CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100293_p7 (315)

Formula C₁₀H₁₆N₃O₂S

MW 242.32

InChIKey GRQFPHLGRKLGII-RBHQPWGPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 4

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 1.68

logP 1.8312

PSA 71.93

MR 69.5844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.1719

PM7_Total_Energy_ev -2763.34288

PM7_Electronic_Energy_ev -18121.00764

PM7_Dipole_Debye 9.14522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.416

PM7_LUMO_Energy_ev -5.282

PM7_COSMO_Area_square_ang 254.15

PM7_COSMO_Volue_cubic_ang 277.24

PM7_Electron_Affinity_ev 5.282

PM7_Ionization_Energy_ev 13.416

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -9.349

PM7_Electronigativity_ev 9.349

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 10.745488197688713

OPENEYE_Name 4-butyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide

SMILES c1c[nH+]cc2c1N(CNS2(=O)=O)CCCC

Canonical_SMILES CCCCN1CNS(=O)(=O)c2c1cc[nH+]c2

InChI 1/C10H15N3O2S/c1-2-3-6-13-8-12-16(14,15)10-7-11-5-4-9(10)13/h4-5,7,12H,2-3,6,8H2,1H3/p+1/fC10H16N3O2S/h11H/q+1

InChI_3D 1S/C10H15N3O2S/c1-2-3-6-13-8-12-16(14,15)10-7-11-5-4-9(10)13/h4-5,7,12H,2-3,6,8H2,1H3/p+1

AuxInfo 1/1/N:7,8,9,1,2,10,3,6,4,5,11,12,13,14,15,16/E:(14,15)/F:m/E:m/CRV:16.6/rA:32cCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s9;s2d3;s6;s4s6s10;;;s5s12d14d15;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s11;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5916,-4.5032,0;2.5944,-3.5032,0;2.5971,-2.5032,0;2.5999,-1.5032,0;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;3.9687,.0821,0;3.6456,-.474,0;2.0916,-4.5018,0;3.0916,-4.5046,0;2.5902,-5.0032,0;2.0944,-3.5018,0;3.0944,-3.5046,0;2.0971,-2.5018,0;3.0971,-2.5046,0;2.0999,-1.5018,0;3.0998,-1.5046,0;3.911,1.2524,0;-.4338,1.2544,0;

Duplicates CHEMBL100293_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100293_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100293_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100293_p7.sdf

Formula	C₁₀H₁₆N₃O₂S
MW	242.32
InChIKey	GRQFPHLGRKLGII-RBHQPWGPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	4
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	1.68
logP	1.8312
PSA	71.93
MR	69.5844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.1719
PM7_Total_Energy_ev	-2763.34288
PM7_Electronic_Energy_ev	-18121.00764
PM7_Dipole_Debye	9.14522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.416
PM7_LUMO_Energy_ev	-5.282
PM7_COSMO_Area_square_ang	254.15
PM7_COSMO_Volue_cubic_ang	277.24
PM7_Electron_Affinity_ev	5.282
PM7_Ionization_Energy_ev	13.416
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-9.349
PM7_Electronigativity_ev	9.349
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	10.745488197688713
OPENEYE_Name	4-butyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1N(CNS2(=O)=O)CCCC
Canonical_SMILES	CCCCN1CNS(=O)(=O)c2c1cc[nH+]c2
InChI	1/C10H15N3O2S/c1-2-3-6-13-8-12-16(14,15)10-7-11-5-4-9(10)13/h4-5,7,12H,2-3,6,8H2,1H3/p+1/fC10H16N3O2S/h11H/q+1
InChI_3D	1S/C10H15N3O2S/c1-2-3-6-13-8-12-16(14,15)10-7-11-5-4-9(10)13/h4-5,7,12H,2-3,6,8H2,1H3/p+1
AuxInfo	1/1/N:7,8,9,1,2,10,3,6,4,5,11,12,13,14,15,16/E:(14,15)/F:m/E:m/CRV:16.6/rA:32cCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s9;s2d3;s6;s4s6s10;;;s5s12d14d15;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s11;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5916,-4.5032,0;2.5944,-3.5032,0;2.5971,-2.5032,0;2.5999,-1.5032,0;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;3.9687,.0821,0;3.6456,-.474,0;2.0916,-4.5018,0;3.0916,-4.5046,0;2.5902,-5.0032,0;2.0944,-3.5018,0;3.0944,-3.5046,0;2.0971,-2.5018,0;3.0971,-2.5046,0;2.0999,-1.5018,0;3.0998,-1.5046,0;3.911,1.2524,0;-.4338,1.2544,0;
Duplicates	CHEMBL100293_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100293_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100293_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100293_p7.sdf