CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110103 (10896)

Formula C₁₀H₁₀N₂O₃S

MW 238.26

InChIKey FDZKIUSISGQSFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

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 1.39

logP 2.6

PSA 81.44

MR 56.168

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.0602

PM7_Total_Energy_ev -2795.39589

PM7_Electronic_Energy_ev -16443.7531

PM7_Dipole_Debye 3.58697

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.19

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 241.98

PM7_COSMO_Volue_cubic_ang 259.66

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 10.19

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -5.702

PM7_Electronigativity_ev 5.702

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 3.6221929590017825

OPENEYE_Name 3-methyl-4-(p-tolylsulfonyl)-1,2,5-oxadiazole

SMILES c1cc(ccc1C)S(=O)(=O)c2c(non2)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)c1nonc1C

InChI 1/C10H10N2O3S/c1-7-3-5-9(6-4-7)16(13,14)10-8(2)11-15-12-10/h3-6H,1-2H3

InChI_3D 1S/C10H10N2O3S/c1-7-3-5-9(6-4-7)16(13,14)10-8(2)11-15-12-10/h3-6H,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,4,5,7,6,8,11,12,13,14,15,16/E:(3,4)(5,6)(13,14)/CRV:16.6/rA:26nCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s7;d7;d8;;;s11s12;s6s8d13d14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;/rC:2.3605,-3.3535,0;3.7653,-2.3354,0;1.7706,-2.5396,0;3.1755,-1.5215,0;3.3548,-3.2473,0;2.1751,-1.6195,0;;1.0015,0,0;3.9416,-4.057,0;-.5888,-.8082,0;-.3065,.9518,0;1.3133,.9518,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;1.5883,-.8097,0;2.1572,-3.8104,0;4.2627,-2.2845,0;1.2734,-2.5927,0;3.3807,-1.0656,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;

Duplicates CHEMBL110103

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110103.sdf

Formula	C₁₀H₁₀N₂O₃S
MW	238.26
InChIKey	FDZKIUSISGQSFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
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	1.39
logP	2.6
PSA	81.44
MR	56.168
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.0602
PM7_Total_Energy_ev	-2795.39589
PM7_Electronic_Energy_ev	-16443.7531
PM7_Dipole_Debye	3.58697
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.19
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	241.98
PM7_COSMO_Volue_cubic_ang	259.66
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	10.19
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-5.702
PM7_Electronigativity_ev	5.702
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	3.6221929590017825
OPENEYE_Name	3-methyl-4-(p-tolylsulfonyl)-1,2,5-oxadiazole
SMILES	c1cc(ccc1C)S(=O)(=O)c2c(non2)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)c1nonc1C
InChI	1/C10H10N2O3S/c1-7-3-5-9(6-4-7)16(13,14)10-8(2)11-15-12-10/h3-6H,1-2H3
InChI_3D	1S/C10H10N2O3S/c1-7-3-5-9(6-4-7)16(13,14)10-8(2)11-15-12-10/h3-6H,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,4,5,7,6,8,11,12,13,14,15,16/E:(3,4)(5,6)(13,14)/CRV:16.6/rA:26nCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5;s7;d7;d8;;;s11s12;s6s8d13d14;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;/rC:2.3605,-3.3535,0;3.7653,-2.3354,0;1.7706,-2.5396,0;3.1755,-1.5215,0;3.3548,-3.2473,0;2.1751,-1.6195,0;;1.0015,0,0;3.9416,-4.057,0;-.5888,-.8082,0;-.3065,.9518,0;1.3133,.9518,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;1.5883,-.8097,0;2.1572,-3.8104,0;4.2627,-2.2845,0;1.2734,-2.5927,0;3.3807,-1.0656,0;3.5368,-4.3505,0;4.3465,-3.7636,0;4.2351,-4.4619,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;
Duplicates	CHEMBL110103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110103.sdf