332.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	PFSTYGCNVAVZBK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	3.31
logP	4.3805
PSA	17.07
MR	72.523
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.58736
PM7_Total_Energy_ev	-2433.47275
PM7_Electronic_Energy_ev	-15805.50931
PM7_Dipole_Debye	3.75603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	297.45
PM7_COSMO_Volue_cubic_ang	323.91
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	2.4456606498194944
OPENEYE_Name	(2~{E},6~{E},9~{E})-2,6,10-trimethyldodeca-2,6,9,11-tetraenal
SMILES	C=CC(=CCC=C(C)CCC=C(C=O)C)C
Canonical_SMILES	C=C/C(=C/C/C=C(/CC/C=C(/C=O)C)C)/C
InChI	1/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3
InChI_3D	1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+
AuxInfo	1/0/N:1,10,12,11,2,13,14,3,5,15,4,6,7,9,8,16/rA:38nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s2w3;w4s6;w5;s7;s8;s9;s3s5;s4;s9s14;d6;s1;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1,0,0;2.5,.866,0;6,1.7321,0;3.5,-.866,0;6,3.4641,0;1.5,.866,0;5.5,2.5981,0;4.5,-.866,0;1,1.7321,0;4.5,2.5981,0;5,-1.7321,0;3,0,0;5.5,.866,0;5,0,0;5.5,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,1.299,0;6.5,1.7321,0;3.25,-1.299,0;6.5,3.4641,0;1.433,1.9821,0;.567,1.4821,0;.75,2.1651,0;4.5,3.0981,0;4.5,2.0981,0;4,2.5981,0;4.567,-1.9821,0;5.433,-1.4821,0;5.25,-2.1651,0;2.567,-.25,0;3.433,.25,0;5.067,1.116,0;5.933,.616,0;5.433,-.25,0;4.567,.25,0;
Duplicates	ChEBI10332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10332.sdf