CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12348_t0 (10102)

Formula C₂H₃N₃S₂

MW 133.19

InChIKey GDGIVSREGUOIJZ-GZGVKVTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 0.9902

PSA 118.84

MR 31.5654

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.24073

PM7_Total_Energy_ev -1197.06174

PM7_Electronic_Energy_ev -4531.07274

PM7_Dipole_Debye 6.33648

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -1.694

PM7_COSMO_Area_square_ang 143.15

PM7_COSMO_Volue_cubic_ang 134.79

PM7_Electron_Affinity_ev 1.694

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -5.2795

PM7_Electronigativity_ev 5.2795

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 3.8869223608980614

OPENEYE_Name 5-amino-1,3,4-thiadiazole-2-thiol

SMILES c1(nnc(s1)S)N

Canonical_SMILES Nc1nnc(s1)S

InChI 1/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)/f/h6H,3H2

InChI_3D 1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)

AuxInfo 1/1/N:1,2,5,3,4,7,6/F:m/rA:10nCCNNNSSHHH/rB:;d1;d2s3;s1;s1s2;s2;s5;s5;s7;/rC:;-1.6198,0,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;-.8125,.5908,0;-2.571,.3086,0;1.0561,.7966,0;1.3226,-.0274,0;-2.9424,-.0261,0;

Duplicates DB12348_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12348_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12348_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12348_t0.sdf

Formula	C₂H₃N₃S₂
MW	133.19
InChIKey	GDGIVSREGUOIJZ-GZGVKVTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	0.9902
PSA	118.84
MR	31.5654
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.24073
PM7_Total_Energy_ev	-1197.06174
PM7_Electronic_Energy_ev	-4531.07274
PM7_Dipole_Debye	6.33648
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-1.694
PM7_COSMO_Area_square_ang	143.15
PM7_COSMO_Volue_cubic_ang	134.79
PM7_Electron_Affinity_ev	1.694
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-5.2795
PM7_Electronigativity_ev	5.2795
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	3.8869223608980614
OPENEYE_Name	5-amino-1,3,4-thiadiazole-2-thiol
SMILES	c1(nnc(s1)S)N
Canonical_SMILES	Nc1nnc(s1)S
InChI	1/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)/f/h6H,3H2
InChI_3D	1S/C2H3N3S2/c3-1-4-5-2(6)7-1/h(H2,3,4)(H,5,6)
AuxInfo	1/1/N:1,2,5,3,4,7,6/F:m/rA:10nCCNNNSSHHH/rB:;d1;d2s3;s1;s1s2;s2;s5;s5;s7;/rC:;-1.6198,0,0;-.3118,-.9518,0;-1.3133,-.9518,0;.9515,.3077,0;-.8125,.5908,0;-2.571,.3086,0;1.0561,.7966,0;1.3226,-.0274,0;-2.9424,-.0261,0;
Duplicates	DB12348_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12348_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12348_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12348_t0.sdf