CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100916_s0_p7 (966)

Formula C₈H₁₂N₃O₂S

MW 214.26

InChIKey WHKQNZOJJYEVAX-LQXUALOYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.4882

PSA 80.72

MR 59.8761

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.95309

PM7_Total_Energy_ev -2463.63573

PM7_Electronic_Energy_ev -14772.28368

PM7_Dipole_Debye 11.61785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.917

PM7_LUMO_Energy_ev -5.478

PM7_COSMO_Area_square_ang 219.09

PM7_COSMO_Volue_cubic_ang 232.01

PM7_Electron_Affinity_ev 5.478

PM7_Ionization_Energy_ev 13.917

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -9.6975

PM7_Electronigativity_ev 9.6975

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 11.143678901528617

OPENEYE_Name (3~{S})-3-ethyl-3,4-dihydro-2~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide

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

Canonical_SMILES CC[C@H]1Nc2cc[nH+]cc2S(=O)(=O)N1

InChI 1/C8H11N3O2S/c1-2-8-10-6-3-4-9-5-7(6)14(12,13)11-8/h3-5,8,10-11H,2H2,1H3/p+1/fC8H12N3O2S/h9H/q+1

InChI_3D 1S/C8H11N3O2S/c1-2-8-10-6-3-4-9-5-7(6)14(12,13)11-8/h3-5,8,10-11H,2H2,1H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,9,10,11,12,13,14/E:(12,13)/F:m/E:m/CRV:14.6/rA:26cCCCCCCCCN+NNOOSHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s6s7;s2d3;s4s6;s6;;;s5s11d12d13;s1;s2;s3;s6;s7;s7;s7;s8;s8;s10;s11;s9;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.4085,-2.5907,0;4.0695,-1.6499,0;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;3.9687,.0821,0;3.9382,-2.7602,0;4.8789,-2.4212,0;4.5781,-3.0611,0;3.5991,-1.8195,0;4.5399,-1.4804,0;2.6012,-1.0032,0;3.911,1.2524,0;-.4338,1.2544,0;

Duplicates CHEMBL100916_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100916_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100916_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100916_s0_p7.sdf

Formula	C₈H₁₂N₃O₂S
MW	214.26
InChIKey	WHKQNZOJJYEVAX-LQXUALOYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.4882
PSA	80.72
MR	59.8761
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.95309
PM7_Total_Energy_ev	-2463.63573
PM7_Electronic_Energy_ev	-14772.28368
PM7_Dipole_Debye	11.61785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.917
PM7_LUMO_Energy_ev	-5.478
PM7_COSMO_Area_square_ang	219.09
PM7_COSMO_Volue_cubic_ang	232.01
PM7_Electron_Affinity_ev	5.478
PM7_Ionization_Energy_ev	13.917
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-9.6975
PM7_Electronigativity_ev	9.6975
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	11.143678901528617
OPENEYE_Name	(3~{S})-3-ethyl-3,4-dihydro-2~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1NC(NS2(=O)=O)CC
Canonical_SMILES	CC[C@H]1Nc2cc[nH+]cc2S(=O)(=O)N1
InChI	1/C8H11N3O2S/c1-2-8-10-6-3-4-9-5-7(6)14(12,13)11-8/h3-5,8,10-11H,2H2,1H3/p+1/fC8H12N3O2S/h9H/q+1
InChI_3D	1S/C8H11N3O2S/c1-2-8-10-6-3-4-9-5-7(6)14(12,13)11-8/h3-5,8,10-11H,2H2,1H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,9,10,11,12,13,14/E:(12,13)/F:m/E:m/CRV:14.6/rA:26cCCCCCCCCN+NNOOSHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s6s7;s2d3;s4s6;s6;;;s5s11d12d13;s1;s2;s3;s6;s7;s7;s7;s8;s8;s10;s11;s9;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.4085,-2.5907,0;4.0695,-1.6499,0;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;3.9687,.0821,0;3.9382,-2.7602,0;4.8789,-2.4212,0;4.5781,-3.0611,0;3.5991,-1.8195,0;4.5399,-1.4804,0;2.6012,-1.0032,0;3.911,1.2524,0;-.4338,1.2544,0;
Duplicates	CHEMBL100916_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100916_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100916_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100916_s0_p7.sdf