CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187446 (101868)

Formula C₁₆H₃₄O

MW 242.44

InChIKey JTZIYJDXBDDKLA-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 12

Unbranched_Chain 7

Chiral_Centers 3

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 6.32

logP 5.1702

PSA 20.23

MR 80.1878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.87836

PM7_Total_Energy_ev -2721.50223

PM7_Electronic_Energy_ev -20394.58344

PM7_Dipole_Debye 1.73798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.344

PM7_LUMO_Energy_ev 3.11

PM7_COSMO_Area_square_ang 349.1

PM7_COSMO_Volue_cubic_ang 378.04

PM7_Electron_Affinity_ev -3.11

PM7_Ionization_Energy_ev 10.344

PM7_Energy_Gap_ev 13.454

PM7_Global_Hardness_ev 6.727

PM7_Global_Softness_ev 0.1486546751895347

PM7_Chemical_Potential_ev -3.617

PM7_Electronigativity_ev 3.617

PM7_Back_Donation_Energy_ev -1.68175

PM7_Electrophilicity_ev 0.9724014419503494

OPENEYE_Name (2~{S},3~{S},7~{S})-3,7-dimethyltetradecan-2-ol

SMILES CCCCCCCC(C)CCCC(C)C(C)O

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

InChI 1/C16H34O/c1-5-6-7-8-9-11-14(2)12-10-13-15(3)16(4)17/h14-17H,5-13H2,1-4H3

InChI_3D 1S/C16H34O/c1-5-6-7-8-9-11-14(2)12-10-13-15(3)16(4)17/h14-17H,5-13H2,1-4H3/t14-,15-,16-/m0/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;s5;s6;s7;s8;;s9;s10;s10;s2s11s12;s3s13;s4s15;s16;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;5,1,0;9,3,0;11,2,0;0,1,0;0,2,0;1,2,0;2,2,0;3,2,0;7,2,0;4,2,0;6,2,0;8,2,0;5,2,0;9,2,0;10,2,0;10,1,0;.5,0,0;0,-.5,0;-.5,0,0;5.5,1,0;4.5,1,0;5,.5,0;9.5,3,0;8.5,3,0;9,3.5,0;11,2.5,0;11,1.5,0;11.5,2,0;-.5,1,0;.5,1,0;-.5,2,0;0,2.5,0;1,1.5,0;1,2.5,0;2,1.5,0;2,2.5,0;3,2.5,0;3,1.5,0;7,2.5,0;7,1.5,0;4,2.5,0;4,1.5,0;6,1.5,0;6,2.5,0;8,1.5,0;8,2.5,0;5,2.5,0;9,1.5,0;10,2.5,0;10.433,.75,0;

Duplicates ChEBI187446

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187446.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187446.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187446.sdf

Formula	C₁₆H₃₄O
MW	242.44
InChIKey	JTZIYJDXBDDKLA-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	12
Unbranched_Chain	7
Chiral_Centers	3
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	6.32
logP	5.1702
PSA	20.23
MR	80.1878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.87836
PM7_Total_Energy_ev	-2721.50223
PM7_Electronic_Energy_ev	-20394.58344
PM7_Dipole_Debye	1.73798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.344
PM7_LUMO_Energy_ev	3.11
PM7_COSMO_Area_square_ang	349.1
PM7_COSMO_Volue_cubic_ang	378.04
PM7_Electron_Affinity_ev	-3.11
PM7_Ionization_Energy_ev	10.344
PM7_Energy_Gap_ev	13.454
PM7_Global_Hardness_ev	6.727
PM7_Global_Softness_ev	0.1486546751895347
PM7_Chemical_Potential_ev	-3.617
PM7_Electronigativity_ev	3.617
PM7_Back_Donation_Energy_ev	-1.68175
PM7_Electrophilicity_ev	0.9724014419503494
OPENEYE_Name	(2~{S},3~{S},7~{S})-3,7-dimethyltetradecan-2-ol
SMILES	CCCCCCCC(C)CCCC(C)C(C)O
Canonical_SMILES	CCCCCCC[C@@H](CCC[C@@H]([C@@H](O)C)C)C
InChI	1/C16H34O/c1-5-6-7-8-9-11-14(2)12-10-13-15(3)16(4)17/h14-17H,5-13H2,1-4H3
InChI_3D	1S/C16H34O/c1-5-6-7-8-9-11-14(2)12-10-13-15(3)16(4)17/h14-17H,5-13H2,1-4H3/t14-,15-,16-/m0/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;s5;s6;s7;s8;;s9;s10;s10;s2s11s12;s3s13;s4s15;s16;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;/rC:;5,1,0;9,3,0;11,2,0;0,1,0;0,2,0;1,2,0;2,2,0;3,2,0;7,2,0;4,2,0;6,2,0;8,2,0;5,2,0;9,2,0;10,2,0;10,1,0;.5,0,0;0,-.5,0;-.5,0,0;5.5,1,0;4.5,1,0;5,.5,0;9.5,3,0;8.5,3,0;9,3.5,0;11,2.5,0;11,1.5,0;11.5,2,0;-.5,1,0;.5,1,0;-.5,2,0;0,2.5,0;1,1.5,0;1,2.5,0;2,1.5,0;2,2.5,0;3,2.5,0;3,1.5,0;7,2.5,0;7,1.5,0;4,2.5,0;4,1.5,0;6,1.5,0;6,2.5,0;8,1.5,0;8,2.5,0;5,2.5,0;9,1.5,0;10,2.5,0;10.433,.75,0;
Duplicates	ChEBI187446
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187446.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187446.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187446.sdf