CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102062_p0_t1 (2226)

Formula C₉H₁₃N₄O₂S

MW 241.29

InChIKey YORFMVVTMLIVJL-XJMSZNCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.43

logP 1.5181

PSA 93.08

MR 68.3681

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.95041

PM7_Total_Energy_ev -2785.4896

PM7_Electronic_Energy_ev -17354.49315

PM7_Dipole_Debye 12.19099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.044

PM7_LUMO_Energy_ev -5.747

PM7_COSMO_Area_square_ang 250.58

PM7_COSMO_Volue_cubic_ang 260.68

PM7_Electron_Affinity_ev 5.747

PM7_Ionization_Energy_ev 13.044

PM7_Energy_Gap_ev 7.297

PM7_Global_Hardness_ev 3.6485

PM7_Global_Softness_ev 0.27408524050979854

PM7_Chemical_Potential_ev -9.3955

PM7_Electronigativity_ev 9.3955

PM7_Back_Donation_Energy_ev -0.912125

PM7_Electrophilicity_ev 12.097494895162395

OPENEYE_Name (~{Z})-1,1-dioxo-~{N}-propyl-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-imine

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

Canonical_SMILES CCC/N=C1/Nc2cc[nH+]cc2S(=O)(=O)N1

InChI 1/C9H12N4O2S/c1-2-4-11-9-12-7-3-5-10-6-8(7)16(14,15)13-9/h3,5-6H,2,4H2,1H3,(H2,11,12,13)/p+1/fC9H13N4O2S/h10,12-13H/q+1

InChI_3D 1S/C9H12N4O2S/c1-2-4-11-9-12-7-3-5-10-6-8(7)16(14,15)13-9/h3,5-6H,2,4H2,1H3,(H2,11,12,13)/p+1

AuxInfo 1/1/N:7,8,1,9,2,3,4,5,6,11,10,12,13,14,15,16/E:(14,15)/F:m/E:m/CRV:16.6/rA:29nCCCCCCCCCNN+NNOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;w6s9;s2d3;s4s6;s6;;;s5s13d14d15;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s11;s12;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;7.5914,.6104,0;6.724,.1127,0;5.8567,-.385,0;4.9893,-.8826,0;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;7.8402,.1767,0;7.3425,1.0441,0;8.0251,.8592,0;6.4752,.5464,0;6.9729,-.321,0;5.6078,.0487,0;6.1055,-.8186,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates CHEMBL102062_p0_t1;CHEMBL102062_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102062_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102062_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102062_p0_t1.sdf

Formula	C₉H₁₃N₄O₂S
MW	241.29
InChIKey	YORFMVVTMLIVJL-XJMSZNCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.43
logP	1.5181
PSA	93.08
MR	68.3681
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.95041
PM7_Total_Energy_ev	-2785.4896
PM7_Electronic_Energy_ev	-17354.49315
PM7_Dipole_Debye	12.19099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.044
PM7_LUMO_Energy_ev	-5.747
PM7_COSMO_Area_square_ang	250.58
PM7_COSMO_Volue_cubic_ang	260.68
PM7_Electron_Affinity_ev	5.747
PM7_Ionization_Energy_ev	13.044
PM7_Energy_Gap_ev	7.297
PM7_Global_Hardness_ev	3.6485
PM7_Global_Softness_ev	0.27408524050979854
PM7_Chemical_Potential_ev	-9.3955
PM7_Electronigativity_ev	9.3955
PM7_Back_Donation_Energy_ev	-0.912125
PM7_Electrophilicity_ev	12.097494895162395
OPENEYE_Name	(~{Z})-1,1-dioxo-~{N}-propyl-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-imine
SMILES	c1c[nH+]cc2c1NC(=NCCC)NS2(=O)=O
Canonical_SMILES	CCC/N=C1/Nc2cc[nH+]cc2S(=O)(=O)N1
InChI	1/C9H12N4O2S/c1-2-4-11-9-12-7-3-5-10-6-8(7)16(14,15)13-9/h3,5-6H,2,4H2,1H3,(H2,11,12,13)/p+1/fC9H13N4O2S/h10,12-13H/q+1
InChI_3D	1S/C9H12N4O2S/c1-2-4-11-9-12-7-3-5-10-6-8(7)16(14,15)13-9/h3,5-6H,2,4H2,1H3,(H2,11,12,13)/p+1
AuxInfo	1/1/N:7,8,1,9,2,3,4,5,6,11,10,12,13,14,15,16/E:(14,15)/F:m/E:m/CRV:16.6/rA:29nCCCCCCCCCNN+NNOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;w6s9;s2d3;s4s6;s6;;;s5s13d14d15;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s11;s12;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;7.5914,.6104,0;6.724,.1127,0;5.8567,-.385,0;4.9893,-.8826,0;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;7.8402,.1767,0;7.3425,1.0441,0;8.0251,.8592,0;6.4752,.5464,0;6.9729,-.321,0;5.6078,.0487,0;6.1055,-.8186,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL102062_p0_t1;CHEMBL102062_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102062_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102062_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102062_p0_t1.sdf