CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15624_t0 (12547)

Formula C₅H₃N₅O₂S₃

MW 261.29

InChIKey NQQBNZBOOHHVQP-MDVJYLRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 2.632

PSA 196.13

MR 57.7919

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.86914

PM7_Total_Energy_ev -2701.58042

PM7_Electronic_Energy_ev -13918.12407

PM7_Dipole_Debye 7.70753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -2.107

PM7_COSMO_Area_square_ang 236.64

PM7_COSMO_Volue_cubic_ang 249.27

PM7_Electron_Affinity_ev 2.107

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 7.168

PM7_Global_Hardness_ev 3.584

PM7_Global_Softness_ev 0.27901785714285715

PM7_Chemical_Potential_ev -5.691

PM7_Electronigativity_ev 5.691

PM7_Back_Donation_Energy_ev -0.896

PM7_Electrophilicity_ev 4.5183427734375

OPENEYE_Name 5-(5-nitrothiazol-2-yl)sulfanyl-1,3,4-thiadiazol-2-amine

SMILES c1c(sc(n1)Sc2nnc(s2)N)[N+](=O)[O-]

Canonical_SMILES Nc1nnc(s1)Sc1ncc(s1)[N](=O)O

InChI 1/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)/f/h6H2

InChI_3D 1S/C5H4N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,13,14,15/E:(11,12)/F:m/E:m/CRV:10.5/rA:18nCCCCCNNNNN+O-OSSSHHH/rB:d1;;;;s1d4;d3;d5s7;s3;s2;s10;d10;s2s4;s3s5;s4s5;s1;s9;s9;/rC:;-.3065,.9519,0;2.3073,3.8487,0;1.3131,.9519,0;2.4738,2.2375,0;1.0014,0,0;3.2861,3.6364,0;3.389,2.6402,0;1.9034,4.7636,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;.5007,1.5426,0;1.8031,2.9798,0;2.2646,1.2597,0;-.2944,-.4041,0;1.4063,4.8174,0;2.1986,5.1671,0;

Duplicates DB15624_t0;DB15624_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15624_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15624_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15624_t0.sdf

Formula	C₅H₃N₅O₂S₃
MW	261.29
InChIKey	NQQBNZBOOHHVQP-MDVJYLRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	2.632
PSA	196.13
MR	57.7919
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.86914
PM7_Total_Energy_ev	-2701.58042
PM7_Electronic_Energy_ev	-13918.12407
PM7_Dipole_Debye	7.70753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-2.107
PM7_COSMO_Area_square_ang	236.64
PM7_COSMO_Volue_cubic_ang	249.27
PM7_Electron_Affinity_ev	2.107
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	7.168
PM7_Global_Hardness_ev	3.584
PM7_Global_Softness_ev	0.27901785714285715
PM7_Chemical_Potential_ev	-5.691
PM7_Electronigativity_ev	5.691
PM7_Back_Donation_Energy_ev	-0.896
PM7_Electrophilicity_ev	4.5183427734375
OPENEYE_Name	5-(5-nitrothiazol-2-yl)sulfanyl-1,3,4-thiadiazol-2-amine
SMILES	c1c(sc(n1)Sc2nnc(s2)N)[N+](=O)[O-]
Canonical_SMILES	Nc1nnc(s1)Sc1ncc(s1)[N](=O)O
InChI	1/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)/f/h6H2
InChI_3D	1S/C5H4N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,8,10,11,12,13,14,15/E:(11,12)/F:m/E:m/CRV:10.5/rA:18nCCCCCNNNNN+O-OSSSHHH/rB:d1;;;;s1d4;d3;d5s7;s3;s2;s10;d10;s2s4;s3s5;s4s5;s1;s9;s9;/rC:;-.3065,.9519,0;2.3073,3.8487,0;1.3131,.9519,0;2.4738,2.2375,0;1.0014,0,0;3.2861,3.6364,0;3.389,2.6402,0;1.9034,4.7636,0;-1.2577,1.2606,0;-2.0006,.5911,0;-1.466,2.2386,0;.5007,1.5426,0;1.8031,2.9798,0;2.2646,1.2597,0;-.2944,-.4041,0;1.4063,4.8174,0;2.1986,5.1671,0;
Duplicates	DB15624_t0;DB15624_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15624_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15624_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15624_t0.sdf