CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193927_t0 (2536485)

Formula C₂₅H₂₂N₂O₁₀S

MW 542.52

InChIKey MGIUGLNLTUFWQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.52

logP 4.9658

PSA 156.93

MR 130.739

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.38696

PM7_Total_Energy_ev -6861.55075

PM7_Electronic_Energy_ev -66058.95545

PM7_Dipole_Debye 4.39267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -1.408

PM7_COSMO_Area_square_ang 442.26

PM7_COSMO_Volue_cubic_ang 602.47

PM7_Electron_Affinity_ev 1.408

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -5.379

PM7_Electronigativity_ev 5.379

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 3.643117728531856

OPENEYE_Name [3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])Oc3cc(ccc3OC)C(=O)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1ccc(cc1Oc1non(c1S(=O)(=O)c1ccccc1)O)C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C25H22N2O10S/c1-32-18-11-10-15(22(28)16-13-20(33-2)23(35-4)21(14-16)34-3)12-19(18)36-24-25(27(29)37-26-24)38(30,31)17-8-6-5-7-9-17/h5-14H,1-4H3

InChI_3D 1S/C25H23N2O10S/c1-32-18-11-10-15(22(28)16-13-20(33-2)23(35-4)21(14-16)34-3)12-19(18)36-24-25(27(29)37-26-24)38(30,31)17-8-6-5-7-9-17/h5-14,29H,1-4H3

AuxInfo 1/0/N:22,23,24,25,1,2,3,6,7,4,5,8,9,10,11,12,18,13,14,15,16,21,17,19,20,26,27,29,28,30,31,34,35,36,37,33,32,38/E:(2,3)(6,7)(8,9)(13,14)(20,21)(30,31)(33,34)/CRV:27.5,38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;s4d8;d9s10;s5;s8d13;s9;d10;d15s16;d6s7;;s19;s11s12;;;;;d19;d20;s27;d21;;;s26s27;s14s19;s13s22;s15s23;s16s24;s17s25;s18s20d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-3.5823,-.4896,0;-2.9958,.3203,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-2.1799,-1.5113,0;-2.8132,-3.8369,0;-4.4001,-4.5382,0;-3.1794,-1.4049,0;-3.8078,-3.7325,0;-1.9963,.2139,0;-1.5832,-.7024,0;-2.4069,-4.7563,0;-3.9938,-5.4576,0;-2.9951,-5.5714,0;2.1751,-1.6195,0;;1.0015,0,0;-4.212,-2.8179,0;-1.818,1.9368,0;-.8247,-4.0516,0;-4.1847,-7.1791,0;-1.5967,-6.5933,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-5.2062,-2.7106,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-.5888,-.8082,0;-1.4098,1.0239,0;-1.4123,-4.8607,0;-4.5862,-6.2633,0;-2.5909,-6.486,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-4.0795,-.4367,0;-3.1993,.7771,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-1.9785,-1.9689,0;-2.5188,-3.4328,0;-4.8972,-4.4839,0;-2.2745,1.7327,0;-1.3616,2.1409,0;-2.0222,2.3932,0;-.4201,-4.3454,0;-1.2293,-3.7577,0;-.5309,-3.647,0;-3.7268,-6.9784,0;-4.6426,-7.3799,0;-3.984,-7.6371,0;-1.5431,-6.0962,0;-1.0996,-6.6469,0;-1.6503,-7.0904,0;

Duplicates CHEMBL5193927_t0;CHEMBL5193927_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193927_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193927_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193927_t0.sdf

Formula	C₂₅H₂₂N₂O₁₀S
MW	542.52
InChIKey	MGIUGLNLTUFWQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.52
logP	4.9658
PSA	156.93
MR	130.739
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.38696
PM7_Total_Energy_ev	-6861.55075
PM7_Electronic_Energy_ev	-66058.95545
PM7_Dipole_Debye	4.39267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-1.408
PM7_COSMO_Area_square_ang	442.26
PM7_COSMO_Volue_cubic_ang	602.47
PM7_Electron_Affinity_ev	1.408
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-5.379
PM7_Electronigativity_ev	5.379
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	3.643117728531856
OPENEYE_Name	[3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])Oc3cc(ccc3OC)C(=O)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1Oc1non(c1S(=O)(=O)c1ccccc1)O)C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C25H22N2O10S/c1-32-18-11-10-15(22(28)16-13-20(33-2)23(35-4)21(14-16)34-3)12-19(18)36-24-25(27(29)37-26-24)38(30,31)17-8-6-5-7-9-17/h5-14H,1-4H3
InChI_3D	1S/C25H23N2O10S/c1-32-18-11-10-15(22(28)16-13-20(33-2)23(35-4)21(14-16)34-3)12-19(18)36-24-25(27(29)37-26-24)38(30,31)17-8-6-5-7-9-17/h5-14,29H,1-4H3
AuxInfo	1/0/N:22,23,24,25,1,2,3,6,7,4,5,8,9,10,11,12,18,13,14,15,16,21,17,19,20,26,27,29,28,30,31,34,35,36,37,33,32,38/E:(2,3)(6,7)(8,9)(13,14)(20,21)(30,31)(33,34)/CRV:27.5,38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;s4d8;d9s10;s5;s8d13;s9;d10;d15s16;d6s7;;s19;s11s12;;;;;d19;d20;s27;d21;;;s26s27;s14s19;s13s22;s15s23;s16s24;s17s25;s18s20d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-3.5823,-.4896,0;-2.9958,.3203,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-2.1799,-1.5113,0;-2.8132,-3.8369,0;-4.4001,-4.5382,0;-3.1794,-1.4049,0;-3.8078,-3.7325,0;-1.9963,.2139,0;-1.5832,-.7024,0;-2.4069,-4.7563,0;-3.9938,-5.4576,0;-2.9951,-5.5714,0;2.1751,-1.6195,0;;1.0015,0,0;-4.212,-2.8179,0;-1.818,1.9368,0;-.8247,-4.0516,0;-4.1847,-7.1791,0;-1.5967,-6.5933,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-5.2062,-2.7106,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-.5888,-.8082,0;-1.4098,1.0239,0;-1.4123,-4.8607,0;-4.5862,-6.2633,0;-2.5909,-6.486,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-4.0795,-.4367,0;-3.1993,.7771,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-1.9785,-1.9689,0;-2.5188,-3.4328,0;-4.8972,-4.4839,0;-2.2745,1.7327,0;-1.3616,2.1409,0;-2.0222,2.3932,0;-.4201,-4.3454,0;-1.2293,-3.7577,0;-.5309,-3.647,0;-3.7268,-6.9784,0;-4.6426,-7.3799,0;-3.984,-7.6371,0;-1.5431,-6.0962,0;-1.0996,-6.6469,0;-1.6503,-7.0904,0;
Duplicates	CHEMBL5193927_t0;CHEMBL5193927_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193927_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193927_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193927_t0.sdf