CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190510 (2532746)

Formula C₃₈H₃₄F₂N₂O₁₀S₂

MW 780.81

InChIKey HCXVURMAMFYWSB-BPGVPZAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 92

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.85

logP 8.461

PSA 184.58

MR 195.436

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.75398

PM7_Total_Energy_ev -9735.47689

PM7_Electronic_Energy_ev -113467.00936

PM7_Dipole_Debye 5.22357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 610.38

PM7_COSMO_Volue_cubic_ang 879.27

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.988028293026532

OPENEYE_Name 2-[4-[carboxymethyl(p-tolylsulfonyl)amino]-3,5-bis[(4-fluorophenyl)methoxy]-~{N}-(p-tolylsulfonyl)anilino]acetic acid

SMILES c1cc(ccc1COc2cc(cc(c2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)C)OCc4ccc(cc4)F)N(CC(=O)O)S(=O)(=O)c5ccc(cc5)C)F

Canonical_SMILES Fc1ccc(cc1)COc1cc(cc(c1N(S(=O)(=O)c1ccc(cc1)C)CC(=O)O)OCc1ccc(cc1)F)N(S(=O)(=O)c1ccc(cc1)C)CC(=O)O

InChI 1/C38H34F2N2O10S2/c1-25-3-15-32(16-4-25)53(47,48)41(21-36(43)44)31-19-34(51-23-27-7-11-29(39)12-8-27)38(35(20-31)52-24-28-9-13-30(40)14-10-28)42(22-37(45)46)54(49,50)33-17-5-26(2)6-18-33/h3-20H,21-24H2,1-2H3,(H,43,44)(H,45,46)/f/h43,45H

InChI_3D 1S/C38H34F2N2O10S2/c1-25-3-15-32(16-4-25)53(47,48)41(21-36(43)44)31-19-34(51-23-27-7-11-29(39)12-8-27)38(35(20-31)52-24-28-9-13-30(40)14-10-28)42(22-37(45)46)54(49,50)33-17-5-26(2)6-18-33/h3-20H,21-24H2,1-2H3,(H,43,44)(H,45,46)

AuxInfo 1/1/N:33,34,5,6,7,8,1,2,3,4,9,10,11,12,13,14,15,16,17,18,37,38,35,36,19,20,21,22,27,28,23,29,30,25,26,31,32,24,51,52,39,40,41,47,42,48,43,44,45,46,49,50,53,54/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(23,24)(27,28)(29,30)(34,35)(39,40)(43,44)(45,46)(47,48)(49,50)(51,52)/F:33,34,5,6,7,8,1,2,3,4,9,10,11,12,13,14,15,16,17,18,37,38,35,36,19,20,21,22,27,28,23,29,30,25,26,31,32,24,51,52,39,40,47,41,48,42,43,44,45,46,49,50,53,54/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(23,24)(27,28)(29,30)(34,35)(39,40)(47,48)(49,50)(51,52)/CRV:53.6,54.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;s2;d3;s4;d5;s6;d7;s8;;;s5d6;s7d8;s1d2;s3d4;d17s18;;s17d24;d18s24;s9d10;s11d12;s13d14;s15d16;;;s19;s20;s21;s22;s31;s32;s23s37;s24s38;d31;d32;;;;;s31;s32;s25s35;s26s36;s27;s28;s29s39d43d44;s30s40d45d46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s47;s48;/rC:-.8675,.4975,0;.8675,.4975,0;-4.3345,-5.5053,0;-3.4692,-7.0092,0;-7.5929,-2.6132,0;-6.7298,-4.1182,0;-.2129,-7.8921,0;1.5221,-7.8895,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2058,-6.0067,0;-4.3405,-7.5105,0;-6.721,-2.1131,0;-5.8578,-3.6182,0;-.2144,-6.8869,0;1.5206,-6.8843,0;-1.7328,-2.0012,0;-2.6025,-3.5027,0;-7.5929,-3.6132,0;.6554,-8.3883,0;;-3.4707,-6.0091,0;-2.601,-2.4975,0;-.8675,-3.5052,0;-.866,-2.5,0;-1.7357,-4.0116,0;0,2.0104,0;-5.2132,-7.0118,0;-5.849,-2.6131,0;.6524,-6.3779,0;-4.1082,.3819,0;2.3799,-3.3753,0;-8.4604,-4.1107,0;.6569,-9.3883,0;0,-1,0;-2.6039,-5.5104,0;-4.1111,-.6181,0;1.5146,-3.8766,0;-4.114,-1.6181,0;.6494,-4.3779,0;-4.9728,.8844,0;3.2467,-3.874,0;-5.479,-1.2481,0;-4.484,-2.983,0;-.3491,-5.3794,0;1.6509,-5.3764,0;-3.2407,.8794,0;2.3784,-2.3753,0;0,-2,0;-1.7372,-5.0116,0;0,3.0104,0;-6.0799,-7.5105,0;-4.9815,-2.1156,0;.6509,-5.3779,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3331,-5.0053,0;-3.0362,-7.2592,0;-8.0256,-2.3625,0;-6.732,-4.6182,0;-.6451,-8.1434,0;1.9552,-8.1395,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6377,-5.7548,0;-4.3397,-8.0105,0;-6.721,-1.6131,0;-5.4263,-3.8707,0;-.6485,-6.6389,0;1.954,-6.635,0;-1.7321,-1.5012,0;-3.0366,-3.7508,0;-8.2117,-4.5444,0;-8.7091,-3.6769,0;-8.8941,-4.3594,0;.1569,-9.3891,0;1.1569,-9.3876,0;.6576,-9.8883,0;.5,-1,0;-.5,-1,0;-2.3545,-5.9438,0;-2.8533,-5.077,0;-4.6111,-.6166,0;-3.6111,-.6195,0;1.7653,-4.3093,0;1.264,-3.444,0;-3.2393,1.3794,0;2.8111,-2.1247,0;

Duplicates CHEMBL5190510

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190510.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190510.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190510.sdf

Formula	C₃₈H₃₄F₂N₂O₁₀S₂
MW	780.81
InChIKey	HCXVURMAMFYWSB-BPGVPZAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	92
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.85
logP	8.461
PSA	184.58
MR	195.436
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.75398
PM7_Total_Energy_ev	-9735.47689
PM7_Electronic_Energy_ev	-113467.00936
PM7_Dipole_Debye	5.22357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	610.38
PM7_COSMO_Volue_cubic_ang	879.27
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.988028293026532
OPENEYE_Name	2-[4-[carboxymethyl(p-tolylsulfonyl)amino]-3,5-bis[(4-fluorophenyl)methoxy]-~{N}-(p-tolylsulfonyl)anilino]acetic acid
SMILES	c1cc(ccc1COc2cc(cc(c2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)C)OCc4ccc(cc4)F)N(CC(=O)O)S(=O)(=O)c5ccc(cc5)C)F
Canonical_SMILES	Fc1ccc(cc1)COc1cc(cc(c1N(S(=O)(=O)c1ccc(cc1)C)CC(=O)O)OCc1ccc(cc1)F)N(S(=O)(=O)c1ccc(cc1)C)CC(=O)O
InChI	1/C38H34F2N2O10S2/c1-25-3-15-32(16-4-25)53(47,48)41(21-36(43)44)31-19-34(51-23-27-7-11-29(39)12-8-27)38(35(20-31)52-24-28-9-13-30(40)14-10-28)42(22-37(45)46)54(49,50)33-17-5-26(2)6-18-33/h3-20H,21-24H2,1-2H3,(H,43,44)(H,45,46)/f/h43,45H
InChI_3D	1S/C38H34F2N2O10S2/c1-25-3-15-32(16-4-25)53(47,48)41(21-36(43)44)31-19-34(51-23-27-7-11-29(39)12-8-27)38(35(20-31)52-24-28-9-13-30(40)14-10-28)42(22-37(45)46)54(49,50)33-17-5-26(2)6-18-33/h3-20H,21-24H2,1-2H3,(H,43,44)(H,45,46)
AuxInfo	1/1/N:33,34,5,6,7,8,1,2,3,4,9,10,11,12,13,14,15,16,17,18,37,38,35,36,19,20,21,22,27,28,23,29,30,25,26,31,32,24,51,52,39,40,41,47,42,48,43,44,45,46,49,50,53,54/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(23,24)(27,28)(29,30)(34,35)(39,40)(43,44)(45,46)(47,48)(49,50)(51,52)/F:33,34,5,6,7,8,1,2,3,4,9,10,11,12,13,14,15,16,17,18,37,38,35,36,19,20,21,22,27,28,23,29,30,25,26,31,32,24,51,52,39,40,47,41,48,42,43,44,45,46,49,50,53,54/E:(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(23,24)(27,28)(29,30)(34,35)(39,40)(47,48)(49,50)(51,52)/CRV:53.6,54.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;d1;s2;d3;s4;d5;s6;d7;s8;;;s5d6;s7d8;s1d2;s3d4;d17s18;;s17d24;d18s24;s9d10;s11d12;s13d14;s15d16;;;s19;s20;s21;s22;s31;s32;s23s37;s24s38;d31;d32;;;;;s31;s32;s25s35;s26s36;s27;s28;s29s39d43d44;s30s40d45d46;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s47;s48;/rC:-.8675,.4975,0;.8675,.4975,0;-4.3345,-5.5053,0;-3.4692,-7.0092,0;-7.5929,-2.6132,0;-6.7298,-4.1182,0;-.2129,-7.8921,0;1.5221,-7.8895,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2058,-6.0067,0;-4.3405,-7.5105,0;-6.721,-2.1131,0;-5.8578,-3.6182,0;-.2144,-6.8869,0;1.5206,-6.8843,0;-1.7328,-2.0012,0;-2.6025,-3.5027,0;-7.5929,-3.6132,0;.6554,-8.3883,0;;-3.4707,-6.0091,0;-2.601,-2.4975,0;-.8675,-3.5052,0;-.866,-2.5,0;-1.7357,-4.0116,0;0,2.0104,0;-5.2132,-7.0118,0;-5.849,-2.6131,0;.6524,-6.3779,0;-4.1082,.3819,0;2.3799,-3.3753,0;-8.4604,-4.1107,0;.6569,-9.3883,0;0,-1,0;-2.6039,-5.5104,0;-4.1111,-.6181,0;1.5146,-3.8766,0;-4.114,-1.6181,0;.6494,-4.3779,0;-4.9728,.8844,0;3.2467,-3.874,0;-5.479,-1.2481,0;-4.484,-2.983,0;-.3491,-5.3794,0;1.6509,-5.3764,0;-3.2407,.8794,0;2.3784,-2.3753,0;0,-2,0;-1.7372,-5.0116,0;0,3.0104,0;-6.0799,-7.5105,0;-4.9815,-2.1156,0;.6509,-5.3779,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3331,-5.0053,0;-3.0362,-7.2592,0;-8.0256,-2.3625,0;-6.732,-4.6182,0;-.6451,-8.1434,0;1.9552,-8.1395,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6377,-5.7548,0;-4.3397,-8.0105,0;-6.721,-1.6131,0;-5.4263,-3.8707,0;-.6485,-6.6389,0;1.954,-6.635,0;-1.7321,-1.5012,0;-3.0366,-3.7508,0;-8.2117,-4.5444,0;-8.7091,-3.6769,0;-8.8941,-4.3594,0;.1569,-9.3891,0;1.1569,-9.3876,0;.6576,-9.8883,0;.5,-1,0;-.5,-1,0;-2.3545,-5.9438,0;-2.8533,-5.077,0;-4.6111,-.6166,0;-3.6111,-.6195,0;1.7653,-4.3093,0;1.264,-3.444,0;-3.2393,1.3794,0;2.8111,-2.1247,0;
Duplicates	CHEMBL5190510
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190510.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190510.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190510.sdf