CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07134 (6509)

Formula C₁₂H₉ClN₂O₃S₂

MW 328.79

InChIKey LCPRWBWCEGWNKF-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.7241

PSA 103.1

MR 85.6737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.0657

PM7_Total_Energy_ev -3473.45346

PM7_Electronic_Energy_ev -22321.80705

PM7_Dipole_Debye 2.36015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 292.98

PM7_COSMO_Volue_cubic_ang 328.79

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.1184070480081716

OPENEYE_Name (5~{R})-5-(4-chloro-5-phenyl-3-thienyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one

SMILES c1ccc(cc1)c2c(c(cs2)N3CC(=O)NS3(=O)=O)Cl

Canonical_SMILES O=C1CN(S(=O)(=O)N1)c1csc(c1Cl)c1ccccc1

InChI 1/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)/f/h14H

InChI_3D 1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)

AuxInfo 1/1/N:1,2,3,4,5,12,6,7,8,11,9,10,20,13,14,15,16,17,18,19/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:20.6/rA:29cCCCCCCCCCCCCNNOOOSSClHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;s7d9;;s11;s11;s8s12;d11;;;s6s10;s13s14d16d17;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;/rC:6.7484,.3229,0;6.0062,-.3473,0;6.5448,1.302,0;5.0506,-.0353,0;5.5892,1.614,0;2.5764,2.2096,0;4.8373,.947,0;2.2648,1.2595,0;3.075,.6707,0;3.8867,1.2574,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;-.1699,2.2843,0;1.1693,2.2863,0;3.5767,2.213,0;.5008,1.5426,0;3.0737,-.3293,0;7.2237,.1677,0;6.1101,-.8364,0;6.9173,1.6354,0;4.6795,-.3704,0;5.4875,2.1036,0;2.2823,2.614,0;1.4904,-.1047,0;.9488,-.4972,0;-.7821,1.1061,0;

Duplicates DB07134

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07134.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07134.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07134.sdf

Formula	C₁₂H₉ClN₂O₃S₂
MW	328.79
InChIKey	LCPRWBWCEGWNKF-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.7241
PSA	103.1
MR	85.6737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.0657
PM7_Total_Energy_ev	-3473.45346
PM7_Electronic_Energy_ev	-22321.80705
PM7_Dipole_Debye	2.36015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	292.98
PM7_COSMO_Volue_cubic_ang	328.79
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.1184070480081716
OPENEYE_Name	(5~{R})-5-(4-chloro-5-phenyl-3-thienyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILES	c1ccc(cc1)c2c(c(cs2)N3CC(=O)NS3(=O)=O)Cl
Canonical_SMILES	O=C1CN(S(=O)(=O)N1)c1csc(c1Cl)c1ccccc1
InChI	1/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)/f/h14H
InChI_3D	1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)
AuxInfo	1/1/N:1,2,3,4,5,12,6,7,8,11,9,10,20,13,14,15,16,17,18,19/E:(2,3)(4,5)(17,18)/F:m/E:m/CRV:20.6/rA:29cCCCCCCCCCCCCNNOOOSSClHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;s7d9;;s11;s11;s8s12;d11;;;s6s10;s13s14d16d17;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;/rC:6.7484,.3229,0;6.0062,-.3473,0;6.5448,1.302,0;5.0506,-.0353,0;5.5892,1.614,0;2.5764,2.2096,0;4.8373,.947,0;2.2648,1.2595,0;3.075,.6707,0;3.8867,1.2574,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;-.1699,2.2843,0;1.1693,2.2863,0;3.5767,2.213,0;.5008,1.5426,0;3.0737,-.3293,0;7.2237,.1677,0;6.1101,-.8364,0;6.9173,1.6354,0;4.6795,-.3704,0;5.4875,2.1036,0;2.2823,2.614,0;1.4904,-.1047,0;.9488,-.4972,0;-.7821,1.1061,0;
Duplicates	DB07134
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07134.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07134.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07134.sdf