CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194838_s0_p0 (2537483)

Formula C₄₂H₄₂F₃N₁₁O₇

MW 869.86

InChIKey CDTQXWDBHCWCFC-OUZNJVAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 63

Number_Rings 7

Number_Bonds 111

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 18

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 1.4

logP 4.8197

PSA 219.33

MR 238.278

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.42911

PM7_Total_Energy_ev -11237.11936

PM7_Electronic_Energy_ev -139253.11143

PM7_Dipole_Debye 16.96197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.996

PM7_LUMO_Energy_ev -1.568

PM7_COSMO_Area_square_ang 697.51

PM7_COSMO_Volue_cubic_ang 1022.11

PM7_Electron_Affinity_ev 1.568

PM7_Ionization_Energy_ev 7.996

PM7_Energy_Gap_ev 6.428

PM7_Global_Hardness_ev 3.214

PM7_Global_Softness_ev 0.3111387678904792

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -0.8035

PM7_Electrophilicity_ev 3.5574866210329805

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-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)N4CCN(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)N1CCN(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)/f/h47,49-52H

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)/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:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8348,-16.5213,0;.868,.5079,0;.8787,-10.516,0;.0319,-16.0225,0;-.8334,-17.5265,0;;.8844,-11.5161,0;.868,-1.5037,0;-.8565,-10.5211,0;.9016,-17.524,0;2.6248,-13.511,0;1.736,0,0;1.736,-1.0071,0;2.6278,-14.5161,0;.0126,-10.016,0;0,-1.0058,0;.9002,-16.5188,0;.0349,-18.0329,0;.0153,-12.0211,0;-.8595,-11.5262,0;1.7618,-15.0163,0;.89,-13.5161,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;1.7713,-21.0304,0;.9046,-20.5317,0;.9031,-19.5317,0;.0056,-5.0058,0;5.626,1.128,0;4.863,.4815,0;-.8569,-8.5196,0;.8779,-8.5172,0;-.8583,-7.5145,0;.8765,-7.5121,0;5.0358,-.5035,0;-2.5916,-11.5312,0;.007,-6.0058,0;-.8639,-2.507,0;-.8625,-3.507,0;4.1446,-15.3888,0;1.756,-13.0061,0;.893,-14.5212,0;6.7536,-.2023,0;.0112,-9.016,0;3.2858,-.5036,0;.0084,-7.0058,0;1.7647,-16.0163,0;.0211,-13.0211,0;.0363,-19.0329,0;-.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;1.7684,-19.0304,0;.8709,-4.5046,0;-1.7241,-12.0287,0;3.646,-16.2556,0;4.6433,-14.522,0;5.0114,-15.8875,0;-1.2679,-16.2713,0;.868,1.0079,0;1.311,-10.2648,0;.0312,-15.5225,0;-1.2668,-17.7759,0;-.4337,.2487,0;1.3185,-11.7642,0;.8677,-2.0037,0;-1.2894,-10.271,0;1.3357,-17.7721,0;3.0578,-13.261,0;1.772,-21.5304,0;2.204,-20.7798,0;.4719,-20.7823,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-1.0264,-8.99,0;-1.3495,-8.4339,0;1.3703,-8.4301,0;1.0487,-8.9871,0;-1.3504,-7.603,0;-1.0318,-7.0456,0;1.0487,-7.0427,0;1.3689,-7.5992,0;4.9495,-.996,0;-2.3428,-11.0974,0;-2.8403,-11.9649,0;-3.0253,-11.2824,0;.507,-6.0051,0;-.493,-6.0065,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;7.2238,-.3724,0;2.1985,-16.265,0;-.4104,-13.2736,0;-.3963,-19.2836,0;-1.2987,-1.2576,0;-1.2938,-4.7576,0;

Duplicates CHEMBL5194838_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194838_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194838_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194838_s0_p0.sdf

Formula	C₄₂H₄₂F₃N₁₁O₇
MW	869.86
InChIKey	CDTQXWDBHCWCFC-OUZNJVAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	63
Number_Rings	7
Number_Bonds	111
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	18
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	1.4
logP	4.8197
PSA	219.33
MR	238.278
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.42911
PM7_Total_Energy_ev	-11237.11936
PM7_Electronic_Energy_ev	-139253.11143
PM7_Dipole_Debye	16.96197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.996
PM7_LUMO_Energy_ev	-1.568
PM7_COSMO_Area_square_ang	697.51
PM7_COSMO_Volue_cubic_ang	1022.11
PM7_Electron_Affinity_ev	1.568
PM7_Ionization_Energy_ev	7.996
PM7_Energy_Gap_ev	6.428
PM7_Global_Hardness_ev	3.214
PM7_Global_Softness_ev	0.3111387678904792
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-0.8035
PM7_Electrophilicity_ev	3.5574866210329805
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-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)N4CCN(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)N1CCN(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)/f/h47,49-52H
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)/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:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8348,-16.5213,0;.868,.5079,0;.8787,-10.516,0;.0319,-16.0225,0;-.8334,-17.5265,0;;.8844,-11.5161,0;.868,-1.5037,0;-.8565,-10.5211,0;.9016,-17.524,0;2.6248,-13.511,0;1.736,0,0;1.736,-1.0071,0;2.6278,-14.5161,0;.0126,-10.016,0;0,-1.0058,0;.9002,-16.5188,0;.0349,-18.0329,0;.0153,-12.0211,0;-.8595,-11.5262,0;1.7618,-15.0163,0;.89,-13.5161,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;1.7713,-21.0304,0;.9046,-20.5317,0;.9031,-19.5317,0;.0056,-5.0058,0;5.626,1.128,0;4.863,.4815,0;-.8569,-8.5196,0;.8779,-8.5172,0;-.8583,-7.5145,0;.8765,-7.5121,0;5.0358,-.5035,0;-2.5916,-11.5312,0;.007,-6.0058,0;-.8639,-2.507,0;-.8625,-3.507,0;4.1446,-15.3888,0;1.756,-13.0061,0;.893,-14.5212,0;6.7536,-.2023,0;.0112,-9.016,0;3.2858,-.5036,0;.0084,-7.0058,0;1.7647,-16.0163,0;.0211,-13.0211,0;.0363,-19.0329,0;-.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;1.7684,-19.0304,0;.8709,-4.5046,0;-1.7241,-12.0287,0;3.646,-16.2556,0;4.6433,-14.522,0;5.0114,-15.8875,0;-1.2679,-16.2713,0;.868,1.0079,0;1.311,-10.2648,0;.0312,-15.5225,0;-1.2668,-17.7759,0;-.4337,.2487,0;1.3185,-11.7642,0;.8677,-2.0037,0;-1.2894,-10.271,0;1.3357,-17.7721,0;3.0578,-13.261,0;1.772,-21.5304,0;2.204,-20.7798,0;.4719,-20.7823,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-1.0264,-8.99,0;-1.3495,-8.4339,0;1.3703,-8.4301,0;1.0487,-8.9871,0;-1.3504,-7.603,0;-1.0318,-7.0456,0;1.0487,-7.0427,0;1.3689,-7.5992,0;4.9495,-.996,0;-2.3428,-11.0974,0;-2.8403,-11.9649,0;-3.0253,-11.2824,0;.507,-6.0051,0;-.493,-6.0065,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-.3625,-3.5063,0;-1.3625,-3.5077,0;7.2238,-.3724,0;2.1985,-16.265,0;-.4104,-13.2736,0;-.3963,-19.2836,0;-1.2987,-1.2576,0;-1.2938,-4.7576,0;
Duplicates	CHEMBL5194838_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194838_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194838_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194838_s0_p0.sdf