CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101498_s0 (1587)

Formula C₇H₉N₃O₂S

MW 199.23

InChIKey VVWCMQZVFFXGAN-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 0.11

logP 1.679

PSA 79.47

MR 54.1744

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.66516

PM7_Total_Energy_ev -2306.85835

PM7_Electronic_Energy_ev -12899.75543

PM7_Dipole_Debye 4.60386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 198.49

PM7_COSMO_Volue_cubic_ang 207.08

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 3.0017140209830084

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

SMILES c1cc2c(nc1)NC(NS2(=O)=O)C

Canonical_SMILES C[C@H]1Nc2ncccc2S(=O)(=O)N1

InChI 1/C7H9N3O2S/c1-5-9-7-6(3-2-4-8-7)13(11,12)10-5/h2-5,10H,1H3,(H,8,9)/f/h9H

InChI_3D 1S/C7H9N3O2S/c1-5-9-7-6(3-2-4-8-7)13(11,12)10-5/h2-5,10H,1H3,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:7,1,2,3,6,4,5,8,9,10,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:22cCCCCCCCNNNOOSHHHHHHHHH/rB:d1;s1;s2;d4;;s6;d3s5;s5s6;s6;;;s4s10d11d12;s1;s2;s3;s6;s7;s7;s7;s9;s10;/rC:0,1.0057,0;.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;3.4761,-.0036,0;4.4613,.1679,0;.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;3.6456,-.474,0;4.3756,.6605,0;4.9539,.2536,0;4.547,-.3247,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates CHEMBL101498_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101498_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101498_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101498_s0.sdf

Formula	C₇H₉N₃O₂S
MW	199.23
InChIKey	VVWCMQZVFFXGAN-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	0.11
logP	1.679
PSA	79.47
MR	54.1744
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.66516
PM7_Total_Energy_ev	-2306.85835
PM7_Electronic_Energy_ev	-12899.75543
PM7_Dipole_Debye	4.60386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	198.49
PM7_COSMO_Volue_cubic_ang	207.08
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	3.0017140209830084
OPENEYE_Name	(3~{S})-3-methyl-3,4-dihydro-2~{H}-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cc2c(nc1)NC(NS2(=O)=O)C
Canonical_SMILES	C[C@H]1Nc2ncccc2S(=O)(=O)N1
InChI	1/C7H9N3O2S/c1-5-9-7-6(3-2-4-8-7)13(11,12)10-5/h2-5,10H,1H3,(H,8,9)/f/h9H
InChI_3D	1S/C7H9N3O2S/c1-5-9-7-6(3-2-4-8-7)13(11,12)10-5/h2-5,10H,1H3,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:7,1,2,3,6,4,5,8,9,10,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:22cCCCCCCCNNNOOSHHHHHHHHH/rB:d1;s1;s2;d4;;s6;d3s5;s5s6;s6;;;s4s10d11d12;s1;s2;s3;s6;s7;s7;s7;s9;s10;/rC:0,1.0057,0;.868,1.5138,0;;1.7374,1.0057,0;1.736,-.0012,0;3.4761,-.0036,0;4.4613,.1679,0;.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;3.6456,-.474,0;4.3756,.6605,0;4.9539,.2536,0;4.547,-.3247,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL101498_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101498_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101498_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101498_s0.sdf