CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10280 (4695)

Formula C₁₅H₂₄

MW 204.35

InChIKey CXENHBSYCFFKJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 5.2015

PSA 0

MR 72.323

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.04286

PM7_Total_Energy_ev -2165.77808

PM7_Electronic_Energy_ev -15399.17139

PM7_Dipole_Debye 0.48184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 273.68

PM7_COSMO_Volue_cubic_ang 323.33

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 9.202

PM7_Global_Hardness_ev 4.601

PM7_Global_Softness_ev 0.21734405564007825

PM7_Chemical_Potential_ev -4.285

PM7_Electronigativity_ev 4.285

PM7_Back_Donation_Energy_ev -1.15025

PM7_Electrophilicity_ev 1.9953515540099978

OPENEYE_Name (3~{E},6~{E})-3,7,11-trimethyldodeca-1,3,6,10-tetraene

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

Canonical_SMILES C=C/C(=C/C/C=C(/CCC=C(C)C)C)/C

InChI 1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3

InChI_3D 1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+

AuxInfo 1/0/N:1,11,12,9,10,2,14,13,5,3,15,4,8,6,7/E:(2,3)/rA:39nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s2w3;w4;d5;s6;s7;s8;s8;s3s4;s5;s7s14;s1;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1,0,0;2.5,.866,0;3.5,-.866,0;6,1.7321,0;1.5,.866,0;4.5,-.866,0;5.5,2.5981,0;1,1.7321,0;5,-1.7321,0;6,3.4641,0;4.5,2.5981,0;3,0,0;5.5,.866,0;5,0,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,1.299,0;3.25,-1.299,0;6.5,1.7321,0;1.433,1.9821,0;.567,1.4821,0;.75,2.1651,0;4.567,-1.9821,0;5.433,-1.4821,0;5.25,-2.1651,0;5.567,3.7141,0;6.25,3.8971,0;6.433,3.2141,0;4.5,3.0981,0;4.5,2.0981,0;4,2.5981,0;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 ChEBI10280;ChEBI39236;ChEBI39238;ChEBI39239;ChEBI39240

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10280.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10280.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10280.sdf

Formula	C₁₅H₂₄
MW	204.35
InChIKey	CXENHBSYCFFKJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	5.2015
PSA	0
MR	72.323
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.04286
PM7_Total_Energy_ev	-2165.77808
PM7_Electronic_Energy_ev	-15399.17139
PM7_Dipole_Debye	0.48184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	273.68
PM7_COSMO_Volue_cubic_ang	323.33
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	9.202
PM7_Global_Hardness_ev	4.601
PM7_Global_Softness_ev	0.21734405564007825
PM7_Chemical_Potential_ev	-4.285
PM7_Electronigativity_ev	4.285
PM7_Back_Donation_Energy_ev	-1.15025
PM7_Electrophilicity_ev	1.9953515540099978
OPENEYE_Name	(3~{E},6~{E})-3,7,11-trimethyldodeca-1,3,6,10-tetraene
SMILES	C=CC(=CCC=C(C)CCC=C(C)C)C
Canonical_SMILES	C=C/C(=C/C/C=C(/CCC=C(C)C)C)/C
InChI	1/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3
InChI_3D	1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+
AuxInfo	1/0/N:1,11,12,9,10,2,14,13,5,3,15,4,8,6,7/E:(2,3)/rA:39nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s2w3;w4;d5;s6;s7;s8;s8;s3s4;s5;s7s14;s1;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;1,0,0;2.5,.866,0;3.5,-.866,0;6,1.7321,0;1.5,.866,0;4.5,-.866,0;5.5,2.5981,0;1,1.7321,0;5,-1.7321,0;6,3.4641,0;4.5,2.5981,0;3,0,0;5.5,.866,0;5,0,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.75,1.299,0;3.25,-1.299,0;6.5,1.7321,0;1.433,1.9821,0;.567,1.4821,0;.75,2.1651,0;4.567,-1.9821,0;5.433,-1.4821,0;5.25,-2.1651,0;5.567,3.7141,0;6.25,3.8971,0;6.433,3.2141,0;4.5,3.0981,0;4.5,2.0981,0;4,2.5981,0;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	ChEBI10280;ChEBI39236;ChEBI39238;ChEBI39239;ChEBI39240
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10280.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10280.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10280.sdf