CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112047_t0 (13170)

Formula C₁₀H₁₀N₂O₅S

MW 270.26

InChIKey JJMPEYFMJOYVAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.2251

PSA 102.94

MR 59.8387

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.40425

PM7_Total_Energy_ev -3383.86607

PM7_Electronic_Energy_ev -20729.18211

PM7_Dipole_Debye 4.121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 256.71

PM7_COSMO_Volue_cubic_ang 280.89

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -5.4705

PM7_Electronigativity_ev 5.4705

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 3.5186796296296294

OPENEYE_Name 3-(4-methoxyphenyl)sulfonyl-4-methyl-2-oxido-1,2,5-oxadiazol-2-ium

SMILES c1cc(ccc1OC)S(=O)(=O)c2c(no[n+]2[O-])C

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)c1c(C)non1O

InChI 1/C10H10N2O5S/c1-7-10(12(13)17-11-7)18(14,15)9-5-3-8(16-2)4-6-9/h3-6H,1-2H3

InChI_3D 1S/C10H11N2O5S/c1-7-10(12(13)17-11-7)18(14,15)9-5-3-8(16-2)4-6-9/h3-6,13H,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,4,7,5,6,8,11,12,13,14,15,17,16,18/E:(3,4)(5,6)(14,15)/CRV:12.5,18.6/rA:28nCCCCCCCCCCNN+O-OOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;d7;d8;s12;;;s11s12;s5s10;s6s8d14d15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;/rC:3.7653,-2.3354,0;2.3605,-3.3535,0;3.1755,-1.5215,0;1.7706,-2.5396,0;3.3548,-3.2473,0;2.1751,-1.6195,0;;1.0015,0,0;-.5888,-.8082,0;3.5338,-4.9701,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.398,-.2229,0;.7786,-1.3965,0;.5008,1.5426,0;3.9416,-4.057,0;1.5883,-.8097,0;4.2627,-2.2845,0;2.1572,-3.8104,0;3.3807,-1.0656,0;1.2734,-2.5927,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;3.0773,-4.7662,0;3.9903,-5.174,0;3.3299,-5.4266,0;

Duplicates CHEMBL112047_t0;CHEMBL112047_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112047_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112047_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112047_t0.sdf

Formula	C₁₀H₁₀N₂O₅S
MW	270.26
InChIKey	JJMPEYFMJOYVAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.2251
PSA	102.94
MR	59.8387
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.40425
PM7_Total_Energy_ev	-3383.86607
PM7_Electronic_Energy_ev	-20729.18211
PM7_Dipole_Debye	4.121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	256.71
PM7_COSMO_Volue_cubic_ang	280.89
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-5.4705
PM7_Electronigativity_ev	5.4705
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	3.5186796296296294
OPENEYE_Name	3-(4-methoxyphenyl)sulfonyl-4-methyl-2-oxido-1,2,5-oxadiazol-2-ium
SMILES	c1cc(ccc1OC)S(=O)(=O)c2c(no[n+]2[O-])C
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)c1c(C)non1O
InChI	1/C10H10N2O5S/c1-7-10(12(13)17-11-7)18(14,15)9-5-3-8(16-2)4-6-9/h3-6H,1-2H3
InChI_3D	1S/C10H11N2O5S/c1-7-10(12(13)17-11-7)18(14,15)9-5-3-8(16-2)4-6-9/h3-6,13H,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,4,7,5,6,8,11,12,13,14,15,17,16,18/E:(3,4)(5,6)(14,15)/CRV:12.5,18.6/rA:28nCCCCCCCCCCNN+O-OOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;d7;d8;s12;;;s11s12;s5s10;s6s8d14d15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;/rC:3.7653,-2.3354,0;2.3605,-3.3535,0;3.1755,-1.5215,0;1.7706,-2.5396,0;3.3548,-3.2473,0;2.1751,-1.6195,0;;1.0015,0,0;-.5888,-.8082,0;3.5338,-4.9701,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.398,-.2229,0;.7786,-1.3965,0;.5008,1.5426,0;3.9416,-4.057,0;1.5883,-.8097,0;4.2627,-2.2845,0;2.1572,-3.8104,0;3.3807,-1.0656,0;1.2734,-2.5927,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;3.0773,-4.7662,0;3.9903,-5.174,0;3.3299,-5.4266,0;
Duplicates	CHEMBL112047_t0;CHEMBL112047_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112047_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112047_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112047_t0.sdf