CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101238_p0 (1314)

Formula C₆H₇N₃O₂S

MW 185.2

InChIKey QATQZYCNXQKBBB-UHFFFAOYNA-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 -0.41

logP 1.2905

PSA 79.47

MR 49.3674

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.49981

PM7_Total_Energy_ev -2156.86432

PM7_Electronic_Energy_ev -11279.37309

PM7_Dipole_Debye 7.55177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.769

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 180.01

PM7_COSMO_Volue_cubic_ang 186.08

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 9.769

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -5.2795

PM7_Electronigativity_ev 5.2795

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 3.104256626573115

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

SMILES c1cncc2c1NCNS2(=O)=O

Canonical_SMILES O=S1(=O)NCNc2c1cncc2

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

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

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,10,11,12/E:(10,11)/CRV:12.6/rA:19nCCCCCCNNNOOSHHHHHHH/rB:d1;;s1;s3d4;;s2d3;s4s6;s6;;;s5s9d10d11;s1;s2;s3;s6;s6;s8;s9;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates CHEMBL101238_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101238_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101238_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101238_p0.sdf

Formula	C₆H₇N₃O₂S
MW	185.2
InChIKey	QATQZYCNXQKBBB-UHFFFAOYNA-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	-0.41
logP	1.2905
PSA	79.47
MR	49.3674
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.49981
PM7_Total_Energy_ev	-2156.86432
PM7_Electronic_Energy_ev	-11279.37309
PM7_Dipole_Debye	7.55177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.769
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	180.01
PM7_COSMO_Volue_cubic_ang	186.08
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	9.769
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-5.2795
PM7_Electronigativity_ev	5.2795
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	3.104256626573115
OPENEYE_Name	3,4-dihydro-2~{H}-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cncc2c1NCNS2(=O)=O
Canonical_SMILES	O=S1(=O)NCNc2c1cncc2
InChI	1/C6H7N3O2S/c10-12(11)6-3-7-2-1-5(6)8-4-9-12/h1-3,8-9H,4H2
InChI_3D	1S/C6H7N3O2S/c10-12(11)6-3-7-2-1-5(6)8-4-9-12/h1-3,8-9H,4H2
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,10,11,12/E:(10,11)/CRV:12.6/rA:19nCCCCCCNNNOOSHHHHHHH/rB:d1;;s1;s3d4;;s2d3;s4s6;s6;;;s5s9d10d11;s1;s2;s3;s6;s6;s8;s9;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL101238_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101238_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101238_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101238_p0.sdf