CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185559_s0_p0 (2527357)

Formula C₄₅H₄₈F₃N₁₁O₇

MW 911.94

InChIKey XMLUWHZDWMZRLS-NCAVJHNTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 66

Number_Rings 7

Number_Bonds 120

Rotat_Bonds 20

Unbranched_Chain 7

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 3.23

logP 5.99

PSA 219.33

MR 252.699

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.07868

PM7_Total_Energy_ev -11687.3029

PM7_Electronic_Energy_ev -152890.94401

PM7_Dipole_Debye 12.86193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.843

PM7_LUMO_Energy_ev -1.849

PM7_COSMO_Area_square_ang 734.32

PM7_COSMO_Volue_cubic_ang 1076.04

PM7_Electron_Affinity_ev 1.849

PM7_Ionization_Energy_ev 7.843

PM7_Energy_Gap_ev 5.994

PM7_Global_Hardness_ev 2.997

PM7_Global_Softness_ev 0.333667000333667

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -0.74925

PM7_Electrophilicity_ev 3.9178705372038705

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

SMILES c1cc2c(c(c1)NCCCCCNC(=O)CN3CCN(CC3)c4ccc(c(c4)OC)Nc5ncc(c(n5)Nc6cccc(c6)NC(=O)C=C)C(F)(F)F)C(=O)N(C2=O)C7C(=O)NC(=O)CC7

Canonical_SMILES C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCN(CC1)CC(=O)NCCCCCNc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C45H48F3N11O7/c1-3-36(60)52-27-9-7-10-28(23-27)53-40-31(45(46,47)48)25-51-44(56-40)54-32-14-13-29(24-35(32)66-2)58-21-19-57(20-22-58)26-38(62)50-18-6-4-5-17-49-33-12-8-11-30-39(33)43(65)59(42(30)64)34-15-16-37(61)55-41(34)63/h3,7-14,23-25,34,49H,1,4-6,15-22,26H2,2H3,(H,50,62)(H,52,60)(H,55,61,63)(H2,51,53,54,56)/f/h50,52-55H

InChI_3D 1S/C45H48F3N11O7/c1-3-36(60)52-27-9-7-10-28(23-27)53-40-31(45(46,47)48)25-51-44(56-40)54-32-14-13-29(24-35(32)66-2)58-21-19-57(20-22-58)26-38(62)50-18-6-4-5-17-49-33-12-8-11-30-39(33)43(65)59(42(30)64)34-15-16-37(61)55-41(34)63/h3,7-14,23-25,34,49H,1,4-6,15-22,26H2,2H3,(H,50,62)(H,52,60)(H,55,61,63)(H2,51,53,54,56)/t34-/m0/s1

AuxInfo 1/1/N:27,38,28,40,41,42,2,1,7,6,3,5,4,8,32,31,43,44,35,36,33,34,10,9,11,39,17,16,15,12,14,19,18,37,20,29,25,30,13,21,26,23,24,22,45,64,65,66,55,56,46,54,52,53,48,47,51,49,50,61,59,62,60,57,58,63/E:(19,20)(21,22)(46,47,48)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;;;s3;d12;d11;s4d9;s6d10;d7s10;d5s13;s8;s9d19;s14;;s12;s13;;;;d27;s28;;s25;s31;;;s33;s34;s26s32;;s30;;s40;s40;s41;s42;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s16s21;s19s22;s17s29;s18s43;s30s44;d23;d24;d25;d26;d29;d30;s20s38;s45;s45;s45;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;s42;s42;s43;s43;s44;s44;s48;s52;s53;s54;s55;s56;/rC:;-15.6174,-12.9908,0;.868,.5079,0;-9.5378,-8.5042,0;0,-1.0058,0;-15.611,-11.9908,0;-14.7486,-13.4964,0;-10.4063,-8.9999,0;-8.6734,-10.0086,0;-13.8759,-11.997,0;-13.0047,-8.4923,0;1.736,0,0;1.736,-1.0071,0;-13.8762,-8.9931,0;-8.6713,-9.0034,0;-14.7446,-11.4913,0;-13.8735,-13.0021,0;.868,-1.5037,0;-10.4084,-10.0051,0;-9.5419,-10.5146,0;-13.8755,-9.9931,0;-12.1404,-9.9965,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-12.152,-16.0082,0;-12.1485,-15.0082,0;-13.0127,-14.5051,0;-4.331,-6.5008,0;5.626,1.128,0;4.863,.4815,0;-7.8072,-7.5039,0;-6.9407,-9.0068,0;-6.9365,-7.0019,0;-6.07,-8.5047,0;5.0358,-.5035,0;-8.6789,-12.0163,0;-5.1973,-7.0003,0;-1.7315,-4.0022,0;-.8652,-3.5027,0;-2.5978,-4.5017,0;.0011,-3.0032,0;-3.4641,-5.0013,0;-15.3911,-8.117,0;-12.1325,-8.9916,0;-13.0119,-10.4973,0;6.7536,-.2023,0;-7.805,-8.5039,0;3.2858,-.5036,0;-6.0636,-7.4998,0;-14.7425,-10.4913,0;-11.2769,-10.5008,0;-13.0092,-13.5051,0;.8674,-2.5037,0;-4.3304,-5.5008,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-13.8805,-15.0021,0;-3.4652,-7.0013,0;-9.5439,-11.5146,0;-15.8917,-8.9827,0;-14.8905,-7.2514,0;-16.2568,-7.6164,0;-.4337,.2487,0;-16.0517,-13.2386,0;.868,1.0079,0;-9.5368,-8.0042,0;-.4327,-1.2564,0;-16.0431,-11.7392,0;-14.7519,-13.9964,0;-10.8385,-8.7484,0;-8.2401,-10.2582,0;-13.4427,-11.7472,0;-13.0051,-7.9923,0;-11.7199,-16.2597,0;-12.5859,-16.2567,0;-11.7146,-14.7597,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-8.2995,-7.5914,0;-7.9784,-7.0341,0;-6.6199,-9.3903,0;-7.263,-9.389,0;-7.2584,-6.6193,0;-6.6164,-6.6178,0;-5.5772,-8.4201,0;-5.9001,-8.975,0;4.9495,-.996,0;-8.428,-11.5838,0;-8.9298,-12.4488,0;-8.2464,-12.2672,0;-4.9475,-7.4334,0;-5.447,-6.5671,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-2.348,-4.9349,0;-2.8475,-4.0686,0;.2509,-3.4364,0;-.2486,-2.5701,0;-3.2143,-5.4344,0;-3.7139,-4.5681,0;7.2238,-.3724,0;-15.175,-10.2404,0;-11.2793,-11.0008,0;-12.5753,-13.2567,0;1.3003,-2.7539,0;-4.7633,-5.2505,0;

Duplicates CHEMBL5185559_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185559_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185559_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185559_s0_p0.sdf

Formula	C₄₅H₄₈F₃N₁₁O₇
MW	911.94
InChIKey	XMLUWHZDWMZRLS-NCAVJHNTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	66
Number_Rings	7
Number_Bonds	120
Rotat_Bonds	20
Unbranched_Chain	7
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	3.23
logP	5.99
PSA	219.33
MR	252.699
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.07868
PM7_Total_Energy_ev	-11687.3029
PM7_Electronic_Energy_ev	-152890.94401
PM7_Dipole_Debye	12.86193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.843
PM7_LUMO_Energy_ev	-1.849
PM7_COSMO_Area_square_ang	734.32
PM7_COSMO_Volue_cubic_ang	1076.04
PM7_Electron_Affinity_ev	1.849
PM7_Ionization_Energy_ev	7.843
PM7_Energy_Gap_ev	5.994
PM7_Global_Hardness_ev	2.997
PM7_Global_Softness_ev	0.333667000333667
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-0.74925
PM7_Electrophilicity_ev	3.9178705372038705
OPENEYE_Name	~{N}-[3-[[2-[4-[4-[2-[5-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]pentylamino]-2-oxo-ethyl]piperazin-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc2c(c(c1)NCCCCCNC(=O)CN3CCN(CC3)c4ccc(c(c4)OC)Nc5ncc(c(n5)Nc6cccc(c6)NC(=O)C=C)C(F)(F)F)C(=O)N(C2=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1C(F)(F)F)Nc1ccc(cc1OC)N1CCN(CC1)CC(=O)NCCCCCNc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C45H48F3N11O7/c1-3-36(60)52-27-9-7-10-28(23-27)53-40-31(45(46,47)48)25-51-44(56-40)54-32-14-13-29(24-35(32)66-2)58-21-19-57(20-22-58)26-38(62)50-18-6-4-5-17-49-33-12-8-11-30-39(33)43(65)59(42(30)64)34-15-16-37(61)55-41(34)63/h3,7-14,23-25,34,49H,1,4-6,15-22,26H2,2H3,(H,50,62)(H,52,60)(H,55,61,63)(H2,51,53,54,56)/f/h50,52-55H
InChI_3D	1S/C45H48F3N11O7/c1-3-36(60)52-27-9-7-10-28(23-27)53-40-31(45(46,47)48)25-51-44(56-40)54-32-14-13-29(24-35(32)66-2)58-21-19-57(20-22-58)26-38(62)50-18-6-4-5-17-49-33-12-8-11-30-39(33)43(65)59(42(30)64)34-15-16-37(61)55-41(34)63/h3,7-14,23-25,34,49H,1,4-6,15-22,26H2,2H3,(H,50,62)(H,52,60)(H,55,61,63)(H2,51,53,54,56)/t34-/m0/s1
AuxInfo	1/1/N:27,38,28,40,41,42,2,1,7,6,3,5,4,8,32,31,43,44,35,36,33,34,10,9,11,39,17,16,15,12,14,19,18,37,20,29,25,30,13,21,26,23,24,22,45,64,65,66,55,56,46,54,52,53,48,47,51,49,50,61,59,62,60,57,58,63/E:(19,20)(21,22)(46,47,48)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;;;s3;d12;d11;s4d9;s6d10;d7s10;d5s13;s8;s9d19;s14;;s12;s13;;;;d27;s28;;s25;s31;;;s33;s34;s26s32;;s30;;s40;s40;s41;s42;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s16s21;s19s22;s17s29;s18s43;s30s44;d23;d24;d25;d26;d29;d30;s20s38;s45;s45;s45;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;s42;s42;s43;s43;s44;s44;s48;s52;s53;s54;s55;s56;/rC:;-15.6174,-12.9908,0;.868,.5079,0;-9.5378,-8.5042,0;0,-1.0058,0;-15.611,-11.9908,0;-14.7486,-13.4964,0;-10.4063,-8.9999,0;-8.6734,-10.0086,0;-13.8759,-11.997,0;-13.0047,-8.4923,0;1.736,0,0;1.736,-1.0071,0;-13.8762,-8.9931,0;-8.6713,-9.0034,0;-14.7446,-11.4913,0;-13.8735,-13.0021,0;.868,-1.5037,0;-10.4084,-10.0051,0;-9.5419,-10.5146,0;-13.8755,-9.9931,0;-12.1404,-9.9965,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-12.152,-16.0082,0;-12.1485,-15.0082,0;-13.0127,-14.5051,0;-4.331,-6.5008,0;5.626,1.128,0;4.863,.4815,0;-7.8072,-7.5039,0;-6.9407,-9.0068,0;-6.9365,-7.0019,0;-6.07,-8.5047,0;5.0358,-.5035,0;-8.6789,-12.0163,0;-5.1973,-7.0003,0;-1.7315,-4.0022,0;-.8652,-3.5027,0;-2.5978,-4.5017,0;.0011,-3.0032,0;-3.4641,-5.0013,0;-15.3911,-8.117,0;-12.1325,-8.9916,0;-13.0119,-10.4973,0;6.7536,-.2023,0;-7.805,-8.5039,0;3.2858,-.5036,0;-6.0636,-7.4998,0;-14.7425,-10.4913,0;-11.2769,-10.5008,0;-13.0092,-13.5051,0;.8674,-2.5037,0;-4.3304,-5.5008,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-13.8805,-15.0021,0;-3.4652,-7.0013,0;-9.5439,-11.5146,0;-15.8917,-8.9827,0;-14.8905,-7.2514,0;-16.2568,-7.6164,0;-.4337,.2487,0;-16.0517,-13.2386,0;.868,1.0079,0;-9.5368,-8.0042,0;-.4327,-1.2564,0;-16.0431,-11.7392,0;-14.7519,-13.9964,0;-10.8385,-8.7484,0;-8.2401,-10.2582,0;-13.4427,-11.7472,0;-13.0051,-7.9923,0;-11.7199,-16.2597,0;-12.5859,-16.2567,0;-11.7146,-14.7597,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-8.2995,-7.5914,0;-7.9784,-7.0341,0;-6.6199,-9.3903,0;-7.263,-9.389,0;-7.2584,-6.6193,0;-6.6164,-6.6178,0;-5.5772,-8.4201,0;-5.9001,-8.975,0;4.9495,-.996,0;-8.428,-11.5838,0;-8.9298,-12.4488,0;-8.2464,-12.2672,0;-4.9475,-7.4334,0;-5.447,-6.5671,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-2.348,-4.9349,0;-2.8475,-4.0686,0;.2509,-3.4364,0;-.2486,-2.5701,0;-3.2143,-5.4344,0;-3.7139,-4.5681,0;7.2238,-.3724,0;-15.175,-10.2404,0;-11.2793,-11.0008,0;-12.5753,-13.2567,0;1.3003,-2.7539,0;-4.7633,-5.2505,0;
Duplicates	CHEMBL5185559_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185559_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185559_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185559_s0_p0.sdf