CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100639_p0 (682)

Formula C₆H₆N₄O₂S

MW 198.2

InChIKey ACBJUYCGPOQJND-HDAMEQSMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 0.8652

PSA 105.82

MR 52.3691

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.56173

PM7_Total_Energy_ev -2329.27494

PM7_Electronic_Energy_ev -12328.40355

PM7_Dipole_Debye 10.49165

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.221

PM7_LUMO_Energy_ev -0.999

PM7_COSMO_Area_square_ang 189.89

PM7_COSMO_Volue_cubic_ang 194.21

PM7_Electron_Affinity_ev 0.999

PM7_Ionization_Energy_ev 10.221

PM7_Energy_Gap_ev 9.222

PM7_Global_Hardness_ev 4.611

PM7_Global_Softness_ev 0.2168726957276079

PM7_Chemical_Potential_ev -5.61

PM7_Electronigativity_ev 5.61

PM7_Back_Donation_Energy_ev -1.15275

PM7_Electrophilicity_ev 3.4127195836044244

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

SMILES c1cncc2c1NC(=NS2(=O)=O)N

Canonical_SMILES NC1=NS(=O)(=O)c2c(N1)ccnc2

InChI 1/C6H6N4O2S/c7-6-9-4-1-2-8-3-5(4)13(11,12)10-6/h1-3H,(H3,7,9,10)/f/h9H,7H2

InChI_3D 1S/C6H6N4O2S/c7-6-9-4-1-2-8-3-5(4)13(11,12)10-6/h1-3H,(H3,7,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,10,7,9,8,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:19nCCCCCCNNNNOOSHHHHHH/rB:d1;;s1;s3d4;;s2d3;d6;s4s6;s6;;;s5s8d11d12;s1;s2;s3;s9;s10;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;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;2.6012,-1.0032,0;4.7745,-.2571,0;4.3394,-1.0059,0;

Duplicates CHEMBL100639_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100639_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100639_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100639_p0.sdf

Formula	C₆H₆N₄O₂S
MW	198.2
InChIKey	ACBJUYCGPOQJND-HDAMEQSMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	0.8652
PSA	105.82
MR	52.3691
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.56173
PM7_Total_Energy_ev	-2329.27494
PM7_Electronic_Energy_ev	-12328.40355
PM7_Dipole_Debye	10.49165
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.221
PM7_LUMO_Energy_ev	-0.999
PM7_COSMO_Area_square_ang	189.89
PM7_COSMO_Volue_cubic_ang	194.21
PM7_Electron_Affinity_ev	0.999
PM7_Ionization_Energy_ev	10.221
PM7_Energy_Gap_ev	9.222
PM7_Global_Hardness_ev	4.611
PM7_Global_Softness_ev	0.2168726957276079
PM7_Chemical_Potential_ev	-5.61
PM7_Electronigativity_ev	5.61
PM7_Back_Donation_Energy_ev	-1.15275
PM7_Electrophilicity_ev	3.4127195836044244
OPENEYE_Name	1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-3-amine
SMILES	c1cncc2c1NC(=NS2(=O)=O)N
Canonical_SMILES	NC1=NS(=O)(=O)c2c(N1)ccnc2
InChI	1/C6H6N4O2S/c7-6-9-4-1-2-8-3-5(4)13(11,12)10-6/h1-3H,(H3,7,9,10)/f/h9H,7H2
InChI_3D	1S/C6H6N4O2S/c7-6-9-4-1-2-8-3-5(4)13(11,12)10-6/h1-3H,(H3,7,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,10,7,9,8,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:19nCCCCCCNNNNOOSHHHHHH/rB:d1;;s1;s3d4;;s2d3;d6;s4s6;s6;;;s5s8d11d12;s1;s2;s3;s9;s10;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;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;2.6012,-1.0032,0;4.7745,-.2571,0;4.3394,-1.0059,0;
Duplicates	CHEMBL100639_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100639_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100639_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100639_p0.sdf