CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179327 (95334)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey NTXGFKWLJFHGGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.0782

PSA 18.46

MR 70.634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.99941

PM7_Total_Energy_ev -2661.03079

PM7_Electronic_Energy_ev -18941.6891

PM7_Dipole_Debye 3.19991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev 0.994

PM7_COSMO_Area_square_ang 290.27

PM7_COSMO_Volue_cubic_ang 336.99

PM7_Electron_Affinity_ev -0.994

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 10.245

PM7_Global_Hardness_ev 5.1225

PM7_Global_Softness_ev 0.19521717911176184

PM7_Chemical_Potential_ev -4.1285

PM7_Electronigativity_ev 4.1285

PM7_Back_Donation_Energy_ev -1.280625

PM7_Electrophilicity_ev 1.6636908003904343

OPENEYE_Name (2~{E})-1,1-diethoxy-3,7-dimethyl-octa-2,6-diene

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

Canonical_SMILES CCOC(/C=C(/CCC=C(C)C)C)OCC

InChI 1/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3

InChI_3D 1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11+

AuxInfo 1/0/N:8,9,5,6,7,12,13,10,1,11,2,3,4,14,15,16/E:(1,2)(3,4)(6,7)(15,16)/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;;;s1;s4s10;s8;s9;s2;s12s14;s13s14;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;0,6.4641,0;3,3.4641,0;-.5,.866,0;-1,1.7321,0;0,5.4641,0;2,3.4641,0;0,3.4641,0;0,4.4641,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;.5,6.4641,0;-.5,6.4641,0;0,6.9641,0;3,2.9641,0;3,3.9641,0;3.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.5,5.4641,0;.5,5.4641,0;2,3.9641,0;2,2.9641,0;0,2.9641,0;

Duplicates ChEBI179327

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179327.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179327.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179327.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	NTXGFKWLJFHGGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.0782
PSA	18.46
MR	70.634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.99941
PM7_Total_Energy_ev	-2661.03079
PM7_Electronic_Energy_ev	-18941.6891
PM7_Dipole_Debye	3.19991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	0.994
PM7_COSMO_Area_square_ang	290.27
PM7_COSMO_Volue_cubic_ang	336.99
PM7_Electron_Affinity_ev	-0.994
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	10.245
PM7_Global_Hardness_ev	5.1225
PM7_Global_Softness_ev	0.19521717911176184
PM7_Chemical_Potential_ev	-4.1285
PM7_Electronigativity_ev	4.1285
PM7_Back_Donation_Energy_ev	-1.280625
PM7_Electrophilicity_ev	1.6636908003904343
OPENEYE_Name	(2~{E})-1,1-diethoxy-3,7-dimethyl-octa-2,6-diene
SMILES	C(=C(C)C)CCC(=CC(OCC)OCC)C
Canonical_SMILES	CCOC(/C=C(/CCC=C(C)C)C)OCC
InChI	1/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3
InChI_3D	1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11+
AuxInfo	1/0/N:8,9,5,6,7,12,13,10,1,11,2,3,4,14,15,16/E:(1,2)(3,4)(6,7)(15,16)/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s3;s3;s4;;;s1;s4s10;s8;s9;s2;s12s14;s13s14;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;-1,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;0,6.4641,0;3,3.4641,0;-.5,.866,0;-1,1.7321,0;0,5.4641,0;2,3.4641,0;0,3.4641,0;0,4.4641,0;1,3.4641,0;.5,0,0;-1.25,3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;.5,6.4641,0;-.5,6.4641,0;0,6.9641,0;3,2.9641,0;3,3.9641,0;3.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-.5,5.4641,0;.5,5.4641,0;2,3.9641,0;2,2.9641,0;0,2.9641,0;
Duplicates	ChEBI179327
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179327.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179327.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179327.sdf