CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195575_t0 (2538308)

Formula C₂₄H₁₉BrN₂O₈S

MW 575.39

InChIKey IZHLTKWRLWVYCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.05

logP 5.368

PSA 138.47

MR 129.759

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.36297

PM7_Total_Energy_ev -6331.08966

PM7_Electronic_Energy_ev -58218.15892

PM7_Dipole_Debye 4.81619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev -1.416

PM7_COSMO_Area_square_ang 437.01

PM7_COSMO_Volue_cubic_ang 585.69

PM7_Electron_Affinity_ev 1.416

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -5.224

PM7_Electronigativity_ev 5.224

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 3.583268907563025

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

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3cc(cc(c3)OC)C(=O)c4cccc(c4)Br

Canonical_SMILES COc1cc(OCCOc2non(c2S(=O)(=O)c2ccccc2)O)cc(c1)C(=O)c1cccc(c1)Br

InChI 1/C24H19BrN2O8S/c1-32-19-13-17(22(28)16-6-5-7-18(25)12-16)14-20(15-19)33-10-11-34-23-24(27(29)35-26-23)36(30,31)21-8-3-2-4-9-21/h2-9,12-15H,10-11H2,1H3

InChI_3D 1S/C24H20BrN2O8S/c1-32-19-13-17(22(28)16-6-5-7-18(25)12-16)14-20(15-19)33-10-11-34-23-24(27(29)35-26-23)36(30,31)21-8-3-2-4-9-21/h2-9,12-15,29H,10-11H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,5,8,6,7,23,24,11,9,10,12,13,14,18,15,16,17,21,19,20,36,25,26,28,27,29,30,32,33,34,31,35/E:(3,4)(8,9)(30,31)/CRV:27.5,36.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d11;d9s10;s9d12;d10s12;d6s7;d8s11;;s19;s13s14;;;s23;d19;d20;s26;d21;;;s25s26;s15s22;s16s23;s19s24;s17s20d29d30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-3.7388,6.291,0;-3.3359,5.3757,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-4.7384,6.3974,0;-4.7928,2.261,0;-3.3905,1.2392,0;-4.922,4.6721,0;-4.9764,.5356,0;-3.9224,4.5658,0;-3.7981,2.158,0;-5.384,1.4544,0;-3.9775,.4233,0;2.1751,-1.6195,0;-5.335,5.5885,0;;1.0015,0,0;-3.2104,2.9671,0;-6.9683,.7543,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-2.2159,2.8628,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-6.3783,1.5617,0;-3.572,-.4907,0;-.5888,-.8082,0;1.5883,-.8097,0;-6.3294,5.6943,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-3.4438,6.6947,0;-2.8387,5.3228,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-4.9398,6.855,0;-4.9956,2.718,0;-2.8931,1.1878,0;-5.2152,4.2671,0;-5.272,.1324,0;-6.5646,.4593,0;-7.372,1.0493,0;-7.2633,.3506,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;

Duplicates CHEMBL5195575_t0;CHEMBL5195575_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195575_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195575_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195575_t0.sdf

Formula	C₂₄H₁₉BrN₂O₈S
MW	575.39
InChIKey	IZHLTKWRLWVYCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.05
logP	5.368
PSA	138.47
MR	129.759
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.36297
PM7_Total_Energy_ev	-6331.08966
PM7_Electronic_Energy_ev	-58218.15892
PM7_Dipole_Debye	4.81619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	-1.416
PM7_COSMO_Area_square_ang	437.01
PM7_COSMO_Volue_cubic_ang	585.69
PM7_Electron_Affinity_ev	1.416
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-5.224
PM7_Electronigativity_ev	5.224
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	3.583268907563025
OPENEYE_Name	[3-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-5-methoxy-phenyl]-(3-bromophenyl)methanone
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3cc(cc(c3)OC)C(=O)c4cccc(c4)Br
Canonical_SMILES	COc1cc(OCCOc2non(c2S(=O)(=O)c2ccccc2)O)cc(c1)C(=O)c1cccc(c1)Br
InChI	1/C24H19BrN2O8S/c1-32-19-13-17(22(28)16-6-5-7-18(25)12-16)14-20(15-19)33-10-11-34-23-24(27(29)35-26-23)36(30,31)21-8-3-2-4-9-21/h2-9,12-15H,10-11H2,1H3
InChI_3D	1S/C24H20BrN2O8S/c1-32-19-13-17(22(28)16-6-5-7-18(25)12-16)14-20(15-19)33-10-11-34-23-24(27(29)35-26-23)36(30,31)21-8-3-2-4-9-21/h2-9,12-15,29H,10-11H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,5,8,6,7,23,24,11,9,10,12,13,14,18,15,16,17,21,19,20,36,25,26,28,27,29,30,32,33,34,31,35/E:(3,4)(8,9)(30,31)/CRV:27.5,36.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSBrHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d11;d9s10;s9d12;d10s12;d6s7;d8s11;;s19;s13s14;;;s23;d19;d20;s26;d21;;;s25s26;s15s22;s16s23;s19s24;s17s20d29d30;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-3.7388,6.291,0;-3.3359,5.3757,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-4.7384,6.3974,0;-4.7928,2.261,0;-3.3905,1.2392,0;-4.922,4.6721,0;-4.9764,.5356,0;-3.9224,4.5658,0;-3.7981,2.158,0;-5.384,1.4544,0;-3.9775,.4233,0;2.1751,-1.6195,0;-5.335,5.5885,0;;1.0015,0,0;-3.2104,2.9671,0;-6.9683,.7543,0;-2.5776,-.5966,0;-1.5832,-.7024,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-2.2159,2.8628,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-6.3783,1.5617,0;-3.572,-.4907,0;-.5888,-.8082,0;1.5883,-.8097,0;-6.3294,5.6943,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-3.4438,6.6947,0;-2.8387,5.3228,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-4.9398,6.855,0;-4.9956,2.718,0;-2.8931,1.1878,0;-5.2152,4.2671,0;-5.272,.1324,0;-6.5646,.4593,0;-7.372,1.0493,0;-7.2633,.3506,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;
Duplicates	CHEMBL5195575_t0;CHEMBL5195575_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195575_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195575_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195575_t0.sdf