CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195244 (108405)

Formula C₁₆H₃₄O₂

MW 258.44

InChIKey GJBXIPOYHVMPQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 17

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 4.4324

PSA 40.46

MR 81.3496

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.89421

PM7_Total_Energy_ev -3016.64085

PM7_Electronic_Energy_ev -19972.33783

PM7_Dipole_Debye 0.00356

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.536

PM7_LUMO_Energy_ev 2.854

PM7_COSMO_Area_square_ang 379.49

PM7_COSMO_Volue_cubic_ang 387.21

PM7_Electron_Affinity_ev -2.854

PM7_Ionization_Energy_ev 10.536

PM7_Energy_Gap_ev 13.39

PM7_Global_Hardness_ev 6.695

PM7_Global_Softness_ev 0.14936519790888722

PM7_Chemical_Potential_ev -3.841

PM7_Electronigativity_ev 3.841

PM7_Back_Donation_Energy_ev -1.67375

PM7_Electrophilicity_ev 1.101813368185213

OPENEYE_Name hexadecane-1,16-diol

SMILES C(CCCCCCCCO)CCCCCCCO

Canonical_SMILES OCCCCCCCCCCCCCCCCO

InChI 1/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2

InChI_3D 1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:52nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s1;s2;s2;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;s15;s16;s16;s17;s18;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;-5,0,0;6,0,0;-6,0,0;7,0,0;-7,0,0;8,0,0;-8,0,0;9,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-5,-.5,0;-5,.5,0;6,.5,0;6,-.5,0;-6,-.5,0;-6,.5,0;7,.5,0;7,-.5,0;-7,-.5,0;-7,.5,0;8,.5,0;8,-.5,0;-8.25,-.433,0;9.25,.433,0;

Duplicates ChEBI195244

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195244.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195244.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195244.sdf

Formula	C₁₆H₃₄O₂
MW	258.44
InChIKey	GJBXIPOYHVMPQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	17
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	4.4324
PSA	40.46
MR	81.3496
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.89421
PM7_Total_Energy_ev	-3016.64085
PM7_Electronic_Energy_ev	-19972.33783
PM7_Dipole_Debye	0.00356
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.536
PM7_LUMO_Energy_ev	2.854
PM7_COSMO_Area_square_ang	379.49
PM7_COSMO_Volue_cubic_ang	387.21
PM7_Electron_Affinity_ev	-2.854
PM7_Ionization_Energy_ev	10.536
PM7_Energy_Gap_ev	13.39
PM7_Global_Hardness_ev	6.695
PM7_Global_Softness_ev	0.14936519790888722
PM7_Chemical_Potential_ev	-3.841
PM7_Electronigativity_ev	3.841
PM7_Back_Donation_Energy_ev	-1.67375
PM7_Electrophilicity_ev	1.101813368185213
OPENEYE_Name	hexadecane-1,16-diol
SMILES	C(CCCCCCCCO)CCCCCCCO
Canonical_SMILES	OCCCCCCCCCCCCCCCCO
InChI	1/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
InChI_3D	1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:52nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s1;s2;s2;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;s15;s16;s16;s17;s18;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4,0,0;5,0,0;-5,0,0;6,0,0;-6,0,0;7,0,0;-7,0,0;8,0,0;-8,0,0;9,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-5,-.5,0;-5,.5,0;6,.5,0;6,-.5,0;-6,-.5,0;-6,.5,0;7,.5,0;7,-.5,0;-7,-.5,0;-7,.5,0;8,.5,0;8,-.5,0;-8.25,-.433,0;9.25,.433,0;
Duplicates	ChEBI195244
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195244.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195244.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195244.sdf