CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179487 (95470)

Formula C₁₄H₂₆O

MW 210.36

InChIKey IHRPKOQVBCPMQH-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 11

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 4.19

logP 4.2318

PSA 20.23

MR 69.6258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.86836

PM7_Total_Energy_ev -2366.15006

PM7_Electronic_Energy_ev -14894.42035

PM7_Dipole_Debye 1.60706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev 1.022

PM7_COSMO_Area_square_ang 314.05

PM7_COSMO_Volue_cubic_ang 319.81

PM7_Electron_Affinity_ev -1.022

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 10.628

PM7_Global_Hardness_ev 5.314

PM7_Global_Softness_ev 0.1881821603312006

PM7_Chemical_Potential_ev -4.292

PM7_Electronigativity_ev 4.292

PM7_Back_Donation_Energy_ev -1.3285

PM7_Electrophilicity_ev 1.7332766277756868

OPENEYE_Name (9~{Z},12~{E})-tetradeca-9,12-dien-1-ol

SMILES C(=CCC=CCCCCCCCCO)C

Canonical_SMILES OCCCCCCCC/C=CC/C=C/C

InChI 1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-3,5-6,15H,4,7-14H2,1H3

InChI_3D 1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-3,5-6,15H,4,7-14H2,1H3/b3-2+,6-5-

AuxInfo 1/0/N:5,1,2,6,3,4,7,8,9,10,11,12,13,14,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-4.3301,0;1,-5.1962,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-7.7942,0;3,-8.6603,0;3.5,-9.5263,0;4,-10.3923,0;4.5,-11.2583,0;.5,0,0;-1,-.866,0;1,-2.5981,0;-.5,-3.4641,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-4.0801,0;.067,-4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;1.933,-5.8122,0;1.067,-6.3122,0;2.433,-6.6782,0;1.567,-7.1782,0;2.933,-7.5442,0;2.067,-8.0442,0;3.433,-8.4103,0;2.567,-8.9103,0;3.933,-9.2763,0;3.067,-9.7763,0;4.433,-10.1423,0;3.567,-10.6423,0;5,-11.2583,0;

Duplicates ChEBI179487;ChEBI179491

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179487.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179487.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179487.sdf

Formula	C₁₄H₂₆O
MW	210.36
InChIKey	IHRPKOQVBCPMQH-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	11
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	4.19
logP	4.2318
PSA	20.23
MR	69.6258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.86836
PM7_Total_Energy_ev	-2366.15006
PM7_Electronic_Energy_ev	-14894.42035
PM7_Dipole_Debye	1.60706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	1.022
PM7_COSMO_Area_square_ang	314.05
PM7_COSMO_Volue_cubic_ang	319.81
PM7_Electron_Affinity_ev	-1.022
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	10.628
PM7_Global_Hardness_ev	5.314
PM7_Global_Softness_ev	0.1881821603312006
PM7_Chemical_Potential_ev	-4.292
PM7_Electronigativity_ev	4.292
PM7_Back_Donation_Energy_ev	-1.3285
PM7_Electrophilicity_ev	1.7332766277756868
OPENEYE_Name	(9~{Z},12~{E})-tetradeca-9,12-dien-1-ol
SMILES	C(=CCC=CCCCCCCCCO)C
Canonical_SMILES	OCCCCCCCC/C=CC/C=C/C
InChI	1/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-3,5-6,15H,4,7-14H2,1H3
InChI_3D	1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-3,5-6,15H,4,7-14H2,1H3/b3-2+,6-5-
AuxInfo	1/0/N:5,1,2,6,3,4,7,8,9,10,11,12,13,14,15/rA:41nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-4.3301,0;1,-5.1962,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-7.7942,0;3,-8.6603,0;3.5,-9.5263,0;4,-10.3923,0;4.5,-11.2583,0;.5,0,0;-1,-.866,0;1,-2.5981,0;-.5,-3.4641,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-4.0801,0;.067,-4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;1.933,-5.8122,0;1.067,-6.3122,0;2.433,-6.6782,0;1.567,-7.1782,0;2.933,-7.5442,0;2.067,-8.0442,0;3.433,-8.4103,0;2.567,-8.9103,0;3.933,-9.2763,0;3.067,-9.7763,0;4.433,-10.1423,0;3.567,-10.6423,0;5,-11.2583,0;
Duplicates	ChEBI179487;ChEBI179491
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179487.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179487.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179487.sdf