CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08779 (8410)

Formula C₉H₁₀N₂OS₂

MW 226.31

InChIKey QWYGHJVEZLVLSU-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.4895

PSA 102.45

MR 59.6617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.97802

PM7_Total_Energy_ev -2260.77517

PM7_Electronic_Energy_ev -12870.50937

PM7_Dipole_Debye 1.47517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 241.08

PM7_COSMO_Volue_cubic_ang 252.06

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -4.394

PM7_Electronigativity_ev 4.394

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 2.4740179395181956

OPENEYE_Name 2-methylsulfanyl-5-(2-thienylmethyl)-1~{H}-imidazol-4-ol

SMILES c1cc(sc1)Cc2c(nc([nH]2)SC)O

Canonical_SMILES CSc1nc(c([nH]1)Cc1cccs1)O

InChI 1/C9H10N2OS2/c1-13-9-10-7(8(12)11-9)5-6-3-2-4-14-6/h2-4,12H,5H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H10N2OS2/c1-13-9-10-7(8(12)11-9)5-6-3-2-4-14-6/h2-4,12H,5H2,1H3,(H,10,11)

AuxInfo 1/1/N:8,1,2,3,9,5,4,6,7,11,10,12,14,13/F:m/rA:24nCCCCCCCCCNNOSSHHHHHHHHHH/rB:s1;d1;;d2;d4;;;s4s5;s6d7;s4s7;s6;s3s5;s7s8;s1;s2;s3;s8;s8;s8;s9;s9;s11;s12;/rC:-3.5243,.6163,0;-2.713,.0291,0;-3.2145,1.5671,0;;-1.9024,.6173,0;.3065,-.9519,0;1.6196,0,0;2.7803,1.2856,0;-.9512,.3087,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;-2.2141,1.5723,0;2.5711,.3078,0;-3.9997,.4616,0;-2.7127,-.4709,0;-3.5093,1.9709,0;2.2913,1.3902,0;3.2692,1.181,0;2.8849,1.7746,0;-1.1055,-.1669,0;-.7969,.7842,0;.8064,1.0907,0;-.0796,-2.2172,0;

Duplicates DB08779

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08779.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08779.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08779.sdf

Formula	C₉H₁₀N₂OS₂
MW	226.31
InChIKey	QWYGHJVEZLVLSU-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.4895
PSA	102.45
MR	59.6617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.97802
PM7_Total_Energy_ev	-2260.77517
PM7_Electronic_Energy_ev	-12870.50937
PM7_Dipole_Debye	1.47517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	241.08
PM7_COSMO_Volue_cubic_ang	252.06
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-4.394
PM7_Electronigativity_ev	4.394
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	2.4740179395181956
OPENEYE_Name	2-methylsulfanyl-5-(2-thienylmethyl)-1~{H}-imidazol-4-ol
SMILES	c1cc(sc1)Cc2c(nc([nH]2)SC)O
Canonical_SMILES	CSc1nc(c([nH]1)Cc1cccs1)O
InChI	1/C9H10N2OS2/c1-13-9-10-7(8(12)11-9)5-6-3-2-4-14-6/h2-4,12H,5H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H10N2OS2/c1-13-9-10-7(8(12)11-9)5-6-3-2-4-14-6/h2-4,12H,5H2,1H3,(H,10,11)
AuxInfo	1/1/N:8,1,2,3,9,5,4,6,7,11,10,12,14,13/F:m/rA:24nCCCCCCCCCNNOSSHHHHHHHHHH/rB:s1;d1;;d2;d4;;;s4s5;s6d7;s4s7;s6;s3s5;s7s8;s1;s2;s3;s8;s8;s8;s9;s9;s11;s12;/rC:-3.5243,.6163,0;-2.713,.0291,0;-3.2145,1.5671,0;;-1.9024,.6173,0;.3065,-.9519,0;1.6196,0,0;2.7803,1.2856,0;-.9512,.3087,0;1.3079,-.9519,0;.8072,.5907,0;-.2824,-1.7601,0;-2.2141,1.5723,0;2.5711,.3078,0;-3.9997,.4616,0;-2.7127,-.4709,0;-3.5093,1.9709,0;2.2913,1.3902,0;3.2692,1.181,0;2.8849,1.7746,0;-1.1055,-.1669,0;-.7969,.7842,0;.8064,1.0907,0;-.0796,-2.2172,0;
Duplicates	DB08779
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08779.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08779.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08779.sdf