CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102062_p7_t0 (2227)

Formula C₉H₁₃N₄O₂S

MW 241.29

InChIKey YORFMVVTMLIVJL-YEQMHFNYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 1.0158

PSA 93.08

MR 67.7791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.98441

PM7_Total_Energy_ev -2785.57599

PM7_Electronic_Energy_ev -17350.50563

PM7_Dipole_Debye 14.24413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.023

PM7_LUMO_Energy_ev -5.725

PM7_COSMO_Area_square_ang 250.79

PM7_COSMO_Volue_cubic_ang 260.81

PM7_Electron_Affinity_ev 5.725

PM7_Ionization_Energy_ev 13.023

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -9.374

PM7_Electronigativity_ev 9.374

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 12.04054206631954

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

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

Canonical_SMILES CCCNC1=NS(=O)(=O)c2c(N1)cc[nH+]c2

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/h10-12H/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:7,8,1,9,2,3,4,5,6,10,13,12,11,14,15,16/E:(14,15)/F:m/E:m/CRV:16.6/rA:29nCCCCCCCCCN+NNNOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s2d3;d6;s4s6;s6s9;;;s5s11d14d15;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s12;s13;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.3328,-3.5059,0;4.3354,-2.5059,0;4.3381,-1.5059,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;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;3.8328,-3.5046,0;4.8328,-3.5072,0;4.3314,-4.0059,0;4.8354,-2.5072,0;3.8354,-2.5046,0;4.8381,-1.5072,0;3.8381,-1.5046,0;2.6012,-1.0032,0;4.7745,-.2571,0;-.4338,1.2544,0;

Duplicates CHEMBL102062_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102062_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102062_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102062_p7_t0.sdf

Formula	C₉H₁₃N₄O₂S
MW	241.29
InChIKey	YORFMVVTMLIVJL-YEQMHFNYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	1.0158
PSA	93.08
MR	67.7791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.98441
PM7_Total_Energy_ev	-2785.57599
PM7_Electronic_Energy_ev	-17350.50563
PM7_Dipole_Debye	14.24413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.023
PM7_LUMO_Energy_ev	-5.725
PM7_COSMO_Area_square_ang	250.79
PM7_COSMO_Volue_cubic_ang	260.81
PM7_Electron_Affinity_ev	5.725
PM7_Ionization_Energy_ev	13.023
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-9.374
PM7_Electronigativity_ev	9.374
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	12.04054206631954
OPENEYE_Name	1,1-dioxo-~{N}-propyl-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-amine
SMILES	c1c[nH+]cc2c1NC(=NS2(=O)=O)NCCC
Canonical_SMILES	CCCNC1=NS(=O)(=O)c2c(N1)cc[nH+]c2
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/h10-12H/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:7,8,1,9,2,3,4,5,6,10,13,12,11,14,15,16/E:(14,15)/F:m/E:m/CRV:16.6/rA:29nCCCCCCCCCN+NNNOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s2d3;d6;s4s6;s6s9;;;s5s11d14d15;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s12;s13;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.3328,-3.5059,0;4.3354,-2.5059,0;4.3381,-1.5059,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;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;3.8328,-3.5046,0;4.8328,-3.5072,0;4.3314,-4.0059,0;4.8354,-2.5072,0;3.8354,-2.5046,0;4.8381,-1.5072,0;3.8381,-1.5046,0;2.6012,-1.0032,0;4.7745,-.2571,0;-.4338,1.2544,0;
Duplicates	CHEMBL102062_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102062_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102062_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102062_p7_t0.sdf