CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185029_s0 (99704)

Formula C₁₆H₃₄O

MW 242.44

InChIKey FVDRFBGMOWJEOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 14

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 6.8

logP 5.4584

PSA 20.23

MR 80.1878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.38446

PM7_Total_Energy_ev -2721.67958

PM7_Electronic_Energy_ev -18621.90903

PM7_Dipole_Debye 1.84336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.51

PM7_LUMO_Energy_ev 3.021

PM7_COSMO_Area_square_ang 365.24

PM7_COSMO_Volue_cubic_ang 376.91

PM7_Electron_Affinity_ev -3.021

PM7_Ionization_Energy_ev 10.51

PM7_Energy_Gap_ev 13.531

PM7_Global_Hardness_ev 6.7655

PM7_Global_Softness_ev 0.14780873549626783

PM7_Chemical_Potential_ev -3.7445

PM7_Electronigativity_ev 3.7445

PM7_Back_Donation_Energy_ev -1.691375

PM7_Electrophilicity_ev 1.036233851895647

OPENEYE_Name (2~{R})-hexadecan-2-ol

SMILES CCCCCCCCCCCCCCC(C)O

Canonical_SMILES CCCCCCCCCCCCCC[C@H](O)C

InChI 1/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3

InChI_3D 1S/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/rA:51cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s15;s16;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;s14;s15;s15;s16;s17;/rC:;7,8,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;1,8,0;2,8,0;3,8,0;4,8,0;5,8,0;6,8,0;6,7,0;.5,0,0;0,-.5,0;-.5,0,0;7,8.5,0;7,7.5,0;7.5,8,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;-.5,8,0;1,8.5,0;1,7.5,0;2,8.5,0;2,7.5,0;3,8.5,0;3,7.5,0;4,8.5,0;4,7.5,0;5,8.5,0;5,7.5,0;6,8.5,0;6.433,6.75,0;

Duplicates ChEBI185029_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185029_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185029_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185029_s0.sdf

Formula	C₁₆H₃₄O
MW	242.44
InChIKey	FVDRFBGMOWJEOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	14
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	6.8
logP	5.4584
PSA	20.23
MR	80.1878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.38446
PM7_Total_Energy_ev	-2721.67958
PM7_Electronic_Energy_ev	-18621.90903
PM7_Dipole_Debye	1.84336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.51
PM7_LUMO_Energy_ev	3.021
PM7_COSMO_Area_square_ang	365.24
PM7_COSMO_Volue_cubic_ang	376.91
PM7_Electron_Affinity_ev	-3.021
PM7_Ionization_Energy_ev	10.51
PM7_Energy_Gap_ev	13.531
PM7_Global_Hardness_ev	6.7655
PM7_Global_Softness_ev	0.14780873549626783
PM7_Chemical_Potential_ev	-3.7445
PM7_Electronigativity_ev	3.7445
PM7_Back_Donation_Energy_ev	-1.691375
PM7_Electrophilicity_ev	1.036233851895647
OPENEYE_Name	(2~{R})-hexadecan-2-ol
SMILES	CCCCCCCCCCCCCCC(C)O
Canonical_SMILES	CCCCCCCCCCCCCC[C@H](O)C
InChI	1/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3
InChI_3D	1S/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/rA:51cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2s15;s16;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;s14;s15;s15;s16;s17;/rC:;7,8,0;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;0,8,0;1,8,0;2,8,0;3,8,0;4,8,0;5,8,0;6,8,0;6,7,0;.5,0,0;0,-.5,0;-.5,0,0;7,8.5,0;7,7.5,0;7.5,8,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.5,5,0;.5,5,0;-.5,6,0;.5,6,0;-.5,7,0;.5,7,0;0,8.5,0;-.5,8,0;1,8.5,0;1,7.5,0;2,8.5,0;2,7.5,0;3,8.5,0;3,7.5,0;4,8.5,0;4,7.5,0;5,8.5,0;5,7.5,0;6,8.5,0;6.433,6.75,0;
Duplicates	ChEBI185029_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185029_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185029_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185029_s0.sdf