CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100737_s0_p0 (782)

Formula C₉H₁₃N₃O₂S

MW 227.28

InChIKey MMPUUQGTQPNUGT-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 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 1.06

logP 2.4592

PSA 79.47

MR 63.7884

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.10511

PM7_Total_Energy_ev -2606.81916

PM7_Electronic_Energy_ev -16009.07966

PM7_Dipole_Debye 7.74856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 236.65

PM7_COSMO_Volue_cubic_ang 251.86

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -5.221

PM7_Electronigativity_ev 5.221

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 3.0388897435897437

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

SMILES c1cncc2c1NC(NS2(=O)=O)CCC

Canonical_SMILES CCC[C@H]1Nc2ccncc2S(=O)(=O)N1

InChI 1/C9H13N3O2S/c1-2-3-9-11-7-4-5-10-6-8(7)15(13,14)12-9/h4-6,9,11-12H,2-3H2,1H3

InChI_3D 1S/C9H13N3O2S/c1-2-3-9-11-7-4-5-10-6-8(7)15(13,14)12-9/h4-6,9,11-12H,2-3H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:7,9,8,1,2,3,4,5,6,10,11,12,13,14,15/E:(13,14)/CRV:15.6/rA:28cCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s6;s7s8;s2d3;s4s6;s6;;;s5s12d13d14;s1;s2;s3;s6;s7;s7;s7;s8;s8;s9;s9;s11;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;7.1706,.6394,0;5.2002,.2965,0;6.1854,.4679,0;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;3.6456,-.474,0;7.0848,1.132,0;7.6632,.7251,0;7.2563,.1468,0;5.1144,.7891,0;5.2859,-.1961,0;6.2711,-.0247,0;6.0996,.9605,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates CHEMBL100737_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100737_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100737_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100737_s0_p0.sdf

Formula	C₉H₁₃N₃O₂S
MW	227.28
InChIKey	MMPUUQGTQPNUGT-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	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	1.06
logP	2.4592
PSA	79.47
MR	63.7884
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.10511
PM7_Total_Energy_ev	-2606.81916
PM7_Electronic_Energy_ev	-16009.07966
PM7_Dipole_Debye	7.74856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	236.65
PM7_COSMO_Volue_cubic_ang	251.86
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-5.221
PM7_Electronigativity_ev	5.221
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	3.0388897435897437
OPENEYE_Name	(3~{S})-3-propyl-3,4-dihydro-2~{H}-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cncc2c1NC(NS2(=O)=O)CCC
Canonical_SMILES	CCC[C@H]1Nc2ccncc2S(=O)(=O)N1
InChI	1/C9H13N3O2S/c1-2-3-9-11-7-4-5-10-6-8(7)15(13,14)12-9/h4-6,9,11-12H,2-3H2,1H3
InChI_3D	1S/C9H13N3O2S/c1-2-3-9-11-7-4-5-10-6-8(7)15(13,14)12-9/h4-6,9,11-12H,2-3H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:7,9,8,1,2,3,4,5,6,10,11,12,13,14,15/E:(13,14)/CRV:15.6/rA:28cCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s6;s7s8;s2d3;s4s6;s6;;;s5s12d13d14;s1;s2;s3;s6;s7;s7;s7;s8;s8;s9;s9;s11;s12;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;7.1706,.6394,0;5.2002,.2965,0;6.1854,.4679,0;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;3.6456,-.474,0;7.0848,1.132,0;7.6632,.7251,0;7.2563,.1468,0;5.1144,.7891,0;5.2859,-.1961,0;6.2711,-.0247,0;6.0996,.9605,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL100737_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100737_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100737_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100737_s0_p0.sdf