CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186022 (100596)

Formula C₁₄H₂₈O

MW 212.37

InChIKey GSAAJQNJNPBBSX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 42

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 4.71

logP 4.4558

PSA 20.23

MR 70.0998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.70859

PM7_Total_Energy_ev -2393.84602

PM7_Electronic_Energy_ev -15378.24518

PM7_Dipole_Debye 1.69874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev 1.143

PM7_COSMO_Area_square_ang 319.51

PM7_COSMO_Volue_cubic_ang 325.69

PM7_Electron_Affinity_ev -1.143

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 10.801

PM7_Global_Hardness_ev 5.4005

PM7_Global_Softness_ev 0.18516803999629664

PM7_Chemical_Potential_ev -4.2575

PM7_Electronigativity_ev 4.2575

PM7_Back_Donation_Energy_ev -1.350125

PM7_Electrophilicity_ev 1.678206300342561

OPENEYE_Name (~{Z})-tetradec-9-en-1-ol

SMILES C(=CCCCCCCCCO)CCCC

Canonical_SMILES CCCC/C=CCCCCCCCCO

InChI 1/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,15H,2-4,7-14H2,1H3

InChI_3D 1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,15H,2-4,7-14H2,1H3/b6-5-

AuxInfo 1/0/N:3,6,7,4,1,2,5,8,9,10,11,12,13,14,15/rA:43nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4s6;s5;s8;s9;s10;s11;s12;s13;s14;s1;s2;s3;s3;s3;s4;s4;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;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.5,-8.6603,0;

Duplicates ChEBI186022

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186022.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186022.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186022.sdf

Formula	C₁₄H₂₈O
MW	212.37
InChIKey	GSAAJQNJNPBBSX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	42
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	4.71
logP	4.4558
PSA	20.23
MR	70.0998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.70859
PM7_Total_Energy_ev	-2393.84602
PM7_Electronic_Energy_ev	-15378.24518
PM7_Dipole_Debye	1.69874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	1.143
PM7_COSMO_Area_square_ang	319.51
PM7_COSMO_Volue_cubic_ang	325.69
PM7_Electron_Affinity_ev	-1.143
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	10.801
PM7_Global_Hardness_ev	5.4005
PM7_Global_Softness_ev	0.18516803999629664
PM7_Chemical_Potential_ev	-4.2575
PM7_Electronigativity_ev	4.2575
PM7_Back_Donation_Energy_ev	-1.350125
PM7_Electrophilicity_ev	1.678206300342561
OPENEYE_Name	(~{Z})-tetradec-9-en-1-ol
SMILES	C(=CCCCCCCCCO)CCCC
Canonical_SMILES	CCCC/C=CCCCCCCCCO
InChI	1/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,15H,2-4,7-14H2,1H3
InChI_3D	1S/C14H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h5-6,15H,2-4,7-14H2,1H3/b6-5-
AuxInfo	1/0/N:3,6,7,4,1,2,5,8,9,10,11,12,13,14,15/rA:43nCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4s6;s5;s8;s9;s10;s11;s12;s13;s14;s1;s2;s3;s3;s3;s4;s4;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;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;1,-3.4641,0;1.5,-4.3301,0;2,-5.1962,0;2.5,-6.0622,0;3,-6.9282,0;3.5,-7.7942,0;4,-8.6603,0;.5,0,0;-1,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;2.933,-5.8122,0;2.067,-6.3122,0;3.433,-6.6782,0;2.567,-7.1782,0;3.933,-7.5442,0;3.067,-8.0442,0;4.5,-8.6603,0;
Duplicates	ChEBI186022
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186022.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186022.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186022.sdf