CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186820_s0 (101307)

Formula C₁₅H₂₆

MW 206.37

InChIKey GIBJEWOSWWYJSK-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 1

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 1

XLogP3 0

XLogP 5.29

logP 5.2814

PSA 0

MR 72.797

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.48521

PM7_Total_Energy_ev -2193.57858

PM7_Electronic_Energy_ev -15720.90872

PM7_Dipole_Debye 0.48772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev 0.449

PM7_COSMO_Area_square_ang 287.96

PM7_COSMO_Volue_cubic_ang 327.91

PM7_Electron_Affinity_ev -0.449

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 9.144

PM7_Global_Hardness_ev 4.572

PM7_Global_Softness_ev 0.21872265966754156

PM7_Chemical_Potential_ev -4.123

PM7_Electronigativity_ev 4.123

PM7_Back_Donation_Energy_ev -1.143

PM7_Electrophilicity_ev 1.859047353455818

OPENEYE_Name (2~{E},4~{E},7~{S})-3,7,11-trimethyldodeca-2,4,10-triene

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

Canonical_SMILES C/C=C(/C=C/C[C@H](CCC=C(C)C)C)C

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

InChI_3D 1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,8-10,15H,7,11-12H2,1-5H3/b10-8+,14-6+/t15-/m0/s1

AuxInfo 1/0/N:7,9,10,8,11,3,13,2,4,1,14,12,6,5,15/E:(2,3)/rA:41cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1w3;d4;s3;s5;s6;s6;;s2;s4;s13;s11s12s14;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.5,-.866,0;0,1.7321,0;2,-5.1962,0;-.5,.866,0;3,-5.1962,0;1,1.7321,0;-1.5,.866,0;3.5,-6.0622,0;3.5,-4.3301,0;1.366,-2.0981,0;0,-1.7321,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;1.75,-5.6292,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;3.067,-6.3122,0;3.933,-5.8122,0;3.75,-6.4952,0;3.933,-4.5801,0;3.067,-4.0801,0;3.75,-3.8971,0;1.616,-2.5311,0;1.116,-1.6651,0;1.799,-1.8481,0;-.433,-1.9821,0;.433,-1.4821,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.067,-2.8481,0;

Duplicates ChEBI186820_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186820_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186820_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186820_s0.sdf

Formula	C₁₅H₂₆
MW	206.37
InChIKey	GIBJEWOSWWYJSK-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	1
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	1
XLogP3	0
XLogP	5.29
logP	5.2814
PSA	0
MR	72.797
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.48521
PM7_Total_Energy_ev	-2193.57858
PM7_Electronic_Energy_ev	-15720.90872
PM7_Dipole_Debye	0.48772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	0.449
PM7_COSMO_Area_square_ang	287.96
PM7_COSMO_Volue_cubic_ang	327.91
PM7_Electron_Affinity_ev	-0.449
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	9.144
PM7_Global_Hardness_ev	4.572
PM7_Global_Softness_ev	0.21872265966754156
PM7_Chemical_Potential_ev	-4.123
PM7_Electronigativity_ev	4.123
PM7_Back_Donation_Energy_ev	-1.143
PM7_Electrophilicity_ev	1.859047353455818
OPENEYE_Name	(2~{E},4~{E},7~{S})-3,7,11-trimethyldodeca-2,4,10-triene
SMILES	C(=CCC(C)CCC=C(C)C)C(=CC)C
Canonical_SMILES	C/C=C(/C=C/C[C@H](CCC=C(C)C)C)C
InChI	1/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,8-10,15H,7,11-12H2,1-5H3
InChI_3D	1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,8-10,15H,7,11-12H2,1-5H3/b10-8+,14-6+/t15-/m0/s1
AuxInfo	1/0/N:7,9,10,8,11,3,13,2,4,1,14,12,6,5,15/E:(2,3)/rA:41cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1w3;d4;s3;s5;s6;s6;;s2;s4;s13;s11s12s14;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.5,-.866,0;0,1.7321,0;2,-5.1962,0;-.5,.866,0;3,-5.1962,0;1,1.7321,0;-1.5,.866,0;3.5,-6.0622,0;3.5,-4.3301,0;1.366,-2.0981,0;0,-1.7321,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,2.1651,0;1.75,-5.6292,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;3.067,-6.3122,0;3.933,-5.8122,0;3.75,-6.4952,0;3.933,-4.5801,0;3.067,-4.0801,0;3.75,-3.8971,0;1.616,-2.5311,0;1.116,-1.6651,0;1.799,-1.8481,0;-.433,-1.9821,0;.433,-1.4821,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.067,-2.8481,0;
Duplicates	ChEBI186820_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186820_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186820_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186820_s0.sdf