CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02871_s0 (3146)

Formula C₈H₁₆OS

MW 160.27

InChIKey QVVQIIIFHZDBDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.8109

PSA 36.28

MR 46.7335

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.02904

PM7_Total_Energy_ev -1671.08092

PM7_Electronic_Energy_ev -9137.13581

PM7_Dipole_Debye 4.74946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev 1.223

PM7_COSMO_Area_square_ang 206.62

PM7_COSMO_Volue_cubic_ang 213.03

PM7_Electron_Affinity_ev -1.223

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 9.83

PM7_Global_Hardness_ev 4.915

PM7_Global_Softness_ev 0.2034587995930824

PM7_Chemical_Potential_ev -3.692

PM7_Electronigativity_ev 3.692

PM7_Back_Donation_Energy_ev -1.22875

PM7_Electrophilicity_ev 1.3866596134282807

OPENEYE_Name (1~{S},3~{S})-3-butylthiolane 1-oxide

SMILES C1CS(=O)CC1CCCC

Canonical_SMILES CCCC[C@H]1CC[S@](=O)C1

InChI 1/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3

InChI_3D 1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10-/m0/s1

AuxInfo 1/0/N:5,7,8,6,1,2,3,4,9,10/rA:26cCCCCCCCCOSHHHHHHHHHHHHHHHH/rB:s1;;s1s3;;s4;s5;s6s7;;s2s3d9;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;5.6461,-.9951,0;2.7127,-.3666,0;4.6683,-.7856,0;3.6905,-.5761,0;.4993,2.5426,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;5.7508,-.5062,0;6.135,-1.0998,0;5.5414,-1.484,0;2.8174,.1223,0;2.6079,-.8555,0;4.5636,-1.2745,0;4.773,-.2967,0;3.7952,-.0872,0;3.5857,-1.065,0;

Duplicates DB02871_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02871_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02871_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02871_s0.sdf

Formula	C₈H₁₆OS
MW	160.27
InChIKey	QVVQIIIFHZDBDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.8109
PSA	36.28
MR	46.7335
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.02904
PM7_Total_Energy_ev	-1671.08092
PM7_Electronic_Energy_ev	-9137.13581
PM7_Dipole_Debye	4.74946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	1.223
PM7_COSMO_Area_square_ang	206.62
PM7_COSMO_Volue_cubic_ang	213.03
PM7_Electron_Affinity_ev	-1.223
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	9.83
PM7_Global_Hardness_ev	4.915
PM7_Global_Softness_ev	0.2034587995930824
PM7_Chemical_Potential_ev	-3.692
PM7_Electronigativity_ev	3.692
PM7_Back_Donation_Energy_ev	-1.22875
PM7_Electrophilicity_ev	1.3866596134282807
OPENEYE_Name	(1~{S},3~{S})-3-butylthiolane 1-oxide
SMILES	C1CS(=O)CC1CCCC
Canonical_SMILES	CCCC[C@H]1CC[S@](=O)C1
InChI	1/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3
InChI_3D	1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10-/m0/s1
AuxInfo	1/0/N:5,7,8,6,1,2,3,4,9,10/rA:26cCCCCCCCCOSHHHHHHHHHHHHHHHH/rB:s1;;s1s3;;s4;s5;s6s7;;s2s3d9;s1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;5.6461,-.9951,0;2.7127,-.3666,0;4.6683,-.7856,0;3.6905,-.5761,0;.4993,2.5426,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;5.7508,-.5062,0;6.135,-1.0998,0;5.5414,-1.484,0;2.8174,.1223,0;2.6079,-.8555,0;4.5636,-1.2745,0;4.773,-.2967,0;3.7952,-.0872,0;3.5857,-1.065,0;
Duplicates	DB02871_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02871_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02871_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02871_s0.sdf