CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197676_s0_p0 (2540568)

Formula C₄₃H₄₄F₃N₁₁O₇

MW 883.89

InChIKey YIUFSCFMBJSOOL-NACSBTEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 64

Number_Rings 7

Number_Bonds 114

Rotat_Bonds 18

Unbranched_Chain 5

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 2.24

logP 5.2098

PSA 219.33

MR 243.085

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.13412

PM7_Total_Energy_ev -11387.11193

PM7_Electronic_Energy_ev -141860.85862

PM7_Dipole_Debye 16.04889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.863

PM7_LUMO_Energy_ev -1.814

PM7_COSMO_Area_square_ang 734.78

PM7_COSMO_Volue_cubic_ang 1033.21

PM7_Electron_Affinity_ev 1.814

PM7_Ionization_Energy_ev 7.863

PM7_Energy_Gap_ev 6.049

PM7_Global_Hardness_ev 3.0245

PM7_Global_Softness_ev 0.3306331625061994

PM7_Chemical_Potential_ev -4.8385

PM7_Electronigativity_ev 4.8385

PM7_Back_Donation_Energy_ev -0.756125

PM7_Electrophilicity_ev 3.8702400810051247

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

SMILES c1cc2c(c(c1)NCCCNC(=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)NCCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C43H44F3N11O7/c1-3-34(58)50-25-7-4-8-26(21-25)51-38-29(43(44,45)46)23-49-42(54-38)52-30-12-11-27(22-33(30)64-2)56-19-17-55(18-20-56)24-36(60)48-16-6-15-47-31-10-5-9-28-37(31)41(63)57(40(28)62)32-13-14-35(59)53-39(32)61/h3-5,7-12,21-23,32,47H,1,6,13-20,24H2,2H3,(H,48,60)(H,50,58)(H,53,59,61)(H2,49,51,52,54)/f/h48,50-53H

InChI_3D 1S/C43H44F3N11O7/c1-3-34(58)50-25-7-4-8-26(21-25)51-38-29(43(44,45)46)23-49-42(54-38)52-30-12-11-27(22-33(30)64-2)56-19-17-55(18-20-56)24-36(60)48-16-6-15-47-31-10-5-9-28-37(31)41(63)57(40(28)62)32-13-14-35(59)53-39(32)61/h3-5,7-12,21-23,32,47H,1,6,13-20,24H2,2H3,(H,48,60)(H,50,58)(H,53,59,61)(H2,49,51,52,54)/t32-/m1/s1

AuxInfo 1/1/N:27,38,28,2,1,40,7,6,3,5,4,8,32,31,41,42,35,36,33,34,10,9,11,39,17,16,15,12,14,19,18,37,20,29,25,30,13,21,26,23,24,22,43,62,63,64,53,54,44,52,50,51,46,45,49,47,48,59,57,60,58,55,56,61/E:(17,18)(19,20)(44,45,46)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s16s21;s19s22;s17s29;s18s41;s30s42;d23;d24;d25;d26;d29;d30;s20s38;s43;s43;s43;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;s46;s50;s51;s52;s53;s54;/rC:;-13.0106,-10.4949,0;.868,.5079,0;-8.6704,-6.0047,0;0,-1.0058,0;-13.0129,-9.4948,0;-13.8814,-10.9969,0;-9.5389,-6.5004,0;-7.8059,-7.5091,0;-14.748,-9.4938,0;-12.1372,-5.9928,0;1.736,0,0;1.736,-1.0071,0;-13.0087,-6.4936,0;-7.8039,-6.5039,0;-13.8772,-8.9918,0;-14.7546,-10.499,0;.868,-1.5037,0;-9.5409,-7.5056,0;-8.6745,-8.0151,0;-13.008,-7.4936,0;-11.273,-7.497,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-16.4885,-13.4979,0;-16.4879,-12.4979,0;-15.6215,-11.9984,0;-3.4635,-4.0013,0;5.626,1.128,0;4.863,.4815,0;-6.9398,-5.0044,0;-6.0732,-6.5073,0;-6.0691,-4.5023,0;-5.2025,-6.0052,0;5.0358,-.5035,0;-7.8115,-9.5168,0;-4.3298,-4.5008,0;-.8652,-3.5027,0;.0011,-3.0032,0;-1.7315,-4.0022,0;-14.5237,-5.6175,0;-11.2651,-6.4921,0;-12.1444,-7.9978,0;6.7536,-.2023,0;-6.9376,-6.0044,0;3.2858,-.5036,0;-5.1962,-5.0003,0;-13.8751,-7.9918,0;-10.4094,-8.0013,0;-15.6209,-10.9984,0;.8674,-2.5037,0;-2.5978,-4.5017,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-14.7558,-12.499,0;-3.463,-3.0013,0;-8.6765,-9.0151,0;-15.0243,-6.4832,0;-14.0231,-4.7519,0;-15.3893,-5.1169,0;-.4337,.2487,0;-12.5774,-10.7445,0;.868,1.0079,0;-8.6694,-5.5047,0;-.4327,-1.2564,0;-12.5797,-9.2451,0;-13.8803,-11.4969,0;-9.971,-6.2489,0;-7.3727,-7.7587,0;-15.1801,-9.2423,0;-12.1376,-5.4928,0;-16.9217,-13.7476,0;-16.0556,-13.7481,0;-16.9207,-12.2476,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-7.4321,-5.0919,0;-7.111,-4.5346,0;-5.7524,-6.8908,0;-6.3956,-6.8895,0;-6.391,-4.1198,0;-5.7489,-4.1183,0;-4.7097,-5.9206,0;-5.0327,-6.4755,0;4.9495,-.996,0;-7.5606,-9.0843,0;-8.0623,-9.9493,0;-7.3789,-9.7677,0;-4.0801,-4.9339,0;-4.5796,-4.0676,0;-1.1149,-3.0696,0;-.6154,-3.9359,0;.2509,-3.4364,0;-.2486,-2.5701,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;7.2238,-.3724,0;-14.3076,-7.7409,0;-10.4119,-8.5013,0;-16.0538,-10.7481,0;1.3003,-2.7539,0;-2.5981,-5.0017,0;

Duplicates CHEMBL5197676_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197676_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197676_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197676_s0_p0.sdf

Formula	C₄₃H₄₄F₃N₁₁O₇
MW	883.89
InChIKey	YIUFSCFMBJSOOL-NACSBTEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	64
Number_Rings	7
Number_Bonds	114
Rotat_Bonds	18
Unbranched_Chain	5
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	2.24
logP	5.2098
PSA	219.33
MR	243.085
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.13412
PM7_Total_Energy_ev	-11387.11193
PM7_Electronic_Energy_ev	-141860.85862
PM7_Dipole_Debye	16.04889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.863
PM7_LUMO_Energy_ev	-1.814
PM7_COSMO_Area_square_ang	734.78
PM7_COSMO_Volue_cubic_ang	1033.21
PM7_Electron_Affinity_ev	1.814
PM7_Ionization_Energy_ev	7.863
PM7_Energy_Gap_ev	6.049
PM7_Global_Hardness_ev	3.0245
PM7_Global_Softness_ev	0.3306331625061994
PM7_Chemical_Potential_ev	-4.8385
PM7_Electronigativity_ev	4.8385
PM7_Back_Donation_Energy_ev	-0.756125
PM7_Electrophilicity_ev	3.8702400810051247
OPENEYE_Name	~{N}-[3-[[2-[4-[4-[2-[3-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]propylamino]-2-oxo-ethyl]piperazin-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc2c(c(c1)NCCCNC(=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)NCCCNc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C43H44F3N11O7/c1-3-34(58)50-25-7-4-8-26(21-25)51-38-29(43(44,45)46)23-49-42(54-38)52-30-12-11-27(22-33(30)64-2)56-19-17-55(18-20-56)24-36(60)48-16-6-15-47-31-10-5-9-28-37(31)41(63)57(40(28)62)32-13-14-35(59)53-39(32)61/h3-5,7-12,21-23,32,47H,1,6,13-20,24H2,2H3,(H,48,60)(H,50,58)(H,53,59,61)(H2,49,51,52,54)/f/h48,50-53H
InChI_3D	1S/C43H44F3N11O7/c1-3-34(58)50-25-7-4-8-26(21-25)51-38-29(43(44,45)46)23-49-42(54-38)52-30-12-11-27(22-33(30)64-2)56-19-17-55(18-20-56)24-36(60)48-16-6-15-47-31-10-5-9-28-37(31)41(63)57(40(28)62)32-13-14-35(59)53-39(32)61/h3-5,7-12,21-23,32,47H,1,6,13-20,24H2,2H3,(H,48,60)(H,50,58)(H,53,59,61)(H2,49,51,52,54)/t32-/m1/s1
AuxInfo	1/1/N:27,38,28,2,1,40,7,6,3,5,4,8,32,31,41,42,35,36,33,34,10,9,11,39,17,16,15,12,14,19,18,37,20,29,25,30,13,21,26,23,24,22,43,62,63,64,53,54,44,52,50,51,46,45,49,47,48,59,57,60,58,55,56,61/E:(17,18)(19,20)(44,45,46)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;s11d22;d21s22;s25s26;s15s33s34;s23s24s37;s35s36s39;s16s21;s19s22;s17s29;s18s41;s30s42;d23;d24;d25;d26;d29;d30;s20s38;s43;s43;s43;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;s46;s50;s51;s52;s53;s54;/rC:;-13.0106,-10.4949,0;.868,.5079,0;-8.6704,-6.0047,0;0,-1.0058,0;-13.0129,-9.4948,0;-13.8814,-10.9969,0;-9.5389,-6.5004,0;-7.8059,-7.5091,0;-14.748,-9.4938,0;-12.1372,-5.9928,0;1.736,0,0;1.736,-1.0071,0;-13.0087,-6.4936,0;-7.8039,-6.5039,0;-13.8772,-8.9918,0;-14.7546,-10.499,0;.868,-1.5037,0;-9.5409,-7.5056,0;-8.6745,-8.0151,0;-13.008,-7.4936,0;-11.273,-7.497,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-16.4885,-13.4979,0;-16.4879,-12.4979,0;-15.6215,-11.9984,0;-3.4635,-4.0013,0;5.626,1.128,0;4.863,.4815,0;-6.9398,-5.0044,0;-6.0732,-6.5073,0;-6.0691,-4.5023,0;-5.2025,-6.0052,0;5.0358,-.5035,0;-7.8115,-9.5168,0;-4.3298,-4.5008,0;-.8652,-3.5027,0;.0011,-3.0032,0;-1.7315,-4.0022,0;-14.5237,-5.6175,0;-11.2651,-6.4921,0;-12.1444,-7.9978,0;6.7536,-.2023,0;-6.9376,-6.0044,0;3.2858,-.5036,0;-5.1962,-5.0003,0;-13.8751,-7.9918,0;-10.4094,-8.0013,0;-15.6209,-10.9984,0;.8674,-2.5037,0;-2.5978,-4.5017,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-14.7558,-12.499,0;-3.463,-3.0013,0;-8.6765,-9.0151,0;-15.0243,-6.4832,0;-14.0231,-4.7519,0;-15.3893,-5.1169,0;-.4337,.2487,0;-12.5774,-10.7445,0;.868,1.0079,0;-8.6694,-5.5047,0;-.4327,-1.2564,0;-12.5797,-9.2451,0;-13.8803,-11.4969,0;-9.971,-6.2489,0;-7.3727,-7.7587,0;-15.1801,-9.2423,0;-12.1376,-5.4928,0;-16.9217,-13.7476,0;-16.0556,-13.7481,0;-16.9207,-12.2476,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-7.4321,-5.0919,0;-7.111,-4.5346,0;-5.7524,-6.8908,0;-6.3956,-6.8895,0;-6.391,-4.1198,0;-5.7489,-4.1183,0;-4.7097,-5.9206,0;-5.0327,-6.4755,0;4.9495,-.996,0;-7.5606,-9.0843,0;-8.0623,-9.9493,0;-7.3789,-9.7677,0;-4.0801,-4.9339,0;-4.5796,-4.0676,0;-1.1149,-3.0696,0;-.6154,-3.9359,0;.2509,-3.4364,0;-.2486,-2.5701,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;7.2238,-.3724,0;-14.3076,-7.7409,0;-10.4119,-8.5013,0;-16.0538,-10.7481,0;1.3003,-2.7539,0;-2.5981,-5.0017,0;
Duplicates	CHEMBL5197676_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197676_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197676_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197676_s0_p0.sdf