CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02895_t0 (3172)

Formula C₆H₁₀OS₂

MW 162.26

InChIKey HSVQDVSVQIMRSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 2.2303

PSA 75.08

MR 46.2145

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.06429

PM7_Total_Energy_ev -1519.36555

PM7_Electronic_Energy_ev -6885.55496

PM7_Dipole_Debye 5.60677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 204.33

PM7_COSMO_Volue_cubic_ang 201.5

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 2.4536253983819565

OPENEYE_Name (~{E})-3-[(~{R})-allylsulfinyl]prop-1-ene-1-thiol

SMILES C=CCS(=O)CC=CS

Canonical_SMILES C=CC[S@@](=O)C/C=C/S

InChI 1/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2

InChI_3D 1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:19cCCCCCCOSSHHHHHHHHHH/rB:d1;;w3;s2;s3;;s4;s5s6d7;s1;s1;s2;s3;s4;s5;s5;s6;s6;s8;/rC:;1,0,0;1,3.4641,0;1.5,4.3301,0;1.5,.866,0;1.5,2.5981,0;3,1.7321,0;1,5.1962,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.5,3.4641,0;2,4.3301,0;1.067,1.116,0;1.933,.616,0;1.933,2.8481,0;1.067,2.3481,0;1.25,5.6292,0;

Duplicates DB02895_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02895_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02895_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02895_t0.sdf

Formula	C₆H₁₀OS₂
MW	162.26
InChIKey	HSVQDVSVQIMRSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	2.2303
PSA	75.08
MR	46.2145
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.06429
PM7_Total_Energy_ev	-1519.36555
PM7_Electronic_Energy_ev	-6885.55496
PM7_Dipole_Debye	5.60677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	204.33
PM7_COSMO_Volue_cubic_ang	201.5
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	2.4536253983819565
OPENEYE_Name	(~{E})-3-[(~{R})-allylsulfinyl]prop-1-ene-1-thiol
SMILES	C=CCS(=O)CC=CS
Canonical_SMILES	C=CC[S@@](=O)C/C=C/S
InChI	1/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2
InChI_3D	1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:19cCCCCCCOSSHHHHHHHHHH/rB:d1;;w3;s2;s3;;s4;s5s6d7;s1;s1;s2;s3;s4;s5;s5;s6;s6;s8;/rC:;1,0,0;1,3.4641,0;1.5,4.3301,0;1.5,.866,0;1.5,2.5981,0;3,1.7321,0;1,5.1962,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;.5,3.4641,0;2,4.3301,0;1.067,1.116,0;1.933,.616,0;1.933,2.8481,0;1.067,2.3481,0;1.25,5.6292,0;
Duplicates	DB02895_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02895_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02895_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02895_t0.sdf