CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179493 (95474)

Formula C₁₄H₂₆O

MW 210.36

InChIKey FNJYRTCQWWUNRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 4.2318

PSA 20.23

MR 69.6258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.50946

PM7_Total_Energy_ev -2366.06944

PM7_Electronic_Energy_ev -14573.95861

PM7_Dipole_Debye 1.71878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev 0.155

PM7_COSMO_Area_square_ang 318.63

PM7_COSMO_Volue_cubic_ang 320.04

PM7_Electron_Affinity_ev -0.155

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 9.383

PM7_Global_Hardness_ev 4.6915

PM7_Global_Softness_ev 0.2131514441010338

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -1.172875

PM7_Electrophilicity_ev 2.1933104817222637

OPENEYE_Name (11~{E})-tetradeca-11,13-dien-1-ol

SMILES C=CC=CCCCCCCCCCCO

Canonical_SMILES OCCCCCCCCCC/C=C/C=C

InChI 1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-4,15H,1,5-14H2

InChI_3D 1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-4,15H,1,5-14H2/b4-3+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;3.5,2.5981,0;4,3.4641,0;4.5,4.3301,0;5,5.1962,0;5.5,6.0622,0;6,6.9282,0;6.5,7.7942,0;7,8.6603,0;7.5,9.5263,0;8,10.3923,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;2.567,1.9821,0;3.433,1.4821,0;3.067,2.8481,0;3.933,2.3481,0;3.567,3.7141,0;4.433,3.2141,0;4.067,4.5801,0;4.933,4.0801,0;4.567,5.4462,0;5.433,4.9462,0;5.067,6.3122,0;5.933,5.8122,0;5.567,7.1782,0;6.433,6.6782,0;6.067,8.0442,0;6.933,7.5442,0;6.567,8.9103,0;7.433,8.4103,0;7.067,9.7763,0;7.933,9.2763,0;7.75,10.8253,0;

Duplicates ChEBI179493

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179493.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179493.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179493.sdf

Formula	C₁₄H₂₆O
MW	210.36
InChIKey	FNJYRTCQWWUNRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	4.2318
PSA	20.23
MR	69.6258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.50946
PM7_Total_Energy_ev	-2366.06944
PM7_Electronic_Energy_ev	-14573.95861
PM7_Dipole_Debye	1.71878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	0.155
PM7_COSMO_Area_square_ang	318.63
PM7_COSMO_Volue_cubic_ang	320.04
PM7_Electron_Affinity_ev	-0.155
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	9.383
PM7_Global_Hardness_ev	4.6915
PM7_Global_Softness_ev	0.2131514441010338
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-1.172875
PM7_Electrophilicity_ev	2.1933104817222637
OPENEYE_Name	(11~{E})-tetradeca-11,13-dien-1-ol
SMILES	C=CC=CCCCCCCCCCCO
Canonical_SMILES	OCCCCCCCCCC/C=C/C=C
InChI	1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-4,15H,1,5-14H2
InChI_3D	1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-4,15H,1,5-14H2/b4-3+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;3.5,2.5981,0;4,3.4641,0;4.5,4.3301,0;5,5.1962,0;5.5,6.0622,0;6,6.9282,0;6.5,7.7942,0;7,8.6603,0;7.5,9.5263,0;8,10.3923,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;2.567,1.9821,0;3.433,1.4821,0;3.067,2.8481,0;3.933,2.3481,0;3.567,3.7141,0;4.433,3.2141,0;4.067,4.5801,0;4.933,4.0801,0;4.567,5.4462,0;5.433,4.9462,0;5.067,6.3122,0;5.933,5.8122,0;5.567,7.1782,0;6.433,6.6782,0;6.067,8.0442,0;6.933,7.5442,0;6.567,8.9103,0;7.433,8.4103,0;7.067,9.7763,0;7.933,9.2763,0;7.75,10.8253,0;
Duplicates	ChEBI179493
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179493.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179493.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179493.sdf