CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194838_s0_p7 (2537484)

Formula C₄₂H₄₃F₃N₁₁O₇

MW 870.87

InChIKey CDTQXWDBHCWCFC-HGYSOYCUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 106

Number_Heavy_Atoms 63

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 18

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 1.4

logP 5.0339

PSA 220.53

MR 239.241

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.04715

PM7_Total_Energy_ev -11243.92593

PM7_Electronic_Energy_ev -143952.48715

PM7_Dipole_Debye 35.71255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.277

PM7_LUMO_Energy_ev -4.409

PM7_COSMO_Area_square_ang 660.21

PM7_COSMO_Volue_cubic_ang 1010.63

PM7_Electron_Affinity_ev 4.409

PM7_Ionization_Energy_ev 10.277

PM7_Energy_Gap_ev 5.868

PM7_Global_Hardness_ev 2.934

PM7_Global_Softness_ev 0.34083162917518744

PM7_Chemical_Potential_ev -7.343

PM7_Electronigativity_ev 7.343

PM7_Back_Donation_Energy_ev -0.7335

PM7_Electrophilicity_ev 9.188760906612133

OPENEYE_Name ~{N}-[3-[[2-[4-[4-[2-[2-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-5-yl]amino]ethylamino]-2-oxo-ethyl]piperazin-4-ium-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

SMILES c1cc(cc(c1)NC(=O)C=C)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CC[NH+](CC4)CC(=O)NCCNc5ccc6c(c5)C(=O)N(C6=O)C7C(=O)NC(=O)CC7)C(F)(F)F

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CC[NH+](CC1)CC(=O)NCCNc1ccc2c(c1)C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C42H42F3N11O7/c1-3-34(57)49-25-5-4-6-26(19-25)50-37-30(42(43,44)45)22-48-41(53-37)51-31-10-8-27(21-33(31)63-2)55-17-15-54(16-18-55)23-36(59)47-14-13-46-24-7-9-28-29(20-24)40(62)56(39(28)61)32-11-12-35(58)52-38(32)60/h3-10,19-22,32,46H,1,11-18,23H2,2H3,(H,47,59)(H,49,57)(H,52,58,60)(H2,48,50,51,53)/p+1/fC42H43F3N11O7/h47,49-52,54H/q+1

InChI_3D 1S/C42H42F3N11O7/c1-3-34(57)49-25-5-4-6-26(19-25)50-37-30(42(43,44)45)22-48-41(53-37)51-31-10-8-27(21-33(31)63-2)55-17-15-54(16-18-55)23-36(59)47-14-13-46-24-7-9-28-29(20-24)40(62)56(39(28)61)32-11-12-35(58)52-38(32)60/h3-10,19-22,32,46H,1,11-18,23H2,2H3,(H,47,59)(H,49,57)(H,52,58,60)(H2,48,50,51,53)/p+1/t32-/m0/s1

AuxInfo 1/1/N:27,38,28,1,5,4,6,3,2,7,32,31,40,41,35,36,33,34,10,8,9,11,39,16,18,17,15,12,13,14,19,37,20,29,25,30,21,26,23,24,22,42,61,62,63,52,53,43,51,49,50,45,44,48,46,47,58,56,59,57,54,55,60/E:(15,16)(17,18)(43,44,45)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;;;;s2;s8d12;d11;s3d9;s6d8;s4d10;d5s10;s7;s9d19;s14;;s12;s13;;;;d27;s28;;s25;s31;;;s33;s34;s26s32;;s30;;s40;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s17s21;s19s22;s18s29;s16s40;s30s41;d23;d24;d25;d26;d29;d30;s20s38;s42;s42;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s45;s49;s50;s51;s52;s53;s48;/rC:5.5531,-15.0485,0;.868,.5079,0;-.1175,-10.9991,0;4.5694,-15.2282,0;6.2018,-15.8164,0;;.5245,-11.7658,0;.868,-1.5037,0;1.2096,-9.8813,0;4.8764,-16.936,0;.9676,-14.988,0;1.736,0,0;1.736,-1.0071,0;1.615,-15.7568,0;.22,-10.0577,0;0,-1.0058,0;4.2277,-16.1681,0;5.8667,-16.764,0;1.5141,-11.5894,0;1.8617,-10.6462,0;2.599,-15.5786,0;2.2945,-13.8705,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;6.4794,-20.1735,0;6.8183,-19.2327,0;6.173,-18.4688,0;-1.7264,-5.0082,0;5.626,1.128,0;4.863,.4815,0;-.0838,-8.3539,0;-1.4091,-9.4735,0;-.7325,-7.5861,0;-2.0577,-8.7057,0;5.0358,-.5035,0;3.4904,-11.2356,0;-1.725,-6.0082,0;-.8639,-2.507,0;-.8625,-3.507,0;1.0218,-17.4032,0;1.3041,-14.0411,0;2.942,-14.6393,0;6.7536,-.2023,0;-.4253,-9.2938,0;3.2858,-.5036,0;-1.7226,-7.7582,0;3.2432,-16.3435,0;2.6375,-12.9312,0;6.512,-17.528,0;-.8653,-1.507,0;-.8611,-4.507,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;5.1888,-18.6457,0;-2.5932,-4.5094,0;2.8461,-10.4707,0;1.9626,-17.7422,0;.081,-17.0641,0;.6828,-18.3439,0;5.7219,-14.5778,0;.868,1.0079,0;-.6098,-11.0868,0;4.2468,-14.8463,0;6.6936,-15.7265,0;-.4337,.2487,0;.3537,-12.2357,0;.8677,-2.0037,0;1.3783,-9.4106,0;4.7055,-17.4059,0;.4756,-15.0772,0;6.802,-20.5555,0;5.9872,-20.262,0;7.3104,-19.1443,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;.3495,-8.6033,0;.2366,-7.9701,0;-1.841,-9.7253,0;-1.2356,-9.9424,0;-.2998,-7.3355,0;-.9032,-7.1162,0;-2.4925,-8.4588,0;-2.3771,-9.0904,0;4.9495,-.996,0;3.1079,-11.5577,0;3.8728,-10.9135,0;3.8125,-11.618,0;-2.225,-6.0089,0;-1.225,-6.0075,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;7.2238,-.3724,0;3.0731,-16.8137,0;3.13,-12.8449,0;7.0041,-17.4396,0;-1.2987,-1.2576,0;-.4278,-4.7564,0;-2.2154,-7.674,0;

Duplicates CHEMBL5194838_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194838_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194838_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194838_s0_p7.sdf

Formula	C₄₂H₄₃F₃N₁₁O₇
MW	870.87
InChIKey	CDTQXWDBHCWCFC-HGYSOYCUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	106
Number_Heavy_Atoms	63
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	18
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	1.4
logP	5.0339
PSA	220.53
MR	239.241
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.04715
PM7_Total_Energy_ev	-11243.92593
PM7_Electronic_Energy_ev	-143952.48715
PM7_Dipole_Debye	35.71255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.277
PM7_LUMO_Energy_ev	-4.409
PM7_COSMO_Area_square_ang	660.21
PM7_COSMO_Volue_cubic_ang	1010.63
PM7_Electron_Affinity_ev	4.409
PM7_Ionization_Energy_ev	10.277
PM7_Energy_Gap_ev	5.868
PM7_Global_Hardness_ev	2.934
PM7_Global_Softness_ev	0.34083162917518744
PM7_Chemical_Potential_ev	-7.343
PM7_Electronigativity_ev	7.343
PM7_Back_Donation_Energy_ev	-0.7335
PM7_Electrophilicity_ev	9.188760906612133
OPENEYE_Name	~{N}-[3-[[2-[4-[4-[2-[2-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-5-yl]amino]ethylamino]-2-oxo-ethyl]piperazin-4-ium-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)NC(=O)C=C)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CC[NH+](CC4)CC(=O)NCCNc5ccc6c(c5)C(=O)N(C6=O)C7C(=O)NC(=O)CC7)C(F)(F)F
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CC[NH+](CC1)CC(=O)NCCNc1ccc2c(c1)C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C42H42F3N11O7/c1-3-34(57)49-25-5-4-6-26(19-25)50-37-30(42(43,44)45)22-48-41(53-37)51-31-10-8-27(21-33(31)63-2)55-17-15-54(16-18-55)23-36(59)47-14-13-46-24-7-9-28-29(20-24)40(62)56(39(28)61)32-11-12-35(58)52-38(32)60/h3-10,19-22,32,46H,1,11-18,23H2,2H3,(H,47,59)(H,49,57)(H,52,58,60)(H2,48,50,51,53)/p+1/fC42H43F3N11O7/h47,49-52,54H/q+1
InChI_3D	1S/C42H42F3N11O7/c1-3-34(57)49-25-5-4-6-26(19-25)50-37-30(42(43,44)45)22-48-41(53-37)51-31-10-8-27(21-33(31)63-2)55-17-15-54(16-18-55)23-36(59)47-14-13-46-24-7-9-28-29(20-24)40(62)56(39(28)61)32-11-12-35(58)52-38(32)60/h3-10,19-22,32,46H,1,11-18,23H2,2H3,(H,47,59)(H,49,57)(H,52,58,60)(H2,48,50,51,53)/p+1/t32-/m0/s1
AuxInfo	1/1/N:27,38,28,1,5,4,6,3,2,7,32,31,40,41,35,36,33,34,10,8,9,11,39,16,18,17,15,12,13,14,19,37,20,29,25,30,21,26,23,24,22,42,61,62,63,52,53,43,51,49,50,45,44,48,46,47,58,56,59,57,54,55,60/E:(15,16)(17,18)(43,44,45)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;;;;s2;s8d12;d11;s3d9;s6d8;s4d10;d5s10;s7;s9d19;s14;;s12;s13;;;;d27;s28;;s25;s31;;;s33;s34;s26s32;;s30;;s40;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s17s21;s19s22;s18s29;s16s40;s30s41;d23;d24;d25;d26;d29;d30;s20s38;s42;s42;s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s45;s49;s50;s51;s52;s53;s48;/rC:5.5531,-15.0485,0;.868,.5079,0;-.1175,-10.9991,0;4.5694,-15.2282,0;6.2018,-15.8164,0;;.5245,-11.7658,0;.868,-1.5037,0;1.2096,-9.8813,0;4.8764,-16.936,0;.9676,-14.988,0;1.736,0,0;1.736,-1.0071,0;1.615,-15.7568,0;.22,-10.0577,0;0,-1.0058,0;4.2277,-16.1681,0;5.8667,-16.764,0;1.5141,-11.5894,0;1.8617,-10.6462,0;2.599,-15.5786,0;2.2945,-13.8705,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;6.4794,-20.1735,0;6.8183,-19.2327,0;6.173,-18.4688,0;-1.7264,-5.0082,0;5.626,1.128,0;4.863,.4815,0;-.0838,-8.3539,0;-1.4091,-9.4735,0;-.7325,-7.5861,0;-2.0577,-8.7057,0;5.0358,-.5035,0;3.4904,-11.2356,0;-1.725,-6.0082,0;-.8639,-2.507,0;-.8625,-3.507,0;1.0218,-17.4032,0;1.3041,-14.0411,0;2.942,-14.6393,0;6.7536,-.2023,0;-.4253,-9.2938,0;3.2858,-.5036,0;-1.7226,-7.7582,0;3.2432,-16.3435,0;2.6375,-12.9312,0;6.512,-17.528,0;-.8653,-1.507,0;-.8611,-4.507,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;5.1888,-18.6457,0;-2.5932,-4.5094,0;2.8461,-10.4707,0;1.9626,-17.7422,0;.081,-17.0641,0;.6828,-18.3439,0;5.7219,-14.5778,0;.868,1.0079,0;-.6098,-11.0868,0;4.2468,-14.8463,0;6.6936,-15.7265,0;-.4337,.2487,0;.3537,-12.2357,0;.8677,-2.0037,0;1.3783,-9.4106,0;4.7055,-17.4059,0;.4756,-15.0772,0;6.802,-20.5555,0;5.9872,-20.262,0;7.3104,-19.1443,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;.3495,-8.6033,0;.2366,-7.9701,0;-1.841,-9.7253,0;-1.2356,-9.9424,0;-.2998,-7.3355,0;-.9032,-7.1162,0;-2.4925,-8.4588,0;-2.3771,-9.0904,0;4.9495,-.996,0;3.1079,-11.5577,0;3.8728,-10.9135,0;3.8125,-11.618,0;-2.225,-6.0089,0;-1.225,-6.0075,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;7.2238,-.3724,0;3.0731,-16.8137,0;3.13,-12.8449,0;7.0041,-17.4396,0;-1.2987,-1.2576,0;-.4278,-4.7564,0;-2.2154,-7.674,0;
Duplicates	CHEMBL5194838_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194838_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194838_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194838_s0_p7.sdf