CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195412_s0 (108505)

Formula C₁₄H₃₀O

MW 214.39

InChIKey FFAQYGTZIMVBFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.81

logP 4.6782

PSA 20.23

MR 70.5738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.81598

PM7_Total_Energy_ev -2421.71912

PM7_Electronic_Energy_ev -16229.54809

PM7_Dipole_Debye 1.94072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.41

PM7_LUMO_Energy_ev 2.921

PM7_COSMO_Area_square_ang 322.39

PM7_COSMO_Volue_cubic_ang 329.14

PM7_Electron_Affinity_ev -2.921

PM7_Ionization_Energy_ev 10.41

PM7_Energy_Gap_ev 13.331

PM7_Global_Hardness_ev 6.6655

PM7_Global_Softness_ev 0.15002625459455404

PM7_Chemical_Potential_ev -3.7445

PM7_Electronigativity_ev 3.7445

PM7_Back_Donation_Energy_ev -1.666375

PM7_Electrophilicity_ev 1.0517800802640462

OPENEYE_Name (7~{R})-tetradecan-7-ol

SMILES CCCCCCCC(CCCCCC)O

Canonical_SMILES CCCCCCC[C@@H](CCCCCC)O

InChI 1/C14H30O/c1-3-5-7-9-11-13-14(15)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3

InChI_3D 1S/C14H30O/c1-3-5-7-9-11-13-14(15)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:45cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14;s1;s1;s1;s2;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;s15;/rC:;12,1,0;0,1,0;11,1,0;1,1,0;10,1,0;2,1,0;9,1,0;3,1,0;8,1,0;4,1,0;7,1,0;5,1,0;6,1,0;6,0,0;.5,0,0;0,-.5,0;-.5,0,0;12,1.5,0;12,.5,0;12.5,1,0;0,1.5,0;-.5,1,0;11,.5,0;11,1.5,0;1,1.5,0;1,.5,0;10,.5,0;10,1.5,0;2,1.5,0;2,.5,0;9,.5,0;9,1.5,0;3,1.5,0;3,.5,0;8,.5,0;8,1.5,0;4,1.5,0;4,.5,0;7,.5,0;7,1.5,0;5,1.5,0;5,.5,0;6,1.5,0;6.433,-.25,0;

Duplicates ChEBI195412_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195412_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195412_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195412_s0.sdf

Formula	C₁₄H₃₀O
MW	214.39
InChIKey	FFAQYGTZIMVBFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.81
logP	4.6782
PSA	20.23
MR	70.5738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.81598
PM7_Total_Energy_ev	-2421.71912
PM7_Electronic_Energy_ev	-16229.54809
PM7_Dipole_Debye	1.94072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.41
PM7_LUMO_Energy_ev	2.921
PM7_COSMO_Area_square_ang	322.39
PM7_COSMO_Volue_cubic_ang	329.14
PM7_Electron_Affinity_ev	-2.921
PM7_Ionization_Energy_ev	10.41
PM7_Energy_Gap_ev	13.331
PM7_Global_Hardness_ev	6.6655
PM7_Global_Softness_ev	0.15002625459455404
PM7_Chemical_Potential_ev	-3.7445
PM7_Electronigativity_ev	3.7445
PM7_Back_Donation_Energy_ev	-1.666375
PM7_Electrophilicity_ev	1.0517800802640462
OPENEYE_Name	(7~{R})-tetradecan-7-ol
SMILES	CCCCCCCC(CCCCCC)O
Canonical_SMILES	CCCCCCC[C@@H](CCCCCC)O
InChI	1/C14H30O/c1-3-5-7-9-11-13-14(15)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3
InChI_3D	1S/C14H30O/c1-3-5-7-9-11-13-14(15)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:45cCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14;s1;s1;s1;s2;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;s15;/rC:;12,1,0;0,1,0;11,1,0;1,1,0;10,1,0;2,1,0;9,1,0;3,1,0;8,1,0;4,1,0;7,1,0;5,1,0;6,1,0;6,0,0;.5,0,0;0,-.5,0;-.5,0,0;12,1.5,0;12,.5,0;12.5,1,0;0,1.5,0;-.5,1,0;11,.5,0;11,1.5,0;1,1.5,0;1,.5,0;10,.5,0;10,1.5,0;2,1.5,0;2,.5,0;9,.5,0;9,1.5,0;3,1.5,0;3,.5,0;8,.5,0;8,1.5,0;4,1.5,0;4,.5,0;7,.5,0;7,1.5,0;5,1.5,0;5,.5,0;6,1.5,0;6.433,-.25,0;
Duplicates	ChEBI195412_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195412_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195412_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195412_s0.sdf