CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00703 (778)

Formula C₅H₈N₄O₃S₂

MW 236.26

InChIKey FLOSMHQXBMRNHR-MDVJYLRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 0.3573

PSA 144.03

MR 48.7944

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.17494

PM7_Total_Energy_ev -2705.26682

PM7_Electronic_Energy_ev -14453.39837

PM7_Dipole_Debye 3.86063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 228.5

PM7_COSMO_Volue_cubic_ang 236.12

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -5.4265

PM7_Electronigativity_ev 5.4265

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 3.7279278706165337

OPENEYE_Name (~{N}~{E})-~{N}-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide

SMILES c1(nn(c(=NC(=O)C)s1)C)S(=O)(=O)N

Canonical_SMILES CC(=O)/N=c1/sc(nn1C)S(=O)(=O)N

InChI 1/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/f/h6H2

InChI_3D 1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+

AuxInfo 1/1/N:4,5,3,2,1,9,7,6,8,10,11,12,13,14/E:(11,12)/F:m/E:m/CRV:14.6/rA:22nCCCCCNNNNOOOSSHHHHHHHH/rB:;;s3;;d1;w2s3;s2s5s6;;d3;;;s1s2;s1s9d11d12;s4;s4;s4;s5;s5;s5;s9;s9;/rC:;1.6198,0,0;2.7806,1.2855,0;3.7321,1.5932,0;1.8948,-1.7615,0;.3065,-.9518,0;2.5713,.3077,0;1.308,-.9518,0;-1.9024,.6173,0;2.0384,1.9557,0;-1.2598,-.6426,0;-.6426,1.2598,0;.8073,.5908,0;-.9512,.3086,0;3.5782,2.069,0;3.8859,1.1175,0;4.2078,1.7471,0;2.2997,-1.4681,0;1.4899,-2.0549,0;2.1882,-2.1664,0;-2.2738,.2825,0;-2.0065,1.1063,0;

Duplicates DB00703

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00703.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00703.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00703.sdf

Formula	C₅H₈N₄O₃S₂
MW	236.26
InChIKey	FLOSMHQXBMRNHR-MDVJYLRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	0.3573
PSA	144.03
MR	48.7944
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.17494
PM7_Total_Energy_ev	-2705.26682
PM7_Electronic_Energy_ev	-14453.39837
PM7_Dipole_Debye	3.86063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	228.5
PM7_COSMO_Volue_cubic_ang	236.12
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-5.4265
PM7_Electronigativity_ev	5.4265
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	3.7279278706165337
OPENEYE_Name	(~{N}~{E})-~{N}-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
SMILES	c1(nn(c(=NC(=O)C)s1)C)S(=O)(=O)N
Canonical_SMILES	CC(=O)/N=c1/sc(nn1C)S(=O)(=O)N
InChI	1/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/f/h6H2
InChI_3D	1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+
AuxInfo	1/1/N:4,5,3,2,1,9,7,6,8,10,11,12,13,14/E:(11,12)/F:m/E:m/CRV:14.6/rA:22nCCCCCNNNNOOOSSHHHHHHHH/rB:;;s3;;d1;w2s3;s2s5s6;;d3;;;s1s2;s1s9d11d12;s4;s4;s4;s5;s5;s5;s9;s9;/rC:;1.6198,0,0;2.7806,1.2855,0;3.7321,1.5932,0;1.8948,-1.7615,0;.3065,-.9518,0;2.5713,.3077,0;1.308,-.9518,0;-1.9024,.6173,0;2.0384,1.9557,0;-1.2598,-.6426,0;-.6426,1.2598,0;.8073,.5908,0;-.9512,.3086,0;3.5782,2.069,0;3.8859,1.1175,0;4.2078,1.7471,0;2.2997,-1.4681,0;1.4899,-2.0549,0;2.1882,-2.1664,0;-2.2738,.2825,0;-2.0065,1.1063,0;
Duplicates	DB00703
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00703.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00703.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00703.sdf