CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187111 (101556)

Formula C₁₄H₂₄

MW 192.34

InChIKey WELYARNIAKLKDT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 5.38

logP 5.0354

PSA 0

MR 67.99

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.48165

PM7_Total_Energy_ev -2043.59391

PM7_Electronic_Energy_ev -13926.94318

PM7_Dipole_Debye 0.71603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev 0.255

PM7_COSMO_Area_square_ang 272.69

PM7_COSMO_Volue_cubic_ang 300.93

PM7_Electron_Affinity_ev -0.255

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 8.94

PM7_Global_Hardness_ev 4.47

PM7_Global_Softness_ev 0.22371364653243847

PM7_Chemical_Potential_ev -4.215

PM7_Electronigativity_ev 4.215

PM7_Back_Donation_Energy_ev -1.1175

PM7_Electrophilicity_ev 1.9872734899328859

OPENEYE_Name (3~{E},5~{E},7~{E})-5-ethyl-7-methyl-undeca-3,5,7-triene

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

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

InChI 1/C14H24/c1-5-8-10-13(4)12-14(7-3)11-9-6-2/h9-12H,5-8H2,1-4H3

InChI_3D 1S/C14H24/c1-5-8-10-13(4)12-14(7-3)11-9-6-2/h9-12H,5-8H2,1-4H3/b11-9+,13-10+,14-12+

AuxInfo 1/0/N:10,8,9,7,14,11,13,12,3,4,1,2,6,5/rA:38nCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;s1w2;s2w4;s6;;;;s3s8;s4;s5s9;s10s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;0,1.7321,0;-.5,-.866,0;1.5,2.5981,0;-.5,.866,0;1,1.7321,0;1.5,.866,0;.5,-2.5981,0;-2.5,.866,0;0,5.1962,0;0,-1.7321,0;1,3.4641,0;-1.5,.866,0;.5,4.3301,0;.5,0,0;-.25,2.1651,0;-1,-.866,0;2,2.5981,0;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;-.433,4.9462,0;.433,5.4462,0;-.25,5.6292,0;-.433,-1.9821,0;.433,-1.4821,0;.567,3.2141,0;1.433,3.7141,0;-1.5,1.366,0;-1.5,.366,0;.933,4.5801,0;.067,4.0801,0;

Duplicates ChEBI187111

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187111.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187111.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187111.sdf

Formula	C₁₄H₂₄
MW	192.34
InChIKey	WELYARNIAKLKDT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	5.38
logP	5.0354
PSA	0
MR	67.99
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.48165
PM7_Total_Energy_ev	-2043.59391
PM7_Electronic_Energy_ev	-13926.94318
PM7_Dipole_Debye	0.71603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	0.255
PM7_COSMO_Area_square_ang	272.69
PM7_COSMO_Volue_cubic_ang	300.93
PM7_Electron_Affinity_ev	-0.255
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	8.94
PM7_Global_Hardness_ev	4.47
PM7_Global_Softness_ev	0.22371364653243847
PM7_Chemical_Potential_ev	-4.215
PM7_Electronigativity_ev	4.215
PM7_Back_Donation_Energy_ev	-1.1175
PM7_Electrophilicity_ev	1.9872734899328859
OPENEYE_Name	(3~{E},5~{E},7~{E})-5-ethyl-7-methyl-undeca-3,5,7-triene
SMILES	C(=CCC)C(=CC(=CCCC)C)CC
Canonical_SMILES	CCC/C=C(/C=C(/C=C/CC)CC)C
InChI	1/C14H24/c1-5-8-10-13(4)12-14(7-3)11-9-6-2/h9-12H,5-8H2,1-4H3
InChI_3D	1S/C14H24/c1-5-8-10-13(4)12-14(7-3)11-9-6-2/h9-12H,5-8H2,1-4H3/b11-9+,13-10+,14-12+
AuxInfo	1/0/N:10,8,9,7,14,11,13,12,3,4,1,2,6,5/rA:38nCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;;s1w2;s2w4;s6;;;;s3s8;s4;s5s9;s10s12;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;0,1.7321,0;-.5,-.866,0;1.5,2.5981,0;-.5,.866,0;1,1.7321,0;1.5,.866,0;.5,-2.5981,0;-2.5,.866,0;0,5.1962,0;0,-1.7321,0;1,3.4641,0;-1.5,.866,0;.5,4.3301,0;.5,0,0;-.25,2.1651,0;-1,-.866,0;2,2.5981,0;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;-.433,4.9462,0;.433,5.4462,0;-.25,5.6292,0;-.433,-1.9821,0;.433,-1.4821,0;.567,3.2141,0;1.433,3.7141,0;-1.5,1.366,0;-1.5,.366,0;.933,4.5801,0;.067,4.0801,0;
Duplicates	ChEBI187111
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187111.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187111.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187111.sdf