CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189242 (2531304)

Formula C₂₉H₂₄Br₂N₂O₉S₂

MW 768.44

InChIKey ZWLXITPIUVTPDI-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.03

logP 7.512

PSA 175.35

MR 170.009

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.05897

PM7_Total_Energy_ev -7712.91707

PM7_Electronic_Energy_ev -81970.06888

PM7_Dipole_Debye 6.41699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.388

PM7_LUMO_Energy_ev -1.278

PM7_COSMO_Area_square_ang 530.67

PM7_COSMO_Volue_cubic_ang 763.6

PM7_Electron_Affinity_ev 1.278

PM7_Ionization_Energy_ev 9.388

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -5.333

PM7_Electronigativity_ev 5.333

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 3.506891368680641

OPENEYE_Name 2-[3-benzyloxy-~{N}-(4-bromophenyl)sulfonyl-4-[(4-bromophenyl)sulfonyl-(carboxymethyl)amino]anilino]acetic acid

SMILES c1ccc(cc1)COc2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)Br)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)Br

Canonical_SMILES Brc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)OCc1ccccc1)N(S(=O)(=O)c1ccc(cc1)Br)CC(=O)O)CC(=O)O

InChI 1/C29H24Br2N2O9S2/c30-21-6-11-24(12-7-21)43(38,39)32(17-28(34)35)23-10-15-26(27(16-23)42-19-20-4-2-1-3-5-20)33(18-29(36)37)44(40,41)25-13-8-22(31)9-14-25/h1-16H,17-19H2,(H,34,35)(H,36,37)/f/h34,36H

InChI_3D 1S/C29H24Br2N2O9S2/c30-21-6-11-24(12-7-21)43(38,39)32(17-28(34)35)23-10-15-26(27(16-23)42-19-20-4-2-1-3-5-20)33(18-29(36)37)44(40,41)25-13-8-22(31)9-14-25/h1-16H,17-19H2,(H,34,35)(H,36,37)

AuxInfo 1/1/N:1,2,3,4,5,12,13,14,15,6,8,9,10,11,7,16,28,29,27,17,23,24,18,21,22,19,20,25,26,43,44,30,31,32,38,33,39,34,35,36,37,40,41,42/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(34,35)(36,37)(38,39)(40,41)/F:1,2,3,4,5,12,13,14,15,6,8,9,10,11,7,16,28,29,27,17,23,24,18,21,22,19,20,25,26,43,44,30,31,38,32,39,33,34,35,36,37,40,41,42/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(38,39)(40,41)/CRV:43.6,44.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSSBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d8;s9;d10;s11;;d4s5;s6d16;s7;s16d19;s8d9;s10d11;s12d13;s14d15;;;s17;s25;s26;s18s28;s19s29;d25;d26;;;;;s25;s26;s20s27;s21s30d34d35;s22s31d36d37;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,5.5156,0;1.7425,6.0181,0;6.7227,4.144,0;5.853,5.6453,0;-1.5011,8.895,0;.2339,8.8899,0;7.5925,4.6479,0;6.7228,6.1492,0;-1.4982,9.9002,0;.2368,9.8951,0;1.7395,4.013,0;0,2.0104,0;2.61,4.5156,0;.872,5.5155,0;.866,4.5104,0;5.8574,4.6453,0;-.6351,8.395,0;7.597,5.653,0;-.6292,10.4054,0;4.1297,1.6428,0;-2.376,5.4001,0;0,3.0104,0;4.1282,2.6428,0;-1.5085,5.8976,0;4.1268,3.6428,0;-.641,6.395,0;4.9964,1.144,0;-3.2405,5.9027,0;4.4908,5.0093,0;5.4934,3.2787,0;.3619,7.392,0;-1.638,7.3979,0;3.2644,1.1415,0;-2.3789,4.4001,0;0,4.0104,0;4.9921,4.144,0;-.638,7.395,0;8.4623,6.1543,0;-.6262,11.4054,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0401,5.7656,0;1.7432,6.5181,0;6.7227,3.644,0;5.4193,5.894,0;-1.9345,8.6457,0;.6658,8.638,0;8.0252,4.3972,0;6.7206,6.6492,0;-1.9312,10.1502,0;.6713,10.1426,0;1.7409,3.513,0;-.5,3.0104,0;.5,3.0104,0;4.6282,2.6435,0;3.6282,2.642,0;-1.7572,6.3313,0;-1.2598,5.4638,0;3.2651,.6415,0;-2.8127,4.1514,0;

Duplicates CHEMBL5189242

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189242.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189242.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189242.sdf

Formula	C₂₉H₂₄Br₂N₂O₉S₂
MW	768.44
InChIKey	ZWLXITPIUVTPDI-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.03
logP	7.512
PSA	175.35
MR	170.009
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.05897
PM7_Total_Energy_ev	-7712.91707
PM7_Electronic_Energy_ev	-81970.06888
PM7_Dipole_Debye	6.41699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.388
PM7_LUMO_Energy_ev	-1.278
PM7_COSMO_Area_square_ang	530.67
PM7_COSMO_Volue_cubic_ang	763.6
PM7_Electron_Affinity_ev	1.278
PM7_Ionization_Energy_ev	9.388
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-5.333
PM7_Electronigativity_ev	5.333
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	3.506891368680641
OPENEYE_Name	2-[3-benzyloxy-~{N}-(4-bromophenyl)sulfonyl-4-[(4-bromophenyl)sulfonyl-(carboxymethyl)amino]anilino]acetic acid
SMILES	c1ccc(cc1)COc2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)Br)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)Br
Canonical_SMILES	Brc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)OCc1ccccc1)N(S(=O)(=O)c1ccc(cc1)Br)CC(=O)O)CC(=O)O
InChI	1/C29H24Br2N2O9S2/c30-21-6-11-24(12-7-21)43(38,39)32(17-28(34)35)23-10-15-26(27(16-23)42-19-20-4-2-1-3-5-20)33(18-29(36)37)44(40,41)25-13-8-22(31)9-14-25/h1-16H,17-19H2,(H,34,35)(H,36,37)/f/h34,36H
InChI_3D	1S/C29H24Br2N2O9S2/c30-21-6-11-24(12-7-21)43(38,39)32(17-28(34)35)23-10-15-26(27(16-23)42-19-20-4-2-1-3-5-20)33(18-29(36)37)44(40,41)25-13-8-22(31)9-14-25/h1-16H,17-19H2,(H,34,35)(H,36,37)
AuxInfo	1/1/N:1,2,3,4,5,12,13,14,15,6,8,9,10,11,7,16,28,29,27,17,23,24,18,21,22,19,20,25,26,43,44,30,31,32,38,33,39,34,35,36,37,40,41,42/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(34,35)(36,37)(38,39)(40,41)/F:1,2,3,4,5,12,13,14,15,6,8,9,10,11,7,16,28,29,27,17,23,24,18,21,22,19,20,25,26,43,44,30,31,38,32,39,33,34,35,36,37,40,41,42/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(38,39)(40,41)/CRV:43.6,44.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSSBrBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d8;s9;d10;s11;;d4s5;s6d16;s7;s16d19;s8d9;s10d11;s12d13;s14d15;;;s17;s25;s26;s18s28;s19s29;d25;d26;;;;;s25;s26;s20s27;s21s30d34d35;s22s31d36d37;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,5.5156,0;1.7425,6.0181,0;6.7227,4.144,0;5.853,5.6453,0;-1.5011,8.895,0;.2339,8.8899,0;7.5925,4.6479,0;6.7228,6.1492,0;-1.4982,9.9002,0;.2368,9.8951,0;1.7395,4.013,0;0,2.0104,0;2.61,4.5156,0;.872,5.5155,0;.866,4.5104,0;5.8574,4.6453,0;-.6351,8.395,0;7.597,5.653,0;-.6292,10.4054,0;4.1297,1.6428,0;-2.376,5.4001,0;0,3.0104,0;4.1282,2.6428,0;-1.5085,5.8976,0;4.1268,3.6428,0;-.641,6.395,0;4.9964,1.144,0;-3.2405,5.9027,0;4.4908,5.0093,0;5.4934,3.2787,0;.3619,7.392,0;-1.638,7.3979,0;3.2644,1.1415,0;-2.3789,4.4001,0;0,4.0104,0;4.9921,4.144,0;-.638,7.395,0;8.4623,6.1543,0;-.6262,11.4054,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0401,5.7656,0;1.7432,6.5181,0;6.7227,3.644,0;5.4193,5.894,0;-1.9345,8.6457,0;.6658,8.638,0;8.0252,4.3972,0;6.7206,6.6492,0;-1.9312,10.1502,0;.6713,10.1426,0;1.7409,3.513,0;-.5,3.0104,0;.5,3.0104,0;4.6282,2.6435,0;3.6282,2.642,0;-1.7572,6.3313,0;-1.2598,5.4638,0;3.2651,.6415,0;-2.8127,4.1514,0;
Duplicates	CHEMBL5189242
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189242.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189242.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189242.sdf