CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187309 (101740)

Formula C₁₂H₂₀

MW 164.29

InChIKey CCGOFOHHWSKWIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 4

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 4.42

logP 4.2552

PSA 0

MR 58.376

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.5762

PM7_Total_Energy_ev -1743.71702

PM7_Electronic_Energy_ev -10780.80699

PM7_Dipole_Debye 0.64531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev 0.256

PM7_COSMO_Area_square_ang 244.89

PM7_COSMO_Volue_cubic_ang 254.02

PM7_Electron_Affinity_ev -0.256

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.957

PM7_Global_Hardness_ev 4.4785

PM7_Global_Softness_ev 0.22328904767221167

PM7_Chemical_Potential_ev -4.2225

PM7_Electronigativity_ev 4.2225

PM7_Back_Donation_Energy_ev -1.119625

PM7_Electrophilicity_ev 1.990566735514123

OPENEYE_Name (2~{E},4~{E},6~{E})-5-ethyl-3-methyl-nona-2,4,6-triene

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

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

InChI 1/C12H20/c1-5-8-9-12(7-3)10-11(4)6-2/h6,8-10H,5,7H2,1-4H3

InChI_3D 1S/C12H20/c1-5-8-9-12(7-3)10-11(4)6-2/h6,8-10H,5,7H2,1-4H3/b9-8+,11-6+,12-10+

AuxInfo 1/0/N:9,7,10,8,11,4,12,3,1,2,6,5/rA:32nCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;w1;;s1w2;s2w4;s4;s6;;;s3s9;s5s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;0,1.7321,0;-.5,-.866,0;1.5,2.5981,0;-.5,.866,0;1,1.7321,0;2.5,2.5981,0;1.5,.866,0;.5,-2.5981,0;-2.5,.866,0;0,-1.7321,0;-1.5,.866,0;.5,0,0;-.25,2.1651,0;-1,-.866,0;1.25,3.0311,0;2.5,2.0981,0;2.5,3.0981,0;3,2.5981,0;1.933,1.116,0;1.75,.433,0;1.067,.616,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.433,-1.9821,0;.433,-1.4821,0;-1.5,1.366,0;-1.5,.366,0;

Duplicates ChEBI187309

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187309.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187309.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187309.sdf

Formula	C₁₂H₂₀
MW	164.29
InChIKey	CCGOFOHHWSKWIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	4
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	4.42
logP	4.2552
PSA	0
MR	58.376
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.5762
PM7_Total_Energy_ev	-1743.71702
PM7_Electronic_Energy_ev	-10780.80699
PM7_Dipole_Debye	0.64531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	0.256
PM7_COSMO_Area_square_ang	244.89
PM7_COSMO_Volue_cubic_ang	254.02
PM7_Electron_Affinity_ev	-0.256
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.957
PM7_Global_Hardness_ev	4.4785
PM7_Global_Softness_ev	0.22328904767221167
PM7_Chemical_Potential_ev	-4.2225
PM7_Electronigativity_ev	4.2225
PM7_Back_Donation_Energy_ev	-1.119625
PM7_Electrophilicity_ev	1.990566735514123
OPENEYE_Name	(2~{E},4~{E},6~{E})-5-ethyl-3-methyl-nona-2,4,6-triene
SMILES	C(=CCC)C(=CC(=CC)C)CC
Canonical_SMILES	CC/C=C/C(=C/C(=C/C)/C)/CC
InChI	1/C12H20/c1-5-8-9-12(7-3)10-11(4)6-2/h6,8-10H,5,7H2,1-4H3
InChI_3D	1S/C12H20/c1-5-8-9-12(7-3)10-11(4)6-2/h6,8-10H,5,7H2,1-4H3/b9-8+,11-6+,12-10+
AuxInfo	1/0/N:9,7,10,8,11,4,12,3,1,2,6,5/rA:32nCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;w1;;s1w2;s2w4;s4;s6;;;s3s9;s5s10;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;0,1.7321,0;-.5,-.866,0;1.5,2.5981,0;-.5,.866,0;1,1.7321,0;2.5,2.5981,0;1.5,.866,0;.5,-2.5981,0;-2.5,.866,0;0,-1.7321,0;-1.5,.866,0;.5,0,0;-.25,2.1651,0;-1,-.866,0;1.25,3.0311,0;2.5,2.0981,0;2.5,3.0981,0;3,2.5981,0;1.933,1.116,0;1.75,.433,0;1.067,.616,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-.433,-1.9821,0;.433,-1.4821,0;-1.5,1.366,0;-1.5,.366,0;
Duplicates	ChEBI187309
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187309.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187309.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187309.sdf