CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198609_s0_p0 (2541532)

Formula C₄₆H₅₀F₃N₁₁O₇

MW 925.97

InChIKey HLDZFDOEIBZQRP-FWAWZZBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 67

Number_Rings 7

Number_Bonds 123

Rotat_Bonds 21

Unbranched_Chain 8

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 3.72

logP 6.3801

PSA 219.33

MR 257.506

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.78792

PM7_Total_Energy_ev -11836.99673

PM7_Electronic_Energy_ev -154768.53335

PM7_Dipole_Debye 13.733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.797

PM7_LUMO_Energy_ev -1.58

PM7_COSMO_Area_square_ang 759.07

PM7_COSMO_Volue_cubic_ang 1092.5

PM7_Electron_Affinity_ev 1.58

PM7_Ionization_Energy_ev 7.797

PM7_Energy_Gap_ev 6.217

PM7_Global_Hardness_ev 3.1085

PM7_Global_Softness_ev 0.32169856844137046

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -0.777125

PM7_Electrophilicity_ev 3.5357941531285184

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

SMILES c1cc2c(c(c1)NCCCCCCNC(=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)NCCCCCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C46H50F3N11O7/c1-3-37(61)53-28-10-8-11-29(24-28)54-41-32(46(47,48)49)26-52-45(57-41)55-33-15-14-30(25-36(33)67-2)59-22-20-58(21-23-59)27-39(63)51-19-7-5-4-6-18-50-34-13-9-12-31-40(34)44(66)60(43(31)65)35-16-17-38(62)56-42(35)64/h3,8-15,24-26,35,50H,1,4-7,16-23,27H2,2H3,(H,51,63)(H,53,61)(H,56,62,64)(H2,52,54,55,57)/f/h51,53-56H

InChI_3D 1S/C46H50F3N11O7/c1-3-37(61)53-28-10-8-11-29(24-28)54-41-32(46(47,48)49)26-52-45(57-41)55-33-15-14-30(25-36(33)67-2)59-22-20-58(21-23-59)27-39(63)51-19-7-5-4-6-18-50-34-13-9-12-31-40(34)44(66)60(43(31)65)35-16-17-38(62)56-42(35)64/h3,8-15,24-26,35,50H,1,4-7,16-23,27H2,2H3,(H,51,63)(H,53,61)(H,56,62,64)(H2,52,54,55,57)/t35-/m1/s1

AuxInfo 1/1/N:27,38,28,40,41,42,43,2,1,7,6,3,5,4,8,32,31,44,45,35,36,33,34,10,9,11,39,17,16,15,12,14,19,18,37,20,29,25,30,13,21,26,23,24,22,46,65,66,67,56,57,47,55,53,54,49,48,52,50,51,62,60,63,61,58,59,64/E:(20,21)(22,23)(47,48,49)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s16s21;s19s22;s17s29;s18s44;s30s45;d23;d24;d25;d26;d29;d30;s20s38;s46;s46;s46;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;s45;s45;s49;s53;s54;s55;s56;s57;/rC:;-15.5832,-12.0236,0;.868,.5079,0;-10.4048,-9.0025,0;0,-1.0058,0;-15.5943,-11.0237,0;-16.4496,-12.5333,0;-11.269,-9.5058,0;-11.2738,-7.5006,0;-17.3293,-11.0379,0;-14.7495,-7.5141,0;1.736,0,0;1.736,-1.0071,0;-15.6165,-8.0225,0;-10.4028,-8.0024,0;-16.463,-10.5282,0;-17.3271,-12.0431,0;.868,-1.5037,0;-12.14,-9.0039,0;-12.1468,-7.9988,0;-15.607,-9.0224,0;-13.872,-9.0106,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-20.791,-12.0714,0;-19.921,-12.5643,0;-19.0591,-12.0572,0;-6.0625,-5.4998,0;5.626,1.128,0;4.863,.4815,0;-8.6722,-8.0058,0;-9.5387,-6.5029,0;-7.8014,-7.5038,0;-8.668,-6.0009,0;5.0358,-.5035,0;-13.0141,-6.4996,0;-6.9288,-5.9993,0;-1.7315,-4.0022,0;-2.5978,-4.5017,0;-.8652,-3.5027,0;-3.4641,-5.0013,0;.0011,-3.0032,0;-4.3304,-5.5008,0;-17.1391,-7.1598,0;-13.873,-8.0056,0;-14.7391,-9.519,0;6.7536,-.2023,0;-9.5365,-7.5029,0;3.2858,-.5036,0;-7.7951,-6.4988,0;-16.4697,-9.5282,0;-13.0041,-9.5073,0;-18.189,-12.5501,0;.8674,-2.5037,0;-5.1967,-6.0003,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-19.0672,-11.0573,0;-6.0619,-4.4998,0;-13.0133,-7.4996,0;-17.6321,-8.0298,0;-16.6462,-6.2897,0;-18.0092,-6.6668,0;-.4337,.2487,0;-15.1478,-12.2694,0;.868,1.0079,0;-9.9716,-9.2521,0;-.4327,-1.2564,0;-15.1633,-10.7701,0;-16.444,-13.0333,0;-11.2678,-10.0058,0;-11.2728,-7.0006,0;-17.7637,-10.7902,0;-14.7543,-7.0141,0;-21.222,-12.3249,0;-20.7951,-11.5714,0;-19.9169,-13.0643,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-8.9945,-8.3881,0;-8.3513,-8.3893,0;-9.7099,-6.0332,0;-10.031,-6.5904,0;-7.6316,-7.974,0;-7.3087,-7.4191,0;-8.3479,-5.6168,0;-8.9899,-5.6183,0;4.9495,-.996,0;-12.5141,-6.4991,0;-13.5141,-6.5,0;-13.0146,-5.9996,0;-7.1785,-5.5661,0;-6.679,-6.4325,0;-1.4817,-4.4354,0;-1.9812,-3.5691,0;-2.8475,-4.0686,0;-2.348,-4.9349,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-3.7139,-4.5681,0;-3.2143,-5.4344,0;.2509,-3.4364,0;-.2486,-2.5701,0;-4.5802,-5.0676,0;-4.0807,-5.9339,0;7.2238,-.3724,0;-16.9044,-9.2812,0;-13.0022,-10.0073,0;-18.1849,-13.0501,0;1.3003,-2.7539,0;-5.197,-6.5003,0;

Duplicates CHEMBL5198609_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198609_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198609_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198609_s0_p0.sdf

Formula	C₄₆H₅₀F₃N₁₁O₇
MW	925.97
InChIKey	HLDZFDOEIBZQRP-FWAWZZBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	67
Number_Rings	7
Number_Bonds	123
Rotat_Bonds	21
Unbranched_Chain	8
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	3.72
logP	6.3801
PSA	219.33
MR	257.506
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.78792
PM7_Total_Energy_ev	-11836.99673
PM7_Electronic_Energy_ev	-154768.53335
PM7_Dipole_Debye	13.733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.797
PM7_LUMO_Energy_ev	-1.58
PM7_COSMO_Area_square_ang	759.07
PM7_COSMO_Volue_cubic_ang	1092.5
PM7_Electron_Affinity_ev	1.58
PM7_Ionization_Energy_ev	7.797
PM7_Energy_Gap_ev	6.217
PM7_Global_Hardness_ev	3.1085
PM7_Global_Softness_ev	0.32169856844137046
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-0.777125
PM7_Electrophilicity_ev	3.5357941531285184
OPENEYE_Name	~{N}-[3-[[2-[4-[4-[2-[6-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]hexylamino]-2-oxo-ethyl]piperazin-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc2c(c(c1)NCCCCCCNC(=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)NCCCCCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C46H50F3N11O7/c1-3-37(61)53-28-10-8-11-29(24-28)54-41-32(46(47,48)49)26-52-45(57-41)55-33-15-14-30(25-36(33)67-2)59-22-20-58(21-23-59)27-39(63)51-19-7-5-4-6-18-50-34-13-9-12-31-40(34)44(66)60(43(31)65)35-16-17-38(62)56-42(35)64/h3,8-15,24-26,35,50H,1,4-7,16-23,27H2,2H3,(H,51,63)(H,53,61)(H,56,62,64)(H2,52,54,55,57)/f/h51,53-56H
InChI_3D	1S/C46H50F3N11O7/c1-3-37(61)53-28-10-8-11-29(24-28)54-41-32(46(47,48)49)26-52-45(57-41)55-33-15-14-30(25-36(33)67-2)59-22-20-58(21-23-59)27-39(63)51-19-7-5-4-6-18-50-34-13-9-12-31-40(34)44(66)60(43(31)65)35-16-17-38(62)56-42(35)64/h3,8-15,24-26,35,50H,1,4-7,16-23,27H2,2H3,(H,51,63)(H,53,61)(H,56,62,64)(H2,52,54,55,57)/t35-/m1/s1
AuxInfo	1/1/N:27,38,28,40,41,42,43,2,1,7,6,3,5,4,8,32,31,44,45,35,36,33,34,10,9,11,39,17,16,15,12,14,19,18,37,20,29,25,30,13,21,26,23,24,22,46,65,66,67,56,57,47,55,53,54,49,48,52,50,51,62,60,63,61,58,59,64/E:(20,21)(22,23)(47,48,49)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s16s21;s19s22;s17s29;s18s44;s30s45;d23;d24;d25;d26;d29;d30;s20s38;s46;s46;s46;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;s45;s45;s49;s53;s54;s55;s56;s57;/rC:;-15.5832,-12.0236,0;.868,.5079,0;-10.4048,-9.0025,0;0,-1.0058,0;-15.5943,-11.0237,0;-16.4496,-12.5333,0;-11.269,-9.5058,0;-11.2738,-7.5006,0;-17.3293,-11.0379,0;-14.7495,-7.5141,0;1.736,0,0;1.736,-1.0071,0;-15.6165,-8.0225,0;-10.4028,-8.0024,0;-16.463,-10.5282,0;-17.3271,-12.0431,0;.868,-1.5037,0;-12.14,-9.0039,0;-12.1468,-7.9988,0;-15.607,-9.0224,0;-13.872,-9.0106,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-20.791,-12.0714,0;-19.921,-12.5643,0;-19.0591,-12.0572,0;-6.0625,-5.4998,0;5.626,1.128,0;4.863,.4815,0;-8.6722,-8.0058,0;-9.5387,-6.5029,0;-7.8014,-7.5038,0;-8.668,-6.0009,0;5.0358,-.5035,0;-13.0141,-6.4996,0;-6.9288,-5.9993,0;-1.7315,-4.0022,0;-2.5978,-4.5017,0;-.8652,-3.5027,0;-3.4641,-5.0013,0;.0011,-3.0032,0;-4.3304,-5.5008,0;-17.1391,-7.1598,0;-13.873,-8.0056,0;-14.7391,-9.519,0;6.7536,-.2023,0;-9.5365,-7.5029,0;3.2858,-.5036,0;-7.7951,-6.4988,0;-16.4697,-9.5282,0;-13.0041,-9.5073,0;-18.189,-12.5501,0;.8674,-2.5037,0;-5.1967,-6.0003,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-19.0672,-11.0573,0;-6.0619,-4.4998,0;-13.0133,-7.4996,0;-17.6321,-8.0298,0;-16.6462,-6.2897,0;-18.0092,-6.6668,0;-.4337,.2487,0;-15.1478,-12.2694,0;.868,1.0079,0;-9.9716,-9.2521,0;-.4327,-1.2564,0;-15.1633,-10.7701,0;-16.444,-13.0333,0;-11.2678,-10.0058,0;-11.2728,-7.0006,0;-17.7637,-10.7902,0;-14.7543,-7.0141,0;-21.222,-12.3249,0;-20.7951,-11.5714,0;-19.9169,-13.0643,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-8.9945,-8.3881,0;-8.3513,-8.3893,0;-9.7099,-6.0332,0;-10.031,-6.5904,0;-7.6316,-7.974,0;-7.3087,-7.4191,0;-8.3479,-5.6168,0;-8.9899,-5.6183,0;4.9495,-.996,0;-12.5141,-6.4991,0;-13.5141,-6.5,0;-13.0146,-5.9996,0;-7.1785,-5.5661,0;-6.679,-6.4325,0;-1.4817,-4.4354,0;-1.9812,-3.5691,0;-2.8475,-4.0686,0;-2.348,-4.9349,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-3.7139,-4.5681,0;-3.2143,-5.4344,0;.2509,-3.4364,0;-.2486,-2.5701,0;-4.5802,-5.0676,0;-4.0807,-5.9339,0;7.2238,-.3724,0;-16.9044,-9.2812,0;-13.0022,-10.0073,0;-18.1849,-13.0501,0;1.3003,-2.7539,0;-5.197,-6.5003,0;
Duplicates	CHEMBL5198609_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198609_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198609_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198609_s0_p0.sdf