CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100737_s0_p7 (783)

Formula C₉H₁₄N₃O₂S

MW 228.29

InChIKey MMPUUQGTQPNUGT-FRUAREMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 1.8783

PSA 80.72

MR 64.6831

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.34326

PM7_Total_Energy_ev -2613.6176

PM7_Electronic_Energy_ev -16311.22093

PM7_Dipole_Debye 12.4183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.896

PM7_LUMO_Energy_ev -5.461

PM7_COSMO_Area_square_ang 238.96

PM7_COSMO_Volue_cubic_ang 253.82

PM7_Electron_Affinity_ev 5.461

PM7_Ionization_Energy_ev 13.896

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -9.6785

PM7_Electronigativity_ev 9.6785

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 11.105318583283935

OPENEYE_Name (3~{S})-3-propyl-3,4-dihydro-2~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide

SMILES c1c[nH+]cc2c1NC(NS2(=O)=O)CCC

Canonical_SMILES CCC[C@H]1Nc2cc[nH+]cc2S(=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/p+1/fC9H14N3O2S/h10H/q+1

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/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,9,8,1,2,3,4,5,6,10,11,12,13,14,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:29cCCCCCCCCCN+NNOOSHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s6;s7s8;s2d3;s4s6;s6;;;s5s12d13d14;s1;s2;s3;s6;s7;s7;s7;s8;s8;s9;s9;s11;s12;s10;/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;-.4338,1.2544,0;

Duplicates CHEMBL100737_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100737_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100737_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100737_s0_p7.sdf

Formula	C₉H₁₄N₃O₂S
MW	228.29
InChIKey	MMPUUQGTQPNUGT-FRUAREMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	1.8783
PSA	80.72
MR	64.6831
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.34326
PM7_Total_Energy_ev	-2613.6176
PM7_Electronic_Energy_ev	-16311.22093
PM7_Dipole_Debye	12.4183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.896
PM7_LUMO_Energy_ev	-5.461
PM7_COSMO_Area_square_ang	238.96
PM7_COSMO_Volue_cubic_ang	253.82
PM7_Electron_Affinity_ev	5.461
PM7_Ionization_Energy_ev	13.896
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-9.6785
PM7_Electronigativity_ev	9.6785
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	11.105318583283935
OPENEYE_Name	(3~{S})-3-propyl-3,4-dihydro-2~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1NC(NS2(=O)=O)CCC
Canonical_SMILES	CCC[C@H]1Nc2cc[nH+]cc2S(=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/p+1/fC9H14N3O2S/h10H/q+1
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/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,9,8,1,2,3,4,5,6,10,11,12,13,14,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:29cCCCCCCCCCN+NNOOSHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s6;s7s8;s2d3;s4s6;s6;;;s5s12d13d14;s1;s2;s3;s6;s7;s7;s7;s8;s8;s9;s9;s11;s12;s10;/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;-.4338,1.2544,0;
Duplicates	CHEMBL100737_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100737_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100737_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100737_s0_p7.sdf