CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15622_t0 (12544)

Formula C₅H₄N₆O₃S

MW 228.19

InChIKey IDVQGNMSSHPZSJ-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP -0.1427

PSA 150.9

MR 50.3652

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.12761

PM7_Total_Energy_ev -2841.64552

PM7_Electronic_Energy_ev -15084.63553

PM7_Dipole_Debye 6.41874

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -2.173

PM7_COSMO_Area_square_ang 217.77

PM7_COSMO_Volue_cubic_ang 219.61

PM7_Electron_Affinity_ev 2.173

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 6.908

PM7_Global_Hardness_ev 3.454

PM7_Global_Softness_ev 0.2895193977996526

PM7_Chemical_Potential_ev -5.627

PM7_Electronigativity_ev 5.627

PM7_Back_Donation_Energy_ev -0.8635

PM7_Electrophilicity_ev 4.5835450202663575

OPENEYE_Name 7-methylsulfanyl-3-nitro-1~{H}-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one

SMILES c1(nc2n(n1)c(=O)c(n[nH]2)[N+](=O)[O-])SC

Canonical_SMILES CSc1nn2c(n1)[nH]nc(c2=O)[N](=O)O

InChI 1/C5H4N6O3S/c1-15-5-6-4-8-7-2(11(13)14)3(12)10(4)9-5/h1H3,(H,6,8,9)/f/h8H

InChI_3D 1S/C5H5N6O3S/c1-15-5-6-4-8-7-2(11(13)14)3(12)10(4)9-5/h1H3,(H,13,14)(H,6,8,9)

AuxInfo 1/1/N:5,3,4,2,1,6,8,10,7,9,11,13,12,14,15/E:(13,14)/F:m/E:m/CRV:11.5/rA:19nCCCCCNNNNNN+O-OOSHHHH/rB:;;s3;;s1d2;d1;d3;s2s4s7;s2s8;s3;s11;d4;d11;s1s5;s5;s5;s5;s10;/rC:3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,-1.5037,0;-.8675,.4975,0;-1.732,-.005,0;.868,1.5079,0;-.8704,1.4975,0;4.2858,-.5035,0;4.3529,-1.6196,0;5.0359,-1.8025,0;5.2188,-1.1195,0;.8677,-2.0037,0;

Duplicates DB15622_t0;DB15622_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15622_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15622_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15622_t0.sdf

Formula	C₅H₄N₆O₃S
MW	228.19
InChIKey	IDVQGNMSSHPZSJ-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	-0.1427
PSA	150.9
MR	50.3652
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.12761
PM7_Total_Energy_ev	-2841.64552
PM7_Electronic_Energy_ev	-15084.63553
PM7_Dipole_Debye	6.41874
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-2.173
PM7_COSMO_Area_square_ang	217.77
PM7_COSMO_Volue_cubic_ang	219.61
PM7_Electron_Affinity_ev	2.173
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	6.908
PM7_Global_Hardness_ev	3.454
PM7_Global_Softness_ev	0.2895193977996526
PM7_Chemical_Potential_ev	-5.627
PM7_Electronigativity_ev	5.627
PM7_Back_Donation_Energy_ev	-0.8635
PM7_Electrophilicity_ev	4.5835450202663575
OPENEYE_Name	7-methylsulfanyl-3-nitro-1~{H}-[1,2,4]triazolo[5,1-c][1,2,4]triazin-4-one
SMILES	c1(nc2n(n1)c(=O)c(n[nH]2)[N+](=O)[O-])SC
Canonical_SMILES	CSc1nn2c(n1)[nH]nc(c2=O)[N](=O)O
InChI	1/C5H4N6O3S/c1-15-5-6-4-8-7-2(11(13)14)3(12)10(4)9-5/h1H3,(H,6,8,9)/f/h8H
InChI_3D	1S/C5H5N6O3S/c1-15-5-6-4-8-7-2(11(13)14)3(12)10(4)9-5/h1H3,(H,13,14)(H,6,8,9)
AuxInfo	1/1/N:5,3,4,2,1,6,8,10,7,9,11,13,12,14,15/E:(13,14)/F:m/E:m/CRV:11.5/rA:19nCCCCCNNNNNN+O-OOSHHHH/rB:;;s3;;s1d2;d1;d3;s2s4s7;s2s8;s3;s11;d4;d11;s1s5;s5;s5;s5;s10;/rC:3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;4.7859,-1.3695,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;1.736,0,0;.868,-1.5037,0;-.8675,.4975,0;-1.732,-.005,0;.868,1.5079,0;-.8704,1.4975,0;4.2858,-.5035,0;4.3529,-1.6196,0;5.0359,-1.8025,0;5.2188,-1.1195,0;.8677,-2.0037,0;
Duplicates	DB15622_t0;DB15622_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15622_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15622_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15622_t0.sdf