CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100552_p0 (571)

Formula C₉H₁₃N₃O₂S

MW 227.28

InChIKey BOZCWNNBVGPZGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 2.022

PSA 70.68

MR 63.8827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.1288

PM7_Total_Energy_ev -2606.49702

PM7_Electronic_Energy_ev -16207.40148

PM7_Dipole_Debye 8.61389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 232.23

PM7_COSMO_Volue_cubic_ang 253.89

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 8.723

PM7_Global_Hardness_ev 4.3615

PM7_Global_Softness_ev 0.22927891780350798

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.090375

PM7_Electrophilicity_ev 2.8551060701593487

OPENEYE_Name 4-propyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide

SMILES c1cncc2c1N(CNS2(=O)=O)CCC

Canonical_SMILES CCCN1CNS(=O)(=O)c2c1ccnc2

InChI 1/C9H13N3O2S/c1-2-5-12-7-11-15(13,14)9-6-10-4-3-8(9)12/h3-4,6,11H,2,5,7H2,1H3

InChI_3D 1S/C9H13N3O2S/c1-2-5-12-7-11-15(13,14)9-6-10-4-3-8(9)12/h3-4,6,11H,2,5,7H2,1H3

AuxInfo 1/0/N:7,8,1,2,9,3,6,4,5,10,11,12,13,14,15/E:(13,14)/CRV:15.6/rA:28cCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s2d3;s6;s4s6s9;;;s5s11d13d14;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5944,-3.5032,0;2.5971,-2.5032,0;2.5999,-1.5032,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;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;2.0944,-3.5018,0;3.0943,-3.5046,0;2.593,-4.0032,0;3.0971,-2.5046,0;2.0971,-2.5018,0;3.0998,-1.5046,0;2.0999,-1.5018,0;3.911,1.2524,0;

Duplicates CHEMBL100552_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100552_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100552_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100552_p0.sdf

Formula	C₉H₁₃N₃O₂S
MW	227.28
InChIKey	BOZCWNNBVGPZGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	2.022
PSA	70.68
MR	63.8827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.1288
PM7_Total_Energy_ev	-2606.49702
PM7_Electronic_Energy_ev	-16207.40148
PM7_Dipole_Debye	8.61389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	232.23
PM7_COSMO_Volue_cubic_ang	253.89
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	8.723
PM7_Global_Hardness_ev	4.3615
PM7_Global_Softness_ev	0.22927891780350798
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.090375
PM7_Electrophilicity_ev	2.8551060701593487
OPENEYE_Name	4-propyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cncc2c1N(CNS2(=O)=O)CCC
Canonical_SMILES	CCCN1CNS(=O)(=O)c2c1ccnc2
InChI	1/C9H13N3O2S/c1-2-5-12-7-11-15(13,14)9-6-10-4-3-8(9)12/h3-4,6,11H,2,5,7H2,1H3
InChI_3D	1S/C9H13N3O2S/c1-2-5-12-7-11-15(13,14)9-6-10-4-3-8(9)12/h3-4,6,11H,2,5,7H2,1H3
AuxInfo	1/0/N:7,8,1,2,9,3,6,4,5,10,11,12,13,14,15/E:(13,14)/CRV:15.6/rA:28cCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s2d3;s6;s4s6s9;;;s5s11d13d14;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5944,-3.5032,0;2.5971,-2.5032,0;2.5999,-1.5032,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;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;2.0944,-3.5018,0;3.0943,-3.5046,0;2.593,-4.0032,0;3.0971,-2.5046,0;2.0971,-2.5018,0;3.0998,-1.5046,0;2.0999,-1.5018,0;3.911,1.2524,0;
Duplicates	CHEMBL100552_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100552_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100552_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100552_p0.sdf