CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100552_p7 (572)

Formula C₉H₁₄N₃O₂S

MW 228.29

InChIKey BOZCWNNBVGPZGB-FRUAREMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 3

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 1.19

logP 1.4411

PSA 71.93

MR 64.7774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.30282

PM7_Total_Energy_ev -2613.38159

PM7_Electronic_Energy_ev -16522.22393

PM7_Dipole_Debye 9.64298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.446

PM7_LUMO_Energy_ev -5.302

PM7_COSMO_Area_square_ang 234.14

PM7_COSMO_Volue_cubic_ang 255.56

PM7_Electron_Affinity_ev 5.302

PM7_Ionization_Energy_ev 13.446

PM7_Energy_Gap_ev 8.144

PM7_Global_Hardness_ev 4.072

PM7_Global_Softness_ev 0.2455795677799607

PM7_Chemical_Potential_ev -9.374

PM7_Electronigativity_ev 9.374

PM7_Back_Donation_Energy_ev -1.018

PM7_Electrophilicity_ev 10.789768664047152

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

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

Canonical_SMILES CCCN1CNS(=O)(=O)c2c1cc[nH+]c2

InChI 1/C9H13N3O2S/c1-2-5-12-7-11-15(13,14)9-6-10-4-3-8(9)12/h3-4,6,11H,2,5,7H2,1H3/p+1/fC9H14N3O2S/h10H/q+1

InChI_3D 1S/C9H13N3O2S/c1-2-5-12-7-11-15(13,14)9-6-10-4-3-8(9)12/h3-4,6,11H,2,5,7H2,1H3/p+1

AuxInfo 1/1/N:7,8,1,2,9,3,6,4,5,10,11,12,13,14,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:29cCCCCCCCCCN+NNOOSHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s2d3;s6;s4s6s9;;;s5s11d13d14;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;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;2.0944,-3.5018,0;3.0943,-3.5046,0;2.593,-4.0032,0;3.0971,-2.5046,0;2.0971,-2.5018,0;3.0998,-1.5046,0;2.0999,-1.5018,0;3.911,1.2524,0;-.4338,1.2544,0;

Duplicates CHEMBL100552_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100552_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100552_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100552_p7.sdf

Formula	C₉H₁₄N₃O₂S
MW	228.29
InChIKey	BOZCWNNBVGPZGB-FRUAREMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	3
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	1.19
logP	1.4411
PSA	71.93
MR	64.7774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.30282
PM7_Total_Energy_ev	-2613.38159
PM7_Electronic_Energy_ev	-16522.22393
PM7_Dipole_Debye	9.64298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.446
PM7_LUMO_Energy_ev	-5.302
PM7_COSMO_Area_square_ang	234.14
PM7_COSMO_Volue_cubic_ang	255.56
PM7_Electron_Affinity_ev	5.302
PM7_Ionization_Energy_ev	13.446
PM7_Energy_Gap_ev	8.144
PM7_Global_Hardness_ev	4.072
PM7_Global_Softness_ev	0.2455795677799607
PM7_Chemical_Potential_ev	-9.374
PM7_Electronigativity_ev	9.374
PM7_Back_Donation_Energy_ev	-1.018
PM7_Electrophilicity_ev	10.789768664047152
OPENEYE_Name	4-propyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1N(CNS2(=O)=O)CCC
Canonical_SMILES	CCCN1CNS(=O)(=O)c2c1cc[nH+]c2
InChI	1/C9H13N3O2S/c1-2-5-12-7-11-15(13,14)9-6-10-4-3-8(9)12/h3-4,6,11H,2,5,7H2,1H3/p+1/fC9H14N3O2S/h10H/q+1
InChI_3D	1S/C9H13N3O2S/c1-2-5-12-7-11-15(13,14)9-6-10-4-3-8(9)12/h3-4,6,11H,2,5,7H2,1H3/p+1
AuxInfo	1/1/N:7,8,1,2,9,3,6,4,5,10,11,12,13,14,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:29cCCCCCCCCCN+NNOOSHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s2d3;s6;s4s6s9;;;s5s11d13d14;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;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;2.0944,-3.5018,0;3.0943,-3.5046,0;2.593,-4.0032,0;3.0971,-2.5046,0;2.0971,-2.5018,0;3.0998,-1.5046,0;2.0999,-1.5018,0;3.911,1.2524,0;-.4338,1.2544,0;
Duplicates	CHEMBL100552_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100552_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100552_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100552_p7.sdf