CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183266_s0 (98090)

Formula C₁₆H₃₄O

MW 242.44

InChIKey XULHFMYCBKQGEE-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 8

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 6.52

logP 5.3159

PSA 20.23

MR 80.1878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.52985

PM7_Total_Energy_ev -2721.39294

PM7_Electronic_Energy_ev -19551.0719

PM7_Dipole_Debye 1.68452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.393

PM7_LUMO_Energy_ev 3.014

PM7_COSMO_Area_square_ang 358.37

PM7_COSMO_Volue_cubic_ang 373.75

PM7_Electron_Affinity_ev -3.014

PM7_Ionization_Energy_ev 10.393

PM7_Energy_Gap_ev 13.407

PM7_Global_Hardness_ev 6.7035

PM7_Global_Softness_ev 0.14917580368464234

PM7_Chemical_Potential_ev -3.6895

PM7_Electronigativity_ev 3.6895

PM7_Back_Donation_Energy_ev -1.675875

PM7_Electrophilicity_ev 1.0153211195644067

OPENEYE_Name (2~{R})-2-hexyldecan-1-ol

SMILES CCCCCCCCC(CCCCCC)CO

Canonical_SMILES CCCCCCCC[C@@H](CCCCCC)CO

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

InChI_3D 1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/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;s2;s3;s4;s5;s6;s7;s9;s8;s10;s11;s12;;s13s14s15;s15;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:;3,-1,0;0,1,0;3,0,0;0,2,0;3,1,0;0,3,0;3,2,0;0,4,0;0,5,0;3,3,0;1,5,0;3,4,0;2,5,0;4,5,0;3,5,0;5,5,0;.5,0,0;0,-.5,0;-.5,0,0;3.5,-1,0;2.5,-1,0;3,-1.5,0;-.5,1,0;.5,1,0;2.5,0,0;3.5,0,0;-.5,2,0;.5,2,0;2.5,1,0;3.5,1,0;-.5,3,0;.5,3,0;2.5,2,0;3.5,2,0;-.5,4,0;.5,4,0;0,5.5,0;-.5,5,0;2.5,3,0;3.5,3,0;1,5.5,0;1,4.5,0;2.5,4,0;3.5,4,0;2,5.5,0;2,4.5,0;4,5.5,0;4,4.5,0;3,5.5,0;5.25,5.433,0;

Duplicates ChEBI183266_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183266_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183266_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183266_s0.sdf

Formula	C₁₆H₃₄O
MW	242.44
InChIKey	XULHFMYCBKQGEE-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	8
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	6.52
logP	5.3159
PSA	20.23
MR	80.1878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.52985
PM7_Total_Energy_ev	-2721.39294
PM7_Electronic_Energy_ev	-19551.0719
PM7_Dipole_Debye	1.68452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.393
PM7_LUMO_Energy_ev	3.014
PM7_COSMO_Area_square_ang	358.37
PM7_COSMO_Volue_cubic_ang	373.75
PM7_Electron_Affinity_ev	-3.014
PM7_Ionization_Energy_ev	10.393
PM7_Energy_Gap_ev	13.407
PM7_Global_Hardness_ev	6.7035
PM7_Global_Softness_ev	0.14917580368464234
PM7_Chemical_Potential_ev	-3.6895
PM7_Electronigativity_ev	3.6895
PM7_Back_Donation_Energy_ev	-1.675875
PM7_Electrophilicity_ev	1.0153211195644067
OPENEYE_Name	(2~{R})-2-hexyldecan-1-ol
SMILES	CCCCCCCCC(CCCCCC)CO
Canonical_SMILES	CCCCCCCC[C@@H](CCCCCC)CO
InChI	1/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3
InChI_3D	1S/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/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;s2;s3;s4;s5;s6;s7;s9;s8;s10;s11;s12;;s13s14s15;s15;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:;3,-1,0;0,1,0;3,0,0;0,2,0;3,1,0;0,3,0;3,2,0;0,4,0;0,5,0;3,3,0;1,5,0;3,4,0;2,5,0;4,5,0;3,5,0;5,5,0;.5,0,0;0,-.5,0;-.5,0,0;3.5,-1,0;2.5,-1,0;3,-1.5,0;-.5,1,0;.5,1,0;2.5,0,0;3.5,0,0;-.5,2,0;.5,2,0;2.5,1,0;3.5,1,0;-.5,3,0;.5,3,0;2.5,2,0;3.5,2,0;-.5,4,0;.5,4,0;0,5.5,0;-.5,5,0;2.5,3,0;3.5,3,0;1,5.5,0;1,4.5,0;2.5,4,0;3.5,4,0;2,5.5,0;2,4.5,0;4,5.5,0;4,4.5,0;3,5.5,0;5.25,5.433,0;
Duplicates	ChEBI183266_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183266_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183266_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183266_s0.sdf