CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185489_t0 (2527278)

Formula C₂₄H₁₉BrN₂O₈S

MW 575.39

InChIKey BCZZNVILPQLZQS-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 -82.03901

PM7_Total_Energy_ev -6331.01755

PM7_Electronic_Energy_ev -58573.57634

PM7_Dipole_Debye 6.23311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -1.451

PM7_COSMO_Area_square_ang 431.92

PM7_COSMO_Volue_cubic_ang 582.29

PM7_Electron_Affinity_ev 1.451

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -5.2575

PM7_Electronigativity_ev 5.2575

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 3.630803395507684

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

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3cc(cc(c3)OC)C(=O)c4ccccc4Br

Canonical_SMILES COc1cc(OCCOc2non(c2S(=O)(=O)c2ccccc2)O)cc(c1)C(=O)c1ccccc1Br

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

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

AuxInfo 1/0/N:22,1,3,4,2,5,7,8,6,9,23,24,10,11,12,14,15,16,17,13,18,21,19,20,36,25,26,28,27,29,30,32,33,34,31,35/E:(3,4)(7,8)(30,31)/CRV:27.5,36.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;d6;d10s11;s10d12;d11s12;d7s8;d9s13;;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;-5.3294,5.5812,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-4.7464,6.3938,0;-4.9225,4.6677,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-3.7464,6.2918,0;-4.7928,2.261,0;-3.3905,1.2392,0;-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;-3.3294,5.3773,0;;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;-2.3345,5.2758,0;3.6482,-3.6522,0;-5.8268,5.632,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-4.9519,6.8496,0;-5.2157,4.2627,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-3.455,6.6981,0;-4.9956,2.718,0;-2.8931,1.1878,0;-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 CHEMBL5185489_t0;CHEMBL5185489_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185489_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185489_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185489_t0.sdf

Formula	C₂₄H₁₉BrN₂O₈S
MW	575.39
InChIKey	BCZZNVILPQLZQS-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	-82.03901
PM7_Total_Energy_ev	-6331.01755
PM7_Electronic_Energy_ev	-58573.57634
PM7_Dipole_Debye	6.23311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-1.451
PM7_COSMO_Area_square_ang	431.92
PM7_COSMO_Volue_cubic_ang	582.29
PM7_Electron_Affinity_ev	1.451
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-5.2575
PM7_Electronigativity_ev	5.2575
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	3.630803395507684
OPENEYE_Name	[3-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]-5-methoxy-phenyl]-(2-bromophenyl)methanone
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOc3cc(cc(c3)OC)C(=O)c4ccccc4Br
Canonical_SMILES	COc1cc(OCCOc2non(c2S(=O)(=O)c2ccccc2)O)cc(c1)C(=O)c1ccccc1Br
InChI	1/C24H19BrN2O8S/c1-32-17-13-16(22(28)20-9-5-6-10-21(20)25)14-18(15-17)33-11-12-34-23-24(27(29)35-26-23)36(30,31)19-7-3-2-4-8-19/h2-10,13-15H,11-12H2,1H3
InChI_3D	1S/C24H20BrN2O8S/c1-32-17-13-16(22(28)20-9-5-6-10-21(20)25)14-18(15-17)33-11-12-34-23-24(27(29)35-26-23)36(30,31)19-7-3-2-4-8-19/h2-10,13-15,29H,11-12H2,1H3
AuxInfo	1/0/N:22,1,3,4,2,5,7,8,6,9,23,24,10,11,12,14,15,16,17,13,18,21,19,20,36,25,26,28,27,29,30,32,33,34,31,35/E:(3,4)(7,8)(30,31)/CRV:27.5,36.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOSBrHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;d6;d10s11;s10d12;d11s12;d7s8;d9s13;;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;-5.3294,5.5812,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-4.7464,6.3938,0;-4.9225,4.6677,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-3.7464,6.2918,0;-4.7928,2.261,0;-3.3905,1.2392,0;-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;-3.3294,5.3773,0;;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;-2.3345,5.2758,0;3.6482,-3.6522,0;-5.8268,5.632,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-4.9519,6.8496,0;-5.2157,4.2627,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-3.455,6.6981,0;-4.9956,2.718,0;-2.8931,1.1878,0;-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	CHEMBL5185489_t0;CHEMBL5185489_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185489_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185489_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185489_t0.sdf