CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194523_t0 (2537139)

Formula C₂₆H₂₃BrN₂O₉S

MW 619.44

InChIKey VMROKYFTHIOPLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.24

logP 5.3846

PSA 147.7

MR 140.458

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.88066

PM7_Total_Energy_ev -6925.57221

PM7_Electronic_Energy_ev -67956.62067

PM7_Dipole_Debye 6.04122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 464.75

PM7_COSMO_Volue_cubic_ang 649.7

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 3.6500229416520686

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

SMILES c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOCCOc3cc(ccc3OC)C(=O)c4ccc(cc4)Br

Canonical_SMILES COc1ccc(cc1OCCOCCOc1non(c1S(=O)(=O)c1ccccc1)O)C(=O)c1ccc(cc1)Br

InChI 1/C26H23BrN2O9S/c1-34-22-12-9-19(24(30)18-7-10-20(27)11-8-18)17-23(22)36-15-13-35-14-16-37-25-26(29(31)38-28-25)39(32,33)21-5-3-2-4-6-21/h2-12,17H,13-16H2,1H3

InChI_3D 1S/C26H24BrN2O9S/c1-34-22-12-9-19(24(30)18-7-10-20(27)11-8-18)17-23(22)36-15-13-35-14-16-37-25-26(29(31)38-28-25)39(32,33)21-5-3-2-4-6-21/h2-12,17,31H,13-16H2,1H3

AuxInfo 1/0/N:22,1,2,3,8,9,5,6,4,10,11,7,25,26,23,24,12,13,14,18,17,15,16,21,19,20,39,27,28,30,29,31,32,34,37,35,36,33,38/E:(3,4)(5,6)(7,8)(10,11)(32,33)/CRV:29.5,39.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;;s5d6;s4d12;s7;s12d15;d8s9;s10d11;;s19;s13s14;;;;s23;s24;d19;d20;s28;d21;;;s27s28;s15s22;s16s23;s19s24;s25s26;s17s20d31d32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-7.8881,2.488,0;-8.1794,5.9134,0;-9.199,4.5096,0;-7.9968,1.4939,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-8.9927,6.5041,0;-10.0123,5.1003,0;-6.1627,2.3043,0;-8.2867,4.9191,0;-6.9751,2.8962,0;-7.1843,.902,0;-6.2632,1.3042,0;2.1751,-1.6195,0;-9.9133,6.1006,0;;1.0015,0,0;-6.8708,3.8907,0;-8.2084,-.4949,0;-5.5608,-.2791,0;-1.5832,-.7024,0;-4.5664,-.3849,0;-2.5776,-.5966,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-5.9573,4.2976,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-7.2931,-.0921,0;-5.4549,.7153,0;-.5888,-.8082,0;-3.572,-.4907,0;1.5883,-.8097,0;-10.7224,6.6883,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-8.2922,2.7824,0;-7.7224,6.1162,0;-9.2505,4.0123,0;-8.4541,1.2918,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-8.939,7.0012,0;-10.4685,4.8956,0;-5.7063,2.5084,0;-8.4098,-.0373,0;-8.007,-.9526,0;-8.666,-.6964,0;-6.058,-.2262,0;-5.6137,-.7763,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-4.6193,-.8821,0;-4.5135,.1123,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;

Duplicates CHEMBL5194523_t0;CHEMBL5194523_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194523_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194523_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194523_t0.sdf

Formula	C₂₆H₂₃BrN₂O₉S
MW	619.44
InChIKey	VMROKYFTHIOPLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.24
logP	5.3846
PSA	147.7
MR	140.458
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.88066
PM7_Total_Energy_ev	-6925.57221
PM7_Electronic_Energy_ev	-67956.62067
PM7_Dipole_Debye	6.04122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	464.75
PM7_COSMO_Volue_cubic_ang	649.7
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	3.6500229416520686
OPENEYE_Name	[3-[2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethoxy]-4-methoxy-phenyl]-(4-bromophenyl)methanone
SMILES	c1ccc(cc1)S(=O)(=O)c2c(no[n+]2[O-])OCCOCCOc3cc(ccc3OC)C(=O)c4ccc(cc4)Br
Canonical_SMILES	COc1ccc(cc1OCCOCCOc1non(c1S(=O)(=O)c1ccccc1)O)C(=O)c1ccc(cc1)Br
InChI	1/C26H23BrN2O9S/c1-34-22-12-9-19(24(30)18-7-10-20(27)11-8-18)17-23(22)36-15-13-35-14-16-37-25-26(29(31)38-28-25)39(32,33)21-5-3-2-4-6-21/h2-12,17H,13-16H2,1H3
InChI_3D	1S/C26H24BrN2O9S/c1-34-22-12-9-19(24(30)18-7-10-20(27)11-8-18)17-23(22)36-15-13-35-14-16-37-25-26(29(31)38-28-25)39(32,33)21-5-3-2-4-6-21/h2-12,17,31H,13-16H2,1H3
AuxInfo	1/0/N:22,1,2,3,8,9,5,6,4,10,11,7,25,26,23,24,12,13,14,18,17,15,16,21,19,20,39,27,28,30,29,31,32,34,37,35,36,33,38/E:(3,4)(5,6)(7,8)(10,11)(32,33)/CRV:29.5,39.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s2;d3;d5;s6;;s5d6;s4d12;s7;s12d15;d8s9;s10d11;;s19;s13s14;;;;s23;s24;d19;d20;s28;d21;;;s27s28;s15s22;s16s23;s19s24;s25s26;s17s20d31d32;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;-7.8881,2.488,0;-8.1794,5.9134,0;-9.199,4.5096,0;-7.9968,1.4939,0;1.7706,-2.5396,0;3.1755,-1.5215,0;-8.9927,6.5041,0;-10.0123,5.1003,0;-6.1627,2.3043,0;-8.2867,4.9191,0;-6.9751,2.8962,0;-7.1843,.902,0;-6.2632,1.3042,0;2.1751,-1.6195,0;-9.9133,6.1006,0;;1.0015,0,0;-6.8708,3.8907,0;-8.2084,-.4949,0;-5.5608,-.2791,0;-1.5832,-.7024,0;-4.5664,-.3849,0;-2.5776,-.5966,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-5.9573,4.2976,0;.7786,-1.3965,0;2.398,-.2229,0;.5008,1.5426,0;-7.2931,-.0921,0;-5.4549,.7153,0;-.5888,-.8082,0;-3.572,-.4907,0;1.5883,-.8097,0;-10.7224,6.6883,0;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;-8.2922,2.7824,0;-7.7224,6.1162,0;-9.2505,4.0123,0;-8.4541,1.2918,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-8.939,7.0012,0;-10.4685,4.8956,0;-5.7063,2.5084,0;-8.4098,-.0373,0;-8.007,-.9526,0;-8.666,-.6964,0;-6.058,-.2262,0;-5.6137,-.7763,0;-1.6361,-1.1996,0;-1.5303,-.2052,0;-4.6193,-.8821,0;-4.5135,.1123,0;-2.5247,-.0994,0;-2.6305,-1.0938,0;
Duplicates	CHEMBL5194523_t0;CHEMBL5194523_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194523_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194523_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194523_t0.sdf