CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100639_p7 (683)

Formula C₆H₇N₄O₂S

MW 199.21

InChIKey ACBJUYCGPOQJND-YSXVVLLFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 0.2843

PSA 107.07

MR 53.2638

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.45692

PM7_Total_Energy_ev -2335.74443

PM7_Electronic_Energy_ev -12619.19316

PM7_Dipole_Debye 13.60801

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.764

PM7_LUMO_Energy_ev -5.924

PM7_COSMO_Area_square_ang 191.48

PM7_COSMO_Volue_cubic_ang 195.78

PM7_Electron_Affinity_ev 5.924

PM7_Ionization_Energy_ev 13.764

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -9.844

PM7_Electronigativity_ev 9.844

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 12.36024693877551

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

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

Canonical_SMILES NC1=NS(=O)(=O)c2c(N1)cc[nH+]c2

InChI 1/C6H6N4O2S/c7-6-9-4-1-2-8-3-5(4)13(11,12)10-6/h1-3H,(H3,7,9,10)/p+1/fC6H7N4O2S/h8-9H,7H2/q+1

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)/p+1

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:20nCCCCCCN+NNNOOSHHHHHHH/rB:d1;;s1;s3d4;;s2d3;d6;s4s6;s6;;;s5s8d11d12;s1;s2;s3;s9;s10;s10;s7;/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;-.4338,1.2544,0;

Duplicates CHEMBL100639_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100639_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100639_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100639_p7.sdf

Formula	C₆H₇N₄O₂S
MW	199.21
InChIKey	ACBJUYCGPOQJND-YSXVVLLFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	0.2843
PSA	107.07
MR	53.2638
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.45692
PM7_Total_Energy_ev	-2335.74443
PM7_Electronic_Energy_ev	-12619.19316
PM7_Dipole_Debye	13.60801
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.764
PM7_LUMO_Energy_ev	-5.924
PM7_COSMO_Area_square_ang	191.48
PM7_COSMO_Volue_cubic_ang	195.78
PM7_Electron_Affinity_ev	5.924
PM7_Ionization_Energy_ev	13.764
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-9.844
PM7_Electronigativity_ev	9.844
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	12.36024693877551
OPENEYE_Name	1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-amine
SMILES	c1c[nH+]cc2c1NC(=NS2(=O)=O)N
Canonical_SMILES	NC1=NS(=O)(=O)c2c(N1)cc[nH+]c2
InChI	1/C6H6N4O2S/c7-6-9-4-1-2-8-3-5(4)13(11,12)10-6/h1-3H,(H3,7,9,10)/p+1/fC6H7N4O2S/h8-9H,7H2/q+1
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)/p+1
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:20nCCCCCCN+NNNOOSHHHHHHH/rB:d1;;s1;s3d4;;s2d3;d6;s4s6;s6;;;s5s8d11d12;s1;s2;s3;s9;s10;s10;s7;/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;-.4338,1.2544,0;
Duplicates	CHEMBL100639_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100639_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100639_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100639_p7.sdf