CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08593 (8208)

Formula C₈H₈N₂O₃S

MW 212.22

InChIKey LDCZCUKQWRZSDT-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

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 0.2

logP 1.3422

PSA 74.86

MR 57.3507

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.09943

PM7_Total_Energy_ev -2525.24454

PM7_Electronic_Energy_ev -13910.6658

PM7_Dipole_Debye 2.89465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.918

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 209.96

PM7_COSMO_Volue_cubic_ang 221.11

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 9.918

PM7_Energy_Gap_ev 9.422

PM7_Global_Hardness_ev 4.711

PM7_Global_Softness_ev 0.21226915729144555

PM7_Chemical_Potential_ev -5.207

PM7_Electronigativity_ev 5.207

PM7_Back_Donation_Energy_ev -1.17775

PM7_Electrophilicity_ev 2.8776108045001063

OPENEYE_Name (5~{S})-1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one

SMILES c1ccc(cc1)N2CC(=O)NS2(=O)=O

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

InChI 1/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)/f/h9H

InChI_3D 1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10,11,12,13,14/E:(2,3)(4,5)(12,13)/F:m/E:m/CRV:14.6/rA:22cCCCCCCCCNNOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s6s8;d7;;;s9s10d12d13;s1;s2;s3;s4;s5;s8;s8;s9;/rC:4.8913,2.1088,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;2.9784,1.4902,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;-.1699,2.2843,0;1.1693,2.2863,0;.5008,1.5426,0;5.367,2.2627,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;1.4904,-.1047,0;.9488,-.4972,0;-.7821,1.1061,0;

Duplicates DB08593

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08593.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08593.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08593.sdf

Formula	C₈H₈N₂O₃S
MW	212.22
InChIKey	LDCZCUKQWRZSDT-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
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	0.2
logP	1.3422
PSA	74.86
MR	57.3507
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.09943
PM7_Total_Energy_ev	-2525.24454
PM7_Electronic_Energy_ev	-13910.6658
PM7_Dipole_Debye	2.89465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.918
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	209.96
PM7_COSMO_Volue_cubic_ang	221.11
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	9.918
PM7_Energy_Gap_ev	9.422
PM7_Global_Hardness_ev	4.711
PM7_Global_Softness_ev	0.21226915729144555
PM7_Chemical_Potential_ev	-5.207
PM7_Electronigativity_ev	5.207
PM7_Back_Donation_Energy_ev	-1.17775
PM7_Electrophilicity_ev	2.8776108045001063
OPENEYE_Name	(5~{S})-1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one
SMILES	c1ccc(cc1)N2CC(=O)NS2(=O)=O
Canonical_SMILES	O=C1CN(S(=O)(=O)N1)c1ccccc1
InChI	1/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)/f/h9H
InChI_3D	1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10,11,12,13,14/E:(2,3)(4,5)(12,13)/F:m/E:m/CRV:14.6/rA:22cCCCCCCCCNNOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s6s8;d7;;;s9s10d12d13;s1;s2;s3;s4;s5;s8;s8;s9;/rC:4.8913,2.1088,0;4.6848,1.1303,0;4.151,2.7812,0;3.7284,.821,0;3.1946,2.4719,0;2.9784,1.4902,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;-.1699,2.2843,0;1.1693,2.2863,0;.5008,1.5426,0;5.367,2.2627,0;5.0564,.7958,0;4.2563,3.2699,0;3.6252,.3318,0;2.8244,2.8081,0;1.4904,-.1047,0;.9488,-.4972,0;-.7821,1.1061,0;
Duplicates	DB08593
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08593.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08593.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08593.sdf