CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179329 (95335)

Formula C₁₄H₂₆O₂

MW 226.36

InChIKey KCPFRJBAXWUXIG-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 10

Unbranched_Chain 7

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 3.4

logP 4.0782

PSA 18.46

MR 70.634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.11035

PM7_Total_Energy_ev -2660.63626

PM7_Electronic_Energy_ev -18301.32627

PM7_Dipole_Debye 2.17743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev 1.316

PM7_COSMO_Area_square_ang 306.44

PM7_COSMO_Volue_cubic_ang 341.98

PM7_Electron_Affinity_ev -1.316

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 10.741

PM7_Global_Hardness_ev 5.3705

PM7_Global_Softness_ev 0.18620240201098595

PM7_Chemical_Potential_ev -4.0545

PM7_Electronigativity_ev 4.0545

PM7_Back_Donation_Energy_ev -1.342625

PM7_Electrophilicity_ev 1.530487873568569

OPENEYE_Name (~{Z})-1-[1-[(~{Z})-hex-3-enoxy]ethoxy]hex-3-ene

SMILES C(=CCCOC(C)OCCC=CCC)CC

Canonical_SMILES CC/C=CCCO[C@H](OCC/C=CCC)C

InChI 1/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3

InChI_3D 1S/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3/b8-6-,9-7-

AuxInfo 1/0/N:5,6,7,8,9,1,2,3,4,10,11,12,13,14,15,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s5;s2s6;s3;s4;s10;s11;s7;s12s14;s13s14;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;3,-8.6603,0;-.5,-.866,0;3.5,-7.7942,0;-1,1.7321,0;4,-10.3923,0;.634,-4.8301,0;-.5,.866,0;3.5,-9.5263,0;0,-1.7321,0;3,-6.9282,0;.5,-2.5981,0;2.5,-6.0622,0;1.5,-4.3301,0;1,-3.4641,0;2,-5.1962,0;.5,0,0;2.5,-8.6603,0;-1,-.866,0;4,-7.7942,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;4.433,-10.1423,0;3.567,-10.6423,0;4.25,-10.8253,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;-.067,1.116,0;-.933,.616,0;3.933,-9.2763,0;3.067,-9.7763,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;

Duplicates ChEBI179329

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179329.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179329.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179329.sdf

Formula	C₁₄H₂₆O₂
MW	226.36
InChIKey	KCPFRJBAXWUXIG-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	10
Unbranched_Chain	7
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	3.4
logP	4.0782
PSA	18.46
MR	70.634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.11035
PM7_Total_Energy_ev	-2660.63626
PM7_Electronic_Energy_ev	-18301.32627
PM7_Dipole_Debye	2.17743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	1.316
PM7_COSMO_Area_square_ang	306.44
PM7_COSMO_Volue_cubic_ang	341.98
PM7_Electron_Affinity_ev	-1.316
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	10.741
PM7_Global_Hardness_ev	5.3705
PM7_Global_Softness_ev	0.18620240201098595
PM7_Chemical_Potential_ev	-4.0545
PM7_Electronigativity_ev	4.0545
PM7_Back_Donation_Energy_ev	-1.342625
PM7_Electrophilicity_ev	1.530487873568569
OPENEYE_Name	(~{Z})-1-[1-[(~{Z})-hex-3-enoxy]ethoxy]hex-3-ene
SMILES	C(=CCCOC(C)OCCC=CCC)CC
Canonical_SMILES	CC/C=CCCO[C@H](OCC/C=CCC)C
InChI	1/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3
InChI_3D	1S/C14H26O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h6-9,14H,4-5,10-13H2,1-3H3/b8-6-,9-7-
AuxInfo	1/0/N:5,6,7,8,9,1,2,3,4,10,11,12,13,14,15,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:42nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s5;s2s6;s3;s4;s10;s11;s7;s12s14;s13s14;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:;3,-8.6603,0;-.5,-.866,0;3.5,-7.7942,0;-1,1.7321,0;4,-10.3923,0;.634,-4.8301,0;-.5,.866,0;3.5,-9.5263,0;0,-1.7321,0;3,-6.9282,0;.5,-2.5981,0;2.5,-6.0622,0;1.5,-4.3301,0;1,-3.4641,0;2,-5.1962,0;.5,0,0;2.5,-8.6603,0;-1,-.866,0;4,-7.7942,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;4.433,-10.1423,0;3.567,-10.6423,0;4.25,-10.8253,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;-.067,1.116,0;-.933,.616,0;3.933,-9.2763,0;3.067,-9.7763,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;
Duplicates	ChEBI179329
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179329.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179329.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179329.sdf