CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112403 (13599)

Formula C₅H₈N₂O₃S

MW 176.19

InChIKey CDMPVNKBFKEZMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.2524

PSA 81.44

MR 37.165

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.12113

PM7_Total_Energy_ev -2154.47258

PM7_Electronic_Energy_ev -10542.44573

PM7_Dipole_Debye 2.13986

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.208

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 184.44

PM7_COSMO_Volue_cubic_ang 188.28

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 11.208

PM7_Energy_Gap_ev 9.859

PM7_Global_Hardness_ev 4.9295

PM7_Global_Softness_ev 0.20286033066233897

PM7_Chemical_Potential_ev -6.2785

PM7_Electronigativity_ev 6.2785

PM7_Back_Donation_Energy_ev -1.232375

PM7_Electrophilicity_ev 3.9983327162998274

OPENEYE_Name 3-ethylsulfonyl-4-methyl-1,2,5-oxadiazole

SMILES c1(c(non1)S(=O)(=O)CC)C

Canonical_SMILES CCS(=O)(=O)c1nonc1C

InChI 1/C5H8N2O3S/c1-3-11(8,9)5-4(2)6-10-7-5/h3H2,1-2H3

InChI_3D 1S/C5H8N2O3S/c1-3-11(8,9)5-4(2)6-10-7-5/h3H2,1-2H3

AuxInfo 1/0/N:4,3,5,1,2,6,7,8,9,10,11/E:(8,9)/CRV:11.6/rA:19nCCCCCNNOOOSHHHHHHHH/rB:s1;s1;;s4;d1;d2;;;s6s7;s2s5d8d9;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;1.0015,0,0;-.5888,-.8082,0;2.7619,-2.4292,0;2.1751,-1.6195,0;-.3065,.9518,0;1.3133,.9518,0;2.398,-.2229,0;.7786,-1.3965,0;.5008,1.5426,0;1.5883,-.8097,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;3.1668,-2.1358,0;2.3571,-2.7226,0;3.0553,-2.834,0;1.7703,-1.9129,0;2.58,-1.326,0;

Duplicates CHEMBL112403

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112403.sdf

Formula	C₅H₈N₂O₃S
MW	176.19
InChIKey	CDMPVNKBFKEZMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.2524
PSA	81.44
MR	37.165
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.12113
PM7_Total_Energy_ev	-2154.47258
PM7_Electronic_Energy_ev	-10542.44573
PM7_Dipole_Debye	2.13986
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.208
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	184.44
PM7_COSMO_Volue_cubic_ang	188.28
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	11.208
PM7_Energy_Gap_ev	9.859
PM7_Global_Hardness_ev	4.9295
PM7_Global_Softness_ev	0.20286033066233897
PM7_Chemical_Potential_ev	-6.2785
PM7_Electronigativity_ev	6.2785
PM7_Back_Donation_Energy_ev	-1.232375
PM7_Electrophilicity_ev	3.9983327162998274
OPENEYE_Name	3-ethylsulfonyl-4-methyl-1,2,5-oxadiazole
SMILES	c1(c(non1)S(=O)(=O)CC)C
Canonical_SMILES	CCS(=O)(=O)c1nonc1C
InChI	1/C5H8N2O3S/c1-3-11(8,9)5-4(2)6-10-7-5/h3H2,1-2H3
InChI_3D	1S/C5H8N2O3S/c1-3-11(8,9)5-4(2)6-10-7-5/h3H2,1-2H3
AuxInfo	1/0/N:4,3,5,1,2,6,7,8,9,10,11/E:(8,9)/CRV:11.6/rA:19nCCCCCNNOOOSHHHHHHHH/rB:s1;s1;;s4;d1;d2;;;s6s7;s2s5d8d9;s3;s3;s3;s4;s4;s4;s5;s5;/rC:;1.0015,0,0;-.5888,-.8082,0;2.7619,-2.4292,0;2.1751,-1.6195,0;-.3065,.9518,0;1.3133,.9518,0;2.398,-.2229,0;.7786,-1.3965,0;.5008,1.5426,0;1.5883,-.8097,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;3.1668,-2.1358,0;2.3571,-2.7226,0;3.0553,-2.834,0;1.7703,-1.9129,0;2.58,-1.326,0;
Duplicates	CHEMBL112403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112403.sdf