CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100660 (706)

Formula C₆H₇N₃O₂S

MW 185.2

InChIKey ABLPWXVXZFUMAL-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 1.2905

PSA 79.47

MR 49.3674

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.8307

PM7_Total_Energy_ev -2156.79199

PM7_Electronic_Energy_ev -11298.56279

PM7_Dipole_Debye 4.46479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 180.1

PM7_COSMO_Volue_cubic_ang 185.38

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 8.778

PM7_Global_Hardness_ev 4.389

PM7_Global_Softness_ev 0.227842333105491

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -1.09725

PM7_Electrophilicity_ev 3.05088004101162

OPENEYE_Name 3,4-dihydro-2~{H}-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide

SMILES c1cc2c(nc1)NCNS2(=O)=O

Canonical_SMILES O=S1(=O)NCNc2c1cccn2

InChI 1/C6H7N3O2S/c10-12(11)5-2-1-3-7-6(5)8-4-9-12/h1-3,9H,4H2,(H,7,8)/f/h8H

InChI_3D 1S/C6H7N3O2S/c10-12(11)5-2-1-3-7-6(5)8-4-9-12/h1-3,9H,4H2,(H,7,8)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,9,10,11,12/E:(10,11)/F:m/E:m/CRV:12.6/rA:19nCCCCCCNNNOOSHHHHHHH/rB:d1;s1;s2;d4;;d3s5;s5s6;s6;;;s4s9d10d11;s1;s2;s3;s6;s6;s8;s9;/rC:0,1.0057,0;.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;3.4761,-.0036,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates CHEMBL100660

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100660.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100660.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100660.sdf

Formula	C₆H₇N₃O₂S
MW	185.2
InChIKey	ABLPWXVXZFUMAL-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	1.2905
PSA	79.47
MR	49.3674
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.8307
PM7_Total_Energy_ev	-2156.79199
PM7_Electronic_Energy_ev	-11298.56279
PM7_Dipole_Debye	4.46479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	180.1
PM7_COSMO_Volue_cubic_ang	185.38
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	8.778
PM7_Global_Hardness_ev	4.389
PM7_Global_Softness_ev	0.227842333105491
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-1.09725
PM7_Electrophilicity_ev	3.05088004101162
OPENEYE_Name	3,4-dihydro-2~{H}-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cc2c(nc1)NCNS2(=O)=O
Canonical_SMILES	O=S1(=O)NCNc2c1cccn2
InChI	1/C6H7N3O2S/c10-12(11)5-2-1-3-7-6(5)8-4-9-12/h1-3,9H,4H2,(H,7,8)/f/h8H
InChI_3D	1S/C6H7N3O2S/c10-12(11)5-2-1-3-7-6(5)8-4-9-12/h1-3,9H,4H2,(H,7,8)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,9,10,11,12/E:(10,11)/F:m/E:m/CRV:12.6/rA:19nCCCCCCNNNOOSHHHHHHH/rB:d1;s1;s2;d4;;d3s5;s5s6;s6;;;s4s9d10d11;s1;s2;s3;s6;s6;s8;s9;/rC:0,1.0057,0;.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;3.4761,-.0036,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.4338,1.2544,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL100660
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100660.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100660.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100660.sdf