CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187636 (102048)

Formula C₁₄H₂₂

MW 190.33

InChIKey RKNOJTYEIYRWSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 4

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 4.97

logP 4.8114

PSA 0

MR 67.516

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.15544

PM7_Total_Energy_ev -2016.13738

PM7_Electronic_Energy_ev -13365.87711

PM7_Dipole_Debye 0.83977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.614

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 272.33

PM7_COSMO_Volue_cubic_ang 295.63

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 8.614

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -4.2215

PM7_Electronigativity_ev 4.2215

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 2.028578514513375

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

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

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

InChI 1/C14H22/c1-6-9-14(8-3)11-13(5)10-12(4)7-2/h6-7,9-11H,8H2,1-5H3

InChI_3D 1S/C14H22/c1-6-9-14(8-3)11-13(5)10-12(4)7-2/h6-7,9-11H,8H2,1-5H3/b9-6+,12-7+,13-10+,14-11+

AuxInfo 1/0/N:9,10,13,12,11,4,5,14,1,3,2,8,7,6/rA:36nCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;;s1w2;s2w3;s3w5;s4;s5;s7;s8;;s6s13;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/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;-1.5,-.866,0;4,3.4641,0;1.5,.866,0;3,1.7321,0;-2.5,.866,0;-1.5,.866,0;.5,0,0;-.25,2.1651,0;1.25,3.0311,0;-.25,-1.299,0;2.75,3.8971,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;4,2.9641,0;4,3.9641,0;4.5,3.4641,0;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;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;

Duplicates ChEBI187636

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187636.sdf

Formula	C₁₄H₂₂
MW	190.33
InChIKey	RKNOJTYEIYRWSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	4
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	4.97
logP	4.8114
PSA	0
MR	67.516
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.15544
PM7_Total_Energy_ev	-2016.13738
PM7_Electronic_Energy_ev	-13365.87711
PM7_Dipole_Debye	0.83977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.614
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	272.33
PM7_COSMO_Volue_cubic_ang	295.63
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	8.614
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-4.2215
PM7_Electronigativity_ev	4.2215
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	2.028578514513375
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E})-7-ethyl-3,5-dimethyl-deca-2,4,6,8-tetraene
SMILES	C(=CC)C(=CC(=CC(=CC)C)C)CC
Canonical_SMILES	C/C=C/C(=C/C(=C/C(=C/C)/C)/C)/CC
InChI	1/C14H22/c1-6-9-14(8-3)11-13(5)10-12(4)7-2/h6-7,9-11H,8H2,1-5H3
InChI_3D	1S/C14H22/c1-6-9-14(8-3)11-13(5)10-12(4)7-2/h6-7,9-11H,8H2,1-5H3/b9-6+,12-7+,13-10+,14-11+
AuxInfo	1/0/N:9,10,13,12,11,4,5,14,1,3,2,8,7,6/rA:36nCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;w1;;s1w2;s2w3;s3w5;s4;s5;s7;s8;;s6s13;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/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;-1.5,-.866,0;4,3.4641,0;1.5,.866,0;3,1.7321,0;-2.5,.866,0;-1.5,.866,0;.5,0,0;-.25,2.1651,0;1.25,3.0311,0;-.25,-1.299,0;2.75,3.8971,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;4,2.9641,0;4,3.9641,0;4.5,3.4641,0;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;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;
Duplicates	ChEBI187636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187636.sdf