CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00819 (927)

Formula C₄H₆N₄O₃S₂

MW 222.24

InChIKey BZKPWHYZMXOIDC-WQDBGGICNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.44

logP 0.998

PSA 151.66

MR 45.2161

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.293

PM7_Total_Energy_ev -2555.0776

PM7_Electronic_Energy_ev -12630.25811

PM7_Dipole_Debye 5.07782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.183

PM7_LUMO_Energy_ev -1.994

PM7_COSMO_Area_square_ang 213.76

PM7_COSMO_Volue_cubic_ang 213.3

PM7_Electron_Affinity_ev 1.994

PM7_Ionization_Energy_ev 10.183

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -6.0885

PM7_Electronigativity_ev 6.0885

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 4.5267837648064475

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

SMILES c1(nnc(s1)S(=O)(=O)N)NC(=O)C

Canonical_SMILES CC(=O)Nc1nnc(s1)S(=O)(=O)N

InChI 1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)/f/h6H,5H2

InChI_3D 1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)

AuxInfo 1/1/N:4,3,1,2,7,8,5,6,9,10,11,12,13/E:(10,11)/F:m/E:m/CRV:13.6/rA:19nCCCCNNNNOOOSSHHHHHH/rB:;;s3;d1;d2s5;;s1s3;d3;;;s1s2;s2s7d10d11;s4;s4;s4;s7;s7;s8;/rC:;-1.6198,0,0;1.6937,-.3625,0;2.6452,-.0548,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;1.4844,-1.3403,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;-2.571,.3086,0;2.799,-.5305,0;2.4913,.4209,0;3.1209,.099,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;

Duplicates DB00819

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00819.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00819.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00819.sdf

Formula	C₄H₆N₄O₃S₂
MW	222.24
InChIKey	BZKPWHYZMXOIDC-WQDBGGICNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.44
logP	0.998
PSA	151.66
MR	45.2161
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.293
PM7_Total_Energy_ev	-2555.0776
PM7_Electronic_Energy_ev	-12630.25811
PM7_Dipole_Debye	5.07782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.183
PM7_LUMO_Energy_ev	-1.994
PM7_COSMO_Area_square_ang	213.76
PM7_COSMO_Volue_cubic_ang	213.3
PM7_Electron_Affinity_ev	1.994
PM7_Ionization_Energy_ev	10.183
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-6.0885
PM7_Electronigativity_ev	6.0885
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	4.5267837648064475
OPENEYE_Name	~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
SMILES	c1(nnc(s1)S(=O)(=O)N)NC(=O)C
Canonical_SMILES	CC(=O)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)/f/h6H,5H2
InChI_3D	1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
AuxInfo	1/1/N:4,3,1,2,7,8,5,6,9,10,11,12,13/E:(10,11)/F:m/E:m/CRV:13.6/rA:19nCCCCNNNNOOOSSHHHHHH/rB:;;s3;d1;d2s5;;s1s3;d3;;;s1s2;s2s7d10d11;s4;s4;s4;s7;s7;s8;/rC:;-1.6198,0,0;1.6937,-.3625,0;2.6452,-.0548,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.5222,.6173,0;.9515,.3077,0;1.4844,-1.3403,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-.8125,.5908,0;-2.571,.3086,0;2.799,-.5305,0;2.4913,.4209,0;3.1209,.099,0;-3.8936,.2825,0;-3.6263,1.1063,0;1.0561,.7966,0;
Duplicates	DB00819
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00819.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00819.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00819.sdf