CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188642 (102951)

Formula C₁₆H₂₆O

MW 234.38

InChIKey WNFXODBOMMSELY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 11

Chiral_Centers 0

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 5.17

logP 4.3422

PSA 20.23

MR 75.8328

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.36121

PM7_Total_Energy_ev -2612.44457

PM7_Electronic_Energy_ev -17027.39568

PM7_Dipole_Debye 1.64095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev 0.29

PM7_COSMO_Area_square_ang 328.78

PM7_COSMO_Volue_cubic_ang 340.75

PM7_Electron_Affinity_ev -0.29

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 9.765

PM7_Global_Hardness_ev 4.8825

PM7_Global_Softness_ev 0.2048131080389145

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -1.220625

PM7_Electrophilicity_ev 2.159862391193036

OPENEYE_Name 10-phenyldecan-1-ol

SMILES c1ccc(cc1)CCCCCCCCCCO

Canonical_SMILES OCCCCCCCCCCc1ccccc1

InChI 1/C16H26O/c17-15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14,17H,1-6,8,11-12,15H2

InChI_3D 1S/C16H26O/c17-15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14,17H,1-6,8,11-12,15H2

AuxInfo 1/0/N:11,12,10,13,9,14,1,8,2,3,15,7,4,5,16,6,17/E:(9,10)(13,14)/rA:43nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;0,8.0104,0;0,9.0104,0;0,10.0104,0;0,11.0104,0;0,12.0104,0;0,13.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;-.5,8.0104,0;.5,8.0104,0;-.5,9.0104,0;.5,9.0104,0;-.5,10.0104,0;.5,10.0104,0;-.5,11.0104,0;.5,11.0104,0;-.5,12.0104,0;.5,12.0104,0;-.433,13.2604,0;

Duplicates ChEBI188642

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188642.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188642.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188642.sdf

Formula	C₁₆H₂₆O
MW	234.38
InChIKey	WNFXODBOMMSELY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	11
Chiral_Centers	0
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	5.17
logP	4.3422
PSA	20.23
MR	75.8328
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.36121
PM7_Total_Energy_ev	-2612.44457
PM7_Electronic_Energy_ev	-17027.39568
PM7_Dipole_Debye	1.64095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	0.29
PM7_COSMO_Area_square_ang	328.78
PM7_COSMO_Volue_cubic_ang	340.75
PM7_Electron_Affinity_ev	-0.29
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	9.765
PM7_Global_Hardness_ev	4.8825
PM7_Global_Softness_ev	0.2048131080389145
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-1.220625
PM7_Electrophilicity_ev	2.159862391193036
OPENEYE_Name	10-phenyldecan-1-ol
SMILES	c1ccc(cc1)CCCCCCCCCCO
Canonical_SMILES	OCCCCCCCCCCc1ccccc1
InChI	1/C16H26O/c17-15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14,17H,1-6,8,11-12,15H2
InChI_3D	1S/C16H26O/c17-15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14,17H,1-6,8,11-12,15H2
AuxInfo	1/0/N:11,12,10,13,9,14,1,8,2,3,15,7,4,5,16,6,17/E:(9,10)(13,14)/rA:43nCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;0,8.0104,0;0,9.0104,0;0,10.0104,0;0,11.0104,0;0,12.0104,0;0,13.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;-.5,8.0104,0;.5,8.0104,0;-.5,9.0104,0;.5,9.0104,0;-.5,10.0104,0;.5,10.0104,0;-.5,11.0104,0;.5,11.0104,0;-.5,12.0104,0;.5,12.0104,0;-.433,13.2604,0;
Duplicates	ChEBI188642
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188642.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188642.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188642.sdf