CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109796 (10553)

Formula C₁₂H₁₈OS

MW 210.33

InChIKey QUBILGABLBGKPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 3.5556

PSA 48.03

MR 64.898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.72049

PM7_Total_Energy_ev -2189.0434

PM7_Electronic_Energy_ev -12887.77347

PM7_Dipole_Debye 0.87219

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 274.66

PM7_COSMO_Volue_cubic_ang 279.53

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.6175

PM7_Electronigativity_ev 4.6175

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 2.4841321507631364

OPENEYE_Name 6-phenoxyhexane-1-thiol

SMILES c1ccc(cc1)OCCCCCCS

Canonical_SMILES SCCCCCCOc1ccccc1

InChI 1/C12H18OS/c14-11-7-2-1-6-10-13-12-8-4-3-5-9-12/h3-5,8-9,14H,1-2,6-7,10-11H2

InChI_3D 1S/C12H18OS/c14-11-7-2-1-6-10-13-12-8-4-3-5-9-12/h3-5,8-9,14H,1-2,6-7,10-11H2

AuxInfo 1/0/N:7,8,1,2,3,9,10,4,5,11,12,6,13,14/E:(4,5)(8,9)/rA:32nCCCCCCCCCCCCOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10;s6s11;s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,4.5104,0;-3.4641,5.0104,0;-1.7321,4.0104,0;-4.3301,5.5104,0;-.866,3.5104,0;-5.1962,6.0104,0;0,3.0104,0;-6.0622,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-6.4952,6.2604,0;

Duplicates CHEMBL109796

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109796.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109796.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109796.sdf

Formula	C₁₂H₁₈OS
MW	210.33
InChIKey	QUBILGABLBGKPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	3.5556
PSA	48.03
MR	64.898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.72049
PM7_Total_Energy_ev	-2189.0434
PM7_Electronic_Energy_ev	-12887.77347
PM7_Dipole_Debye	0.87219
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	274.66
PM7_COSMO_Volue_cubic_ang	279.53
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.6175
PM7_Electronigativity_ev	4.6175
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	2.4841321507631364
OPENEYE_Name	6-phenoxyhexane-1-thiol
SMILES	c1ccc(cc1)OCCCCCCS
Canonical_SMILES	SCCCCCCOc1ccccc1
InChI	1/C12H18OS/c14-11-7-2-1-6-10-13-12-8-4-3-5-9-12/h3-5,8-9,14H,1-2,6-7,10-11H2
InChI_3D	1S/C12H18OS/c14-11-7-2-1-6-10-13-12-8-4-3-5-9-12/h3-5,8-9,14H,1-2,6-7,10-11H2
AuxInfo	1/0/N:7,8,1,2,3,9,10,4,5,11,12,6,13,14/E:(4,5)(8,9)/rA:32nCCCCCCCCCCCCOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10;s6s11;s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5981,4.5104,0;-3.4641,5.0104,0;-1.7321,4.0104,0;-4.3301,5.5104,0;-.866,3.5104,0;-5.1962,6.0104,0;0,3.0104,0;-6.0622,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-6.4952,6.2604,0;
Duplicates	CHEMBL109796
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109796.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109796.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109796.sdf