CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187711 (102116)

Formula C₁₃H₂₀

MW 176.3

InChIKey RRPFGKUHEMWGSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 3

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 4.56

logP 4.4213

PSA 0

MR 62.709

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.41174

PM7_Total_Energy_ev -1866.23999

PM7_Electronic_Energy_ev -11673.53911

PM7_Dipole_Debye 0.84242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev 0.132

PM7_COSMO_Area_square_ang 258.28

PM7_COSMO_Volue_cubic_ang 272.46

PM7_Electron_Affinity_ev -0.132

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.713

PM7_Global_Hardness_ev 4.3565

PM7_Global_Softness_ev 0.2295420635831516

PM7_Chemical_Potential_ev -4.2245

PM7_Electronigativity_ev 4.2245

PM7_Back_Donation_Energy_ev -1.089125

PM7_Electrophilicity_ev 2.0482497704579363

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E})-3,5,7-trimethyldeca-2,4,6,8-tetraene

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

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

InChI 1/C13H20/c1-6-8-12(4)10-13(5)9-11(3)7-2/h6-10H,1-5H3

InChI_3D 1S/C13H20/c1-6-8-12(4)10-13(5)9-11(3)7-2/h6-10H,1-5H3/b8-6+,11-7+,12-10+,13-9+

AuxInfo 1/0/N:9,10,13,11,12,4,5,1,3,2,8,6,7/rA:33nCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;w1;;s1w2;s2w3;s3w5;s4;s5;s6;s7;s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;0,1.7321,0;1.5,2.5981,0;-.5,-.866,0;3,3.4641,0;-.5,.866,0;1,1.7321,0;2.5,2.5981,0;0,-1.7321,0;4,3.4641,0;-1.5,.866,0;1.5,.866,0;3,1.7321,0;.5,0,0;-.25,2.1651,0;1.25,3.0311,0;-1,-.866,0;2.75,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;4,2.9641,0;4,3.9641,0;4.5,3.4641,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;1.933,1.116,0;1.75,.433,0;1.067,.616,0;3.433,1.9821,0;2.567,1.4821,0;3.25,1.299,0;

Duplicates ChEBI187711

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187711.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187711.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187711.sdf

Formula	C₁₃H₂₀
MW	176.3
InChIKey	RRPFGKUHEMWGSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	3
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	4.56
logP	4.4213
PSA	0
MR	62.709
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.41174
PM7_Total_Energy_ev	-1866.23999
PM7_Electronic_Energy_ev	-11673.53911
PM7_Dipole_Debye	0.84242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	0.132
PM7_COSMO_Area_square_ang	258.28
PM7_COSMO_Volue_cubic_ang	272.46
PM7_Electron_Affinity_ev	-0.132
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.713
PM7_Global_Hardness_ev	4.3565
PM7_Global_Softness_ev	0.2295420635831516
PM7_Chemical_Potential_ev	-4.2245
PM7_Electronigativity_ev	4.2245
PM7_Back_Donation_Energy_ev	-1.089125
PM7_Electrophilicity_ev	2.0482497704579363
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-3,5,7-trimethyldeca-2,4,6,8-tetraene
SMILES	C(=CC)C(=CC(=CC(=CC)C)C)C
Canonical_SMILES	C/C=C/C(=C/C(=C/C(=C/C)/C)/C)/C
InChI	1/C13H20/c1-6-8-12(4)10-13(5)9-11(3)7-2/h6-10H,1-5H3
InChI_3D	1S/C13H20/c1-6-8-12(4)10-13(5)9-11(3)7-2/h6-10H,1-5H3/b8-6+,11-7+,12-10+,13-9+
AuxInfo	1/0/N:9,10,13,11,12,4,5,1,3,2,8,6,7/rA:33nCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;w1;;s1w2;s2w3;s3w5;s4;s5;s6;s7;s8;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;0,1.7321,0;1.5,2.5981,0;-.5,-.866,0;3,3.4641,0;-.5,.866,0;1,1.7321,0;2.5,2.5981,0;0,-1.7321,0;4,3.4641,0;-1.5,.866,0;1.5,.866,0;3,1.7321,0;.5,0,0;-.25,2.1651,0;1.25,3.0311,0;-1,-.866,0;2.75,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;4,2.9641,0;4,3.9641,0;4.5,3.4641,0;-1.5,.366,0;-2,.866,0;-1.5,1.366,0;1.933,1.116,0;1.75,.433,0;1.067,.616,0;3.433,1.9821,0;2.567,1.4821,0;3.25,1.299,0;
Duplicates	ChEBI187711
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187711.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187711.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187711.sdf