CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36534 (11874)

Formula C₁₅H₂₆

MW 206.37

InChIKey JXBSHSBNOVLGHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

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 4.27

logP 5.4255

PSA 0

MR 72.797

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.93921

PM7_Total_Energy_ev -2193.68932

PM7_Electronic_Energy_ev -15537.62751

PM7_Dipole_Debye 1.09854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev 1.249

PM7_COSMO_Area_square_ang 289.99

PM7_COSMO_Volue_cubic_ang 329.03

PM7_Electron_Affinity_ev -1.249

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 10.244

PM7_Global_Hardness_ev 5.122

PM7_Global_Softness_ev 0.1952362358453729

PM7_Chemical_Potential_ev -3.873

PM7_Electronigativity_ev 3.873

PM7_Back_Donation_Energy_ev -1.2805

PM7_Electrophilicity_ev 1.4642843615775087

OPENEYE_Name (6~{E},10~{E})-2,6,10-trimethyldodeca-2,6,10-triene

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

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

InChI 1/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3

InChI_3D 1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+

AuxInfo 1/0/N:7,9,10,8,11,1,12,13,2,14,15,3,5,4,6/E:(2,3)/rA:41nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;d2;w3;s1;s4;s5;s5;s6;s2;s3;s4s13;s6s12;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;3.5,-6.0622,0;1,-3.4641,0;-.5,-.866,0;3,-6.9282,0;2,-3.4641,0;-.5,.866,0;-1.5,-.866,0;2,-6.9282,0;3.5,-7.7942,0;2.5,-2.5981,0;3,-5.1962,0;.5,-2.5981,0;0,-1.7321,0;2.5,-4.3301,0;.5,0,0;4,-6.0622,0;.75,-3.8971,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;2,-6.4282,0;2,-7.4282,0;1.5,-6.9282,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;2.567,-5.4462,0;3.433,-4.9462,0;.933,-2.3481,0;.067,-2.8481,0;-.433,-1.9821,0;.433,-1.4821,0;2.933,-4.0801,0;2.067,-4.5801,0;

Duplicates ChEBI36534;ChEBI42362

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36534.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36534.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36534.sdf

Formula	C₁₅H₂₆
MW	206.37
InChIKey	JXBSHSBNOVLGHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
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	4.27
logP	5.4255
PSA	0
MR	72.797
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.93921
PM7_Total_Energy_ev	-2193.68932
PM7_Electronic_Energy_ev	-15537.62751
PM7_Dipole_Debye	1.09854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	1.249
PM7_COSMO_Area_square_ang	289.99
PM7_COSMO_Volue_cubic_ang	329.03
PM7_Electron_Affinity_ev	-1.249
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	10.244
PM7_Global_Hardness_ev	5.122
PM7_Global_Softness_ev	0.1952362358453729
PM7_Chemical_Potential_ev	-3.873
PM7_Electronigativity_ev	3.873
PM7_Back_Donation_Energy_ev	-1.2805
PM7_Electrophilicity_ev	1.4642843615775087
OPENEYE_Name	(6~{E},10~{E})-2,6,10-trimethyldodeca-2,6,10-triene
SMILES	C(=C(C)CCC=C(C)CCC=C(C)C)C
Canonical_SMILES	C/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3
InChI_3D	1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+
AuxInfo	1/0/N:7,9,10,8,11,1,12,13,2,14,15,3,5,4,6/E:(2,3)/rA:41nCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;d2;w3;s1;s4;s5;s5;s6;s2;s3;s4s13;s6s12;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;3.5,-6.0622,0;1,-3.4641,0;-.5,-.866,0;3,-6.9282,0;2,-3.4641,0;-.5,.866,0;-1.5,-.866,0;2,-6.9282,0;3.5,-7.7942,0;2.5,-2.5981,0;3,-5.1962,0;.5,-2.5981,0;0,-1.7321,0;2.5,-4.3301,0;.5,0,0;4,-6.0622,0;.75,-3.8971,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;2,-6.4282,0;2,-7.4282,0;1.5,-6.9282,0;3.067,-8.0442,0;3.933,-7.5442,0;3.75,-8.2272,0;2.067,-2.3481,0;2.933,-2.8481,0;2.75,-2.1651,0;2.567,-5.4462,0;3.433,-4.9462,0;.933,-2.3481,0;.067,-2.8481,0;-.433,-1.9821,0;.433,-1.4821,0;2.933,-4.0801,0;2.067,-4.5801,0;
Duplicates	ChEBI36534;ChEBI42362
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36534.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36534.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36534.sdf