CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194534_s0 (2537149)

Formula C₄₉H₅₃F₃N₁₀O₈

MW 967.02

InChIKey JZUFFCADCUCQSB-KQTLCNOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 70

Number_Rings 7

Number_Bonds 129

Rotat_Bonds 23

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 18

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 5.09

logP 7.8767

PSA 224.37

MR 269.326

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.03643

PM7_Total_Energy_ev -12356.09957

PM7_Electronic_Energy_ev -162565.28977

PM7_Dipole_Debye 9.84774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.938

PM7_LUMO_Energy_ev -1.589

PM7_COSMO_Area_square_ang 776.35

PM7_COSMO_Volue_cubic_ang 1146.92

PM7_Electron_Affinity_ev 1.589

PM7_Ionization_Energy_ev 7.938

PM7_Energy_Gap_ev 6.349

PM7_Global_Hardness_ev 3.1745

PM7_Global_Softness_ev 0.3150102378327296

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -0.793625

PM7_Electrophilicity_ev 3.5739379823594266

OPENEYE_Name ~{N}-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]-11-[4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-11-oxo-undecanamide

SMILES c1cc2c(c(c1)NC(=O)CCCCCCCCCC(=O)N3CCN(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)C(=O)CCCCCCCCCC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O

InChI 1/C49H53F3N10O8/c1-3-39(63)54-30-13-11-14-31(27-30)55-44-34(49(50,51)52)29-53-48(59-44)57-35-20-19-32(28-38(35)70-2)60-23-25-61(26-24-60)42(66)18-10-8-6-4-5-7-9-17-40(64)56-36-16-12-15-33-43(36)47(69)62(46(33)68)37-21-22-41(65)58-45(37)67/h3,11-16,19-20,27-29,37H,1,4-10,17-18,21-26H2,2H3,(H,54,63)(H,56,64)(H,58,65,67)(H2,53,55,57,59)/f/h54-58H

InChI_3D 1S/C49H53F3N10O8/c1-3-39(63)54-30-13-11-14-31(27-30)55-44-34(49(50,51)52)29-53-48(59-44)57-35-20-19-32(28-38(35)70-2)60-23-25-61(26-24-60)42(66)18-10-8-6-4-5-7-9-17-40(64)56-36-16-12-15-33-43(36)47(69)62(46(33)68)37-21-22-41(65)58-45(37)67/h3,11-16,19-20,27-29,37H,1,4-10,17-18,21-26H2,2H3,(H,54,63)(H,56,64)(H,58,65,67)(H2,53,55,57,59)/t37-/m1/s1

AuxInfo 1/1/N:27,39,28,48,47,46,45,44,43,42,2,1,7,6,3,5,41,40,4,8,33,32,34,35,36,37,10,9,11,17,16,15,12,14,19,18,38,20,29,31,25,30,13,21,26,23,24,22,49,68,69,70,50,58,56,59,57,52,51,53,55,54,64,66,62,65,63,60,61,67/E:(23,24)(25,26)(50,51,52)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;;;s3;d12;d11;s4d9;s6d10;d7s10;d5s13;s8;s9d19;s14;;s12;s13;;;;d27;s28;;;s25;s32;;;s34;s35;s26s33;;s30;s31;s40;s41;s42;s43;s44;s45;s46s47;s14;s11d22;d21s22;s25s26;s15s34s35;s23s24s38;s30s36s37;s16s21;s19s22;s17s29;s18s31;d23;d24;d25;d26;d29;d30;d31;s20s39;s49;s49;s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s52;s56;s57;s58;s59;/rC:;-9.541,-17.5132,0;.868,.5079,0;-3.4806,-16.0064,0;0,-1.0058,0;-8.6767,-18.0161,0;-10.4118,-18.0153,0;-4.3447,-16.5097,0;-4.3496,-14.5045,0;-9.5451,-19.5183,0;-5.2072,-19.0127,0;1.736,0,0;1.736,-1.0071,0;-6.0771,-19.5161,0;-3.4786,-15.0064,0;-8.6743,-19.0162,0;-10.4182,-19.0205,0;.868,-1.5037,0;-5.2157,-16.0078,0;-5.2225,-15.0027,0;-6.9422,-19.0145,0;-6.076,-17.5112,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-12.1518,-22.0196,0;-12.1513,-21.0196,0;-11.285,-20.52,0;-.0045,-13.0032,0;.0011,-3.0032,0;5.626,1.128,0;4.863,.4815,0;-1.7479,-15.0097,0;-2.6145,-13.5068,0;-.8772,-14.5077,0;-1.7437,-13.0048,0;5.0358,-.5035,0;-6.0899,-13.5035,0;-.0039,-12.0032,0;.0006,-4.0032,0;-.0034,-11.0032,0;0,-5.0032,0;-.0028,-10.0032,0;-.0006,-6.0032,0;-.0023,-9.0032,0;-.0011,-7.0032,0;-.0017,-8.0032,0;-6.0779,-21.2661,0;-5.2023,-18.0078,0;-6.9459,-18.0145,0;6.7536,-.2023,0;-2.6123,-14.5068,0;3.2858,-.5036,0;-.8708,-13.5027,0;-7.8078,-19.5153,0;-6.0798,-16.5112,0;-11.2845,-19.52,0;.8674,-2.5037,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-10.4193,-21.0205,0;.8612,-13.5037,0;-.8646,-2.5027,0;-6.089,-14.5035,0;-7.0779,-21.2657,0;-5.0779,-21.2665,0;-6.0783,-22.2661,0;-.4337,.2487,0;-9.5401,-17.0132,0;.868,1.0079,0;-3.0474,-16.256,0;-.4327,-1.2564,0;-8.2435,-17.7663,0;-10.844,-17.7638,0;-4.3436,-17.0097,0;-4.3485,-14.0045,0;-9.5438,-20.0183,0;-4.7746,-19.2636,0;-12.5849,-22.2694,0;-11.7189,-22.2698,0;-12.5842,-20.7694,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-2.0702,-15.392,0;-1.4271,-15.3932,0;-2.7856,-13.0371,0;-3.1068,-13.5943,0;-.7074,-14.9779,0;-.3844,-14.423,0;-1.4236,-12.6207,0;-2.0657,-12.6222,0;4.9495,-.996,0;-5.5899,-13.503,0;-6.5899,-13.5039,0;-6.0903,-13.0035,0;.4961,-12.0035,0;-.5039,-12.0029,0;-.4994,-4.0029,0;.5006,-4.0035,0;.4966,-11.0035,0;-.5034,-11.0029,0;-.5,-5.0029,0;.5,-5.0035,0;.4972,-10.0035,0;-.5028,-10.0029,0;-.5006,-6.0029,0;.4994,-6.0035,0;.4977,-9.0035,0;-.5023,-9.0029,0;-.5011,-7.0029,0;.4989,-7.0035,0;.4983,-8.0035,0;-.5017,-8.0029,0;7.2238,-.3724,0;-7.8073,-20.0153,0;-6.5138,-16.2628,0;-11.7174,-19.2698,0;1.3003,-2.7539,0;

Duplicates CHEMBL5194534_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194534_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194534_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194534_s0.sdf

Formula	C₄₉H₅₃F₃N₁₀O₈
MW	967.02
InChIKey	JZUFFCADCUCQSB-KQTLCNOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	70
Number_Rings	7
Number_Bonds	129
Rotat_Bonds	23
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	18
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	5.09
logP	7.8767
PSA	224.37
MR	269.326
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.03643
PM7_Total_Energy_ev	-12356.09957
PM7_Electronic_Energy_ev	-162565.28977
PM7_Dipole_Debye	9.84774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.938
PM7_LUMO_Energy_ev	-1.589
PM7_COSMO_Area_square_ang	776.35
PM7_COSMO_Volue_cubic_ang	1146.92
PM7_Electron_Affinity_ev	1.589
PM7_Ionization_Energy_ev	7.938
PM7_Energy_Gap_ev	6.349
PM7_Global_Hardness_ev	3.1745
PM7_Global_Softness_ev	0.3150102378327296
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-0.793625
PM7_Electrophilicity_ev	3.5739379823594266
OPENEYE_Name	~{N}-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]-11-[4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-11-oxo-undecanamide
SMILES	c1cc2c(c(c1)NC(=O)CCCCCCCCCC(=O)N3CCN(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)C(=O)CCCCCCCCCC(=O)Nc1cccc2c1C(=O)N(C2=O)[C@@H]1CCC(=O)NC1=O
InChI	1/C49H53F3N10O8/c1-3-39(63)54-30-13-11-14-31(27-30)55-44-34(49(50,51)52)29-53-48(59-44)57-35-20-19-32(28-38(35)70-2)60-23-25-61(26-24-60)42(66)18-10-8-6-4-5-7-9-17-40(64)56-36-16-12-15-33-43(36)47(69)62(46(33)68)37-21-22-41(65)58-45(37)67/h3,11-16,19-20,27-29,37H,1,4-10,17-18,21-26H2,2H3,(H,54,63)(H,56,64)(H,58,65,67)(H2,53,55,57,59)/f/h54-58H
InChI_3D	1S/C49H53F3N10O8/c1-3-39(63)54-30-13-11-14-31(27-30)55-44-34(49(50,51)52)29-53-48(59-44)57-35-20-19-32(28-38(35)70-2)60-23-25-61(26-24-60)42(66)18-10-8-6-4-5-7-9-17-40(64)56-36-16-12-15-33-43(36)47(69)62(46(33)68)37-21-22-41(65)58-45(37)67/h3,11-16,19-20,27-29,37H,1,4-10,17-18,21-26H2,2H3,(H,54,63)(H,56,64)(H,58,65,67)(H2,53,55,57,59)/t37-/m1/s1
AuxInfo	1/1/N:27,39,28,48,47,46,45,44,43,42,2,1,7,6,3,5,41,40,4,8,33,32,34,35,36,37,10,9,11,17,16,15,12,14,19,18,38,20,29,31,25,30,13,21,26,23,24,22,49,68,69,70,50,58,56,59,57,52,51,53,55,54,64,66,62,65,63,60,61,67/E:(23,24)(25,26)(50,51,52)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2;s2;d4;;;;s3;d12;d11;s4d9;s6d10;d7s10;d5s13;s8;s9d19;s14;;s12;s13;;;;d27;s28;;;s25;s32;;;s34;s35;s26s33;;s30;s31;s40;s41;s42;s43;s44;s45;s46s47;s14;s11d22;d21s22;s25s26;s15s34s35;s23s24s38;s30s36s37;s16s21;s19s22;s17s29;s18s31;d23;d24;d25;d26;d29;d30;d31;s20s39;s49;s49;s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s28;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s52;s56;s57;s58;s59;/rC:;-9.541,-17.5132,0;.868,.5079,0;-3.4806,-16.0064,0;0,-1.0058,0;-8.6767,-18.0161,0;-10.4118,-18.0153,0;-4.3447,-16.5097,0;-4.3496,-14.5045,0;-9.5451,-19.5183,0;-5.2072,-19.0127,0;1.736,0,0;1.736,-1.0071,0;-6.0771,-19.5161,0;-3.4786,-15.0064,0;-8.6743,-19.0162,0;-10.4182,-19.0205,0;.868,-1.5037,0;-5.2157,-16.0078,0;-5.2225,-15.0027,0;-6.9422,-19.0145,0;-6.076,-17.5112,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-12.1518,-22.0196,0;-12.1513,-21.0196,0;-11.285,-20.52,0;-.0045,-13.0032,0;.0011,-3.0032,0;5.626,1.128,0;4.863,.4815,0;-1.7479,-15.0097,0;-2.6145,-13.5068,0;-.8772,-14.5077,0;-1.7437,-13.0048,0;5.0358,-.5035,0;-6.0899,-13.5035,0;-.0039,-12.0032,0;.0006,-4.0032,0;-.0034,-11.0032,0;0,-5.0032,0;-.0028,-10.0032,0;-.0006,-6.0032,0;-.0023,-9.0032,0;-.0011,-7.0032,0;-.0017,-8.0032,0;-6.0779,-21.2661,0;-5.2023,-18.0078,0;-6.9459,-18.0145,0;6.7536,-.2023,0;-2.6123,-14.5068,0;3.2858,-.5036,0;-.8708,-13.5027,0;-7.8078,-19.5153,0;-6.0798,-16.5112,0;-11.2845,-19.52,0;.8674,-2.5037,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-10.4193,-21.0205,0;.8612,-13.5037,0;-.8646,-2.5027,0;-6.089,-14.5035,0;-7.0779,-21.2657,0;-5.0779,-21.2665,0;-6.0783,-22.2661,0;-.4337,.2487,0;-9.5401,-17.0132,0;.868,1.0079,0;-3.0474,-16.256,0;-.4327,-1.2564,0;-8.2435,-17.7663,0;-10.844,-17.7638,0;-4.3436,-17.0097,0;-4.3485,-14.0045,0;-9.5438,-20.0183,0;-4.7746,-19.2636,0;-12.5849,-22.2694,0;-11.7189,-22.2698,0;-12.5842,-20.7694,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-2.0702,-15.392,0;-1.4271,-15.3932,0;-2.7856,-13.0371,0;-3.1068,-13.5943,0;-.7074,-14.9779,0;-.3844,-14.423,0;-1.4236,-12.6207,0;-2.0657,-12.6222,0;4.9495,-.996,0;-5.5899,-13.503,0;-6.5899,-13.5039,0;-6.0903,-13.0035,0;.4961,-12.0035,0;-.5039,-12.0029,0;-.4994,-4.0029,0;.5006,-4.0035,0;.4966,-11.0035,0;-.5034,-11.0029,0;-.5,-5.0029,0;.5,-5.0035,0;.4972,-10.0035,0;-.5028,-10.0029,0;-.5006,-6.0029,0;.4994,-6.0035,0;.4977,-9.0035,0;-.5023,-9.0029,0;-.5011,-7.0029,0;.4989,-7.0035,0;.4983,-8.0035,0;-.5017,-8.0029,0;7.2238,-.3724,0;-7.8073,-20.0153,0;-6.5138,-16.2628,0;-11.7174,-19.2698,0;1.3003,-2.7539,0;
Duplicates	CHEMBL5194534_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194534_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194534_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194534_s0.sdf