CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111992 (13111)

Formula C₁₀H₁₀N₂O₄S

MW 254.26

InChIKey VPCUSVBCDLPGIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 2.3002

PSA 90.67

MR 57.694

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.60726

PM7_Total_Energy_ev -3090.22103

PM7_Electronic_Energy_ev -18280.86572

PM7_Dipole_Debye 3.88907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 252.21

PM7_COSMO_Volue_cubic_ang 270.51

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 8.505

PM7_Global_Hardness_ev 4.2525

PM7_Global_Softness_ev 0.23515579071134626

PM7_Chemical_Potential_ev -5.4695

PM7_Electronigativity_ev 5.4695

PM7_Back_Donation_Energy_ev -1.063125

PM7_Electrophilicity_ev 3.5173933274544384

OPENEYE_Name 3-(4-methoxyphenyl)sulfonyl-4-methyl-1,2,5-oxadiazole

SMILES c1cc(ccc1OC)S(=O)(=O)c2c(non2)C

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)c1nonc1C

InChI 1/C10H10N2O4S/c1-7-10(12-16-11-7)17(13,14)9-5-3-8(15-2)4-6-9/h3-6H,1-2H3

InChI_3D 1S/C10H10N2O4S/c1-7-10(12-16-11-7)17(13,14)9-5-3-8(15-2)4-6-9/h3-6H,1-2H3

AuxInfo 1/0/N:9,10,1,2,3,4,7,5,6,8,11,12,13,14,16,15,17/E:(3,4)(5,6)(13,14)/CRV:17.6/rA:27nCCCCCCCCCCNNOOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;d7;d8;;;s11s12;s5s10;s6s8d13d14;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;2.398,-.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 CHEMBL111992

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111992.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111992.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111992.sdf

Formula	C₁₀H₁₀N₂O₄S
MW	254.26
InChIKey	VPCUSVBCDLPGIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	2.3002
PSA	90.67
MR	57.694
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.60726
PM7_Total_Energy_ev	-3090.22103
PM7_Electronic_Energy_ev	-18280.86572
PM7_Dipole_Debye	3.88907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	252.21
PM7_COSMO_Volue_cubic_ang	270.51
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	8.505
PM7_Global_Hardness_ev	4.2525
PM7_Global_Softness_ev	0.23515579071134626
PM7_Chemical_Potential_ev	-5.4695
PM7_Electronigativity_ev	5.4695
PM7_Back_Donation_Energy_ev	-1.063125
PM7_Electrophilicity_ev	3.5173933274544384
OPENEYE_Name	3-(4-methoxyphenyl)sulfonyl-4-methyl-1,2,5-oxadiazole
SMILES	c1cc(ccc1OC)S(=O)(=O)c2c(non2)C
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)c1nonc1C
InChI	1/C10H10N2O4S/c1-7-10(12-16-11-7)17(13,14)9-5-3-8(15-2)4-6-9/h3-6H,1-2H3
InChI_3D	1S/C10H10N2O4S/c1-7-10(12-16-11-7)17(13,14)9-5-3-8(15-2)4-6-9/h3-6H,1-2H3
AuxInfo	1/0/N:9,10,1,2,3,4,7,5,6,8,11,12,13,14,16,15,17/E:(3,4)(5,6)(13,14)/CRV:17.6/rA:27nCCCCCCCCCCNNOOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;d7;d8;;;s11s12;s5s10;s6s8d13d14;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;2.398,-.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	CHEMBL111992
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111992.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111992.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111992.sdf