CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100892 (938)

Formula C₁₀H₁₅N₃O₂S

MW 241.31

InChIKey HJZDFPDWGKURIE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.9733

PSA 61.89

MR 68.784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.33649

PM7_Total_Energy_ev -2756.03041

PM7_Electronic_Energy_ev -18416.83707

PM7_Dipole_Debye 9.3375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 242.8

PM7_COSMO_Volue_cubic_ang 274.14

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 2.771851071602533

OPENEYE_Name (2~{S})-2,4-diethyl-3~{H}-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide

SMILES c1cc2c(nc1)S(=O)(=O)N(CN2CC)CC

Canonical_SMILES CCN1CN(CC)S(=O)(=O)c2c1cccn2

InChI 1/C10H15N3O2S/c1-3-12-8-13(4-2)16(14,15)10-9(12)6-5-7-11-10/h5-7H,3-4,8H2,1-2H3

InChI_3D 1S/C10H15N3O2S/c1-3-12-8-13(4-2)16(14,15)10-9(12)6-5-7-11-10/h5-7H,3-4,8H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,1,2,3,6,4,5,11,12,13,14,15,16/E:(14,15)/CRV:16.6/rA:31cCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;;;s7;s8;d3s5;s4s6s9;s6s10;;;s5s13d14d15;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;1.5978,-2.2504,0;5.8622,2.3728,0;2.5978,-2.2532,0;4.995,1.8749,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;3.9687,.0821,0;3.6456,-.474,0;1.5964,-2.7504,0;1.5992,-1.7504,0;1.0978,-2.2491,0;5.6132,2.8064,0;6.1112,1.9392,0;6.2958,2.6218,0;3.0978,-2.2546,0;2.5964,-2.7532,0;5.244,1.4413,0;4.746,2.3085,0;

Duplicates CHEMBL100892

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100892.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100892.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100892.sdf

Formula	C₁₀H₁₅N₃O₂S
MW	241.31
InChIKey	HJZDFPDWGKURIE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.9733
PSA	61.89
MR	68.784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.33649
PM7_Total_Energy_ev	-2756.03041
PM7_Electronic_Energy_ev	-18416.83707
PM7_Dipole_Debye	9.3375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	242.8
PM7_COSMO_Volue_cubic_ang	274.14
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	2.771851071602533
OPENEYE_Name	(2~{S})-2,4-diethyl-3~{H}-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cc2c(nc1)S(=O)(=O)N(CN2CC)CC
Canonical_SMILES	CCN1CN(CC)S(=O)(=O)c2c1cccn2
InChI	1/C10H15N3O2S/c1-3-12-8-13(4-2)16(14,15)10-9(12)6-5-7-11-10/h5-7H,3-4,8H2,1-2H3
InChI_3D	1S/C10H15N3O2S/c1-3-12-8-13(4-2)16(14,15)10-9(12)6-5-7-11-10/h5-7H,3-4,8H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,1,2,3,6,4,5,11,12,13,14,15,16/E:(14,15)/CRV:16.6/rA:31cCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;;;s7;s8;d3s5;s4s6s9;s6s10;;;s5s13d14d15;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;1.5978,-2.2504,0;5.8622,2.3728,0;2.5978,-2.2532,0;4.995,1.8749,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;3.9687,.0821,0;3.6456,-.474,0;1.5964,-2.7504,0;1.5992,-1.7504,0;1.0978,-2.2491,0;5.6132,2.8064,0;6.1112,1.9392,0;6.2958,2.6218,0;3.0978,-2.2546,0;2.5964,-2.7532,0;5.244,1.4413,0;4.746,2.3085,0;
Duplicates	CHEMBL100892
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100892.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100892.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100892.sdf