CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199563_t0 (2542541)

Formula C₂₈H₂₂FN₃O₉S

MW 595.56

InChIKey JKIOVGKKOCMXDM-SREBMQDQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.17

logP 5.174

PSA 171.48

MR 145.458

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.27192

PM7_Total_Energy_ev -7588.67276

PM7_Electronic_Energy_ev -68687.16652

PM7_Dipole_Debye 11.4197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 519.35

PM7_COSMO_Volue_cubic_ang 643.12

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 3.6083785848298042

OPENEYE_Name 2-[7-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-4-methyl-2-oxo-chromen-3-yl]-~{N}-(4-fluorophenyl)acetamide

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc4c(c3)oc(=O)c(c4C)CC(=O)Nc5ccc(cc5)F

Canonical_SMILES O=C(Cc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(c1S(=O)(=O)c1ccccc1)O)Nc1ccc(cc1)F

InChI 1/C28H22FN3O9S/c1-17-22-12-11-20(15-24(22)40-28(34)23(17)16-25(33)30-19-9-7-18(29)8-10-19)38-13-14-39-26-27(32(35)41-31-26)42(36,37)21-5-3-2-4-6-21/h2-12,15H,13-14,16H2,1H3,(H,30,33)/f/h30H

InChI_3D 1S/C28H23FN3O9S/c1-17-22-12-11-20(15-24(22)40-28(34)23(17)16-25(33)30-19-9-7-18(29)8-10-19)38-13-14-39-26-27(32(35)41-31-26)42(36,37)21-5-3-2-4-6-21/h2-12,15,35H,13-14,16H2,1H3,(H,30,33)

AuxInfo 1/1/N:25,1,2,3,10,11,8,9,5,6,7,4,27,28,12,26,21,17,14,16,18,13,22,15,24,19,20,23,41,31,29,30,34,33,32,35,36,39,40,38,37,42/E:(3,4)(5,6)(7,8)(9,10)(36,37)/F:m/E:m/CRV:32.5,42.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s4;s5d6;s12d13;s7d12;s8d9;d10s11;;s19;s13;d21;s22;;s21;s22s24;;s27;d19;d20;s14s24;s30;d23;d24;;;s29s30;s15s23;s16s27;s19s28;s17;s18s20d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-5.3838,1.4414,0;-4.6852,8.3416,0;-6.2671,7.629,0;-4.9779,.5268,0;-5.0981,9.2581,0;-6.68,8.5455,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-3.3829,1.2345,0;-4.8005,2.2537,0;-5.2718,7.5317,0;-3.7988,2.1515,0;-3.9775,.4233,0;-6.0975,9.3647,0;2.1751,-1.6195,0;;1.0015,0,0;-5.2107,3.1673,0;-4.624,3.9848,0;-3.6222,3.8825,0;-5.4454,5.8083,0;-6.2057,3.2674,0;-5.0347,4.8966,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;1.3133,.9518,0;-4.8611,6.6199,0;2.2648,1.2595,0;-3.0376,4.6939,0;-6.4404,5.9085,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-3.2071,2.9628,0;-3.572,-.4907,0;-.5888,-.8082,0;-6.5083,10.2764,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-5.8812,1.4925,0;-4.1878,8.2907,0;-6.5587,7.2228,0;-5.2717,.1222,0;-4.8047,9.663,0;-7.1776,8.5941,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-2.8855,1.1829,0;-6.1557,3.7649,0;-6.2558,2.77,0;-6.7032,3.3175,0;-4.5788,5.1019,0;-5.4906,4.6912,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-4.3636,6.5698,0;

Duplicates CHEMBL5199563_t0;CHEMBL5199563_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199563_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199563_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199563_t0.sdf

Formula	C₂₈H₂₂FN₃O₉S
MW	595.56
InChIKey	JKIOVGKKOCMXDM-SREBMQDQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.17
logP	5.174
PSA	171.48
MR	145.458
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.27192
PM7_Total_Energy_ev	-7588.67276
PM7_Electronic_Energy_ev	-68687.16652
PM7_Dipole_Debye	11.4197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	519.35
PM7_COSMO_Volue_cubic_ang	643.12
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	3.6083785848298042
OPENEYE_Name	2-[7-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-4-methyl-2-oxo-chromen-3-yl]-~{N}-(4-fluorophenyl)acetamide
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3ccc4c(c3)oc(=O)c(c4C)CC(=O)Nc5ccc(cc5)F
Canonical_SMILES	O=C(Cc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(c1S(=O)(=O)c1ccccc1)O)Nc1ccc(cc1)F
InChI	1/C28H22FN3O9S/c1-17-22-12-11-20(15-24(22)40-28(34)23(17)16-25(33)30-19-9-7-18(29)8-10-19)38-13-14-39-26-27(32(35)41-31-26)42(36,37)21-5-3-2-4-6-21/h2-12,15H,13-14,16H2,1H3,(H,30,33)/f/h30H
InChI_3D	1S/C28H23FN3O9S/c1-17-22-12-11-20(15-24(22)40-28(34)23(17)16-25(33)30-19-9-7-18(29)8-10-19)38-13-14-39-26-27(32(35)41-31-26)42(36,37)21-5-3-2-4-6-21/h2-12,15,35H,13-14,16H2,1H3,(H,30,33)
AuxInfo	1/1/N:25,1,2,3,10,11,8,9,5,6,7,4,27,28,12,26,21,17,14,16,18,13,22,15,24,19,20,23,41,31,29,30,34,33,32,35,36,39,40,38,37,42/E:(3,4)(5,6)(7,8)(9,10)(36,37)/F:m/E:m/CRV:32.5,42.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NO-OOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5;s6;s2;d3;;s4;s5d6;s12d13;s7d12;s8d9;d10s11;;s19;s13;d21;s22;;s21;s22s24;;s27;d19;d20;s14s24;s30;d23;d24;;;s29s30;s15s23;s16s27;s19s28;s17;s18s20d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-5.3838,1.4414,0;-4.6852,8.3416,0;-6.2671,7.629,0;-4.9779,.5268,0;-5.0981,9.2581,0;-6.68,8.5455,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-3.3829,1.2345,0;-4.8005,2.2537,0;-5.2718,7.5317,0;-3.7988,2.1515,0;-3.9775,.4233,0;-6.0975,9.3647,0;2.1751,-1.6195,0;;1.0015,0,0;-5.2107,3.1673,0;-4.624,3.9848,0;-3.6222,3.8825,0;-5.4454,5.8083,0;-6.2057,3.2674,0;-5.0347,4.8966,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;1.3133,.9518,0;-4.8611,6.6199,0;2.2648,1.2595,0;-3.0376,4.6939,0;-6.4404,5.9085,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-3.2071,2.9628,0;-3.572,-.4907,0;-.5888,-.8082,0;-6.5083,10.2764,0;1.5883,-.8097,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-5.8812,1.4925,0;-4.1878,8.2907,0;-6.5587,7.2228,0;-5.2717,.1222,0;-4.8047,9.663,0;-7.1776,8.5941,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-2.8855,1.1829,0;-6.1557,3.7649,0;-6.2558,2.77,0;-6.7032,3.3175,0;-4.5788,5.1019,0;-5.4906,4.6912,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-4.3636,6.5698,0;
Duplicates	CHEMBL5199563_t0;CHEMBL5199563_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199563_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199563_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199563_t0.sdf