CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100342_p7 (366)

Formula C₇H₈N₃O₂S

MW 198.22

InChIKey NKKREMMBGZRZTR-YTAWKVFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 0.6877

PSA 81.05

MR 55.3634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.42178

PM7_Total_Energy_ev -2286.07092

PM7_Electronic_Energy_ev -12518.51722

PM7_Dipole_Debye 13.40607

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.181

PM7_LUMO_Energy_ev -5.971

PM7_COSMO_Area_square_ang 197.77

PM7_COSMO_Volue_cubic_ang 203.54

PM7_Electron_Affinity_ev 5.971

PM7_Ionization_Energy_ev 14.181

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -10.076

PM7_Electronigativity_ev 10.076

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 12.366111571254567

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

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

Canonical_SMILES CC1=NS(=O)(=O)c2c(N1)cc[nH+]c2

InChI 1/C7H7N3O2S/c1-5-9-6-2-3-8-4-7(6)13(11,12)10-5/h2-4H,1H3,(H,9,10)/p+1/fC7H8N3O2S/h8-9H/q+1

InChI_3D 1S/C7H7N3O2S/c1-5-9-6-2-3-8-4-7(6)13(11,12)10-5/h2-4H,1H3,(H,9,10)/p+1

AuxInfo 1/1/N:7,1,2,3,6,4,5,8,10,9,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:21nCCCCCCCN+NNOOSHHHHHHHH/rB:d1;;s1;s3d4;;s6;s2d3;d6;s4s6;;;s5s9d11d12;s1;s2;s3;s7;s7;s7;s10;s8;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.3408,-.5059,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;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;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;2.6012,-1.0032,0;-.4338,1.2544,0;

Duplicates CHEMBL100342_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p7.sdf

Formula	C₇H₈N₃O₂S
MW	198.22
InChIKey	NKKREMMBGZRZTR-YTAWKVFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	0.6877
PSA	81.05
MR	55.3634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.42178
PM7_Total_Energy_ev	-2286.07092
PM7_Electronic_Energy_ev	-12518.51722
PM7_Dipole_Debye	13.40607
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.181
PM7_LUMO_Energy_ev	-5.971
PM7_COSMO_Area_square_ang	197.77
PM7_COSMO_Volue_cubic_ang	203.54
PM7_Electron_Affinity_ev	5.971
PM7_Ionization_Energy_ev	14.181
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-10.076
PM7_Electronigativity_ev	10.076
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	12.366111571254567
OPENEYE_Name	3-methyl-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1NC(=NS2(=O)=O)C
Canonical_SMILES	CC1=NS(=O)(=O)c2c(N1)cc[nH+]c2
InChI	1/C7H7N3O2S/c1-5-9-6-2-3-8-4-7(6)13(11,12)10-5/h2-4H,1H3,(H,9,10)/p+1/fC7H8N3O2S/h8-9H/q+1
InChI_3D	1S/C7H7N3O2S/c1-5-9-6-2-3-8-4-7(6)13(11,12)10-5/h2-4H,1H3,(H,9,10)/p+1
AuxInfo	1/1/N:7,1,2,3,6,4,5,8,10,9,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:21nCCCCCCCN+NNOOSHHHHHHHH/rB:d1;;s1;s3d4;;s6;s2d3;d6;s4s6;;;s5s9d11d12;s1;s2;s3;s7;s7;s7;s10;s8;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.3408,-.5059,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;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;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;2.6012,-1.0032,0;-.4338,1.2544,0;
Duplicates	CHEMBL100342_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p7.sdf