CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186880_s0_p7 (2528762)

Formula C₄₄H₄₆F₃N₁₂O₈

MW 927.92

InChIKey QGOXHILUCXTQLL-ZXDWINJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 113

Number_Heavy_Atoms 67

Number_Rings 7

Number_Bonds 119

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 20

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 0.86

logP 4.541

PSA 249.63

MR 251.857

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.85036

PM7_Total_Energy_ev -12012.65432

PM7_Electronic_Energy_ev -159571.67621

PM7_Dipole_Debye 32.76364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev -3.668

PM7_COSMO_Area_square_ang 694.07

PM7_COSMO_Volue_cubic_ang 1075.75

PM7_Electron_Affinity_ev 3.668

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 6.427

PM7_Global_Hardness_ev 3.2135

PM7_Global_Softness_ev 0.3111871790882216

PM7_Chemical_Potential_ev -6.8815

PM7_Electronigativity_ev 6.8815

PM7_Back_Donation_Energy_ev -0.803375

PM7_Electrophilicity_ev 7.368141006690524

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

SMILES c1cc2c(c(c1)NCC(=O)NCCNC(=O)C[NH+]3CCN(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)N1CC[NH+](CC1)CC(=O)NCCNC(=O)CNc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O

InChI 1/C44H45F3N12O8/c1-3-34(60)52-25-6-4-7-26(20-25)53-39-29(44(45,46)47)22-51-43(56-39)54-30-11-10-27(21-33(30)67-2)58-18-16-57(17-19-58)24-37(63)49-15-14-48-36(62)23-50-31-9-5-8-28-38(31)42(66)59(41(28)65)32-12-13-35(61)55-40(32)64/h3-11,20-22,32,50H,1,12-19,23-24H2,2H3,(H,48,62)(H,49,63)(H,52,60)(H,55,61,64)(H2,51,53,54,56)/p+1/fC44H46F3N12O8/h48-49,52-55,57H/q+1

InChI_3D 1S/C44H45F3N12O8/c1-3-34(60)52-25-6-4-7-26(20-25)53-39-29(44(45,46)47)22-51-43(56-39)54-30-11-10-27(21-33(30)67-2)58-18-16-57(17-19-58)24-37(63)49-15-14-48-36(62)23-50-31-9-5-8-28-38(31)42(66)59(41(28)65)32-12-13-35(61)55-40(32)64/h3-11,20-22,32,50H,1,12-19,23-24H2,2H3,(H,48,62)(H,49,63)(H,52,60)(H,55,61,64)(H2,51,53,54,56)/p+1/t32-/m0/s1

AuxInfo 1/1/N:27,39,28,2,1,7,6,3,5,4,8,33,32,43,42,36,37,34,35,10,9,11,41,40,17,16,15,12,14,19,18,38,20,29,25,31,30,13,21,26,23,24,22,44,65,66,67,56,55,54,45,53,51,52,47,46,50,48,49,61,59,63,62,60,57,58,64/E:(16,17)(18,19)(45,46,47)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s42;s14;s11d22;d21s22;s25s26;s15s34s35;s23s24s38;s36s37s40;s16s21;s19s22;s17s29;s18s41;s30s42;s31s43;d23;d24;d25;d26;d29;d30;d31;s20s39;s44;s44;s44;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;s47;s51;s52;s53;s54;s55;s56;s50;/rC:;-10.0145,-14.6108,0;.868,.5079,0;-9.588,-8.3804,0;0,-1.0058,0;-10.6605,-13.8474,0;-10.3571,-15.5558,0;-9.9328,-9.3191,0;-7.9576,-8.9741,0;-11.9882,-14.9645,0;-12.247,-10.6049,0;1.736,0,0;1.736,-1.0071,0;-12.591,-11.5494,0;-8.6036,-8.204,0;-11.6457,-14.0195,0;-11.3457,-15.7375,0;.868,-1.5037,0;-9.2867,-10.0892,0;-8.2958,-9.9206,0;-11.9462,-12.3137,0;-10.617,-11.1985,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-12.3681,-18.5579,0;-13.0118,-17.7927,0;-12.6711,-16.8525,0;-5.1956,-4.0003,0;-.8652,-3.5027,0;5.626,1.128,0;4.863,.4815,0;-7.2778,-7.0916,0;-8.9088,-6.5005,0;-6.9354,-6.1466,0;-8.5663,-5.5555,0;5.0358,-.5035,0;-6.6683,-10.5131,0;-6.0619,-4.4998,0;.0011,-3.0032,0;-3.4635,-4.0013,0;-2.5972,-3.5017,0;-14.314,-11.8554,0;-11.2584,-10.4249,0;-10.9609,-12.1429,0;6.7536,-.2023,0;-8.2629,-7.2638,0;3.2858,-.5036,0;-7.5779,-5.3739,0;-12.2883,-13.2534,0;-9.6316,-11.0279,0;-11.6865,-16.6776,0;.8674,-2.5037,0;-4.3298,-4.5008,0;-1.7309,-3.0022,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-13.3148,-16.0873,0;-5.195,-3.0003,0;-.8657,-4.5027,0;-7.6531,-10.6867,0;-14.1391,-12.84,0;-14.4889,-10.8708,0;-15.2986,-12.0302,0;-.4337,.2487,0;-9.5224,-14.5226,0;.868,1.0079,0;-9.9093,-7.9974,0;-.4327,-1.2564,0;-10.4901,-13.3774,0;-10.0341,-15.9375,0;-10.4253,-9.4052,0;-7.4654,-8.8859,0;-12.4808,-15.0505,0;-12.5695,-10.2228,0;-12.5385,-19.028,0;-11.8758,-18.4704,0;-13.5041,-17.8801,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-7.2781,-7.5916,0;-6.7854,-7.1782,0;-9.3424,-6.2515,0;-9.229,-6.8845,0;-6.5025,-6.3969,0;-6.613,-5.7644,0;-8.569,-5.0555,0;-9.059,-5.4703,0;4.9495,-.996,0;-6.7551,-10.0207,0;-6.5815,-11.0055,0;-6.1759,-10.4264,0;-6.3116,-4.0666,0;-5.8121,-4.9329,0;.2509,-3.4364,0;-.2486,-2.5701,0;-3.7133,-3.5681,0;-3.2138,-4.4344,0;-2.3475,-3.9349,0;-2.847,-3.0686,0;7.2238,-.3724,0;-12.7807,-13.3401,0;-9.3114,-11.4119,0;-11.3646,-17.0602,0;1.3003,-2.7539,0;-4.3301,-5.0008,0;-1.7306,-2.5022,0;-7.7505,-4.9047,0;

Duplicates CHEMBL5186880_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186880_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186880_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186880_s0_p7.sdf

Formula	C₄₄H₄₆F₃N₁₂O₈
MW	927.92
InChIKey	QGOXHILUCXTQLL-ZXDWINJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	113
Number_Heavy_Atoms	67
Number_Rings	7
Number_Bonds	119
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	20
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	0.86
logP	4.541
PSA	249.63
MR	251.857
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.85036
PM7_Total_Energy_ev	-12012.65432
PM7_Electronic_Energy_ev	-159571.67621
PM7_Dipole_Debye	32.76364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	-3.668
PM7_COSMO_Area_square_ang	694.07
PM7_COSMO_Volue_cubic_ang	1075.75
PM7_Electron_Affinity_ev	3.668
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	6.427
PM7_Global_Hardness_ev	3.2135
PM7_Global_Softness_ev	0.3111871790882216
PM7_Chemical_Potential_ev	-6.8815
PM7_Electronigativity_ev	6.8815
PM7_Back_Donation_Energy_ev	-0.803375
PM7_Electrophilicity_ev	7.368141006690524
OPENEYE_Name	~{N}-[3-[[2-[4-[4-[2-[2-[[2-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]acetyl]amino]ethylamino]-2-oxo-ethyl]piperazin-4-ium-1-yl]-2-methoxy-anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES	c1cc2c(c(c1)NCC(=O)NCCNC(=O)C[NH+]3CCN(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)N1CC[NH+](CC1)CC(=O)NCCNC(=O)CNc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O
InChI	1/C44H45F3N12O8/c1-3-34(60)52-25-6-4-7-26(20-25)53-39-29(44(45,46)47)22-51-43(56-39)54-30-11-10-27(21-33(30)67-2)58-18-16-57(17-19-58)24-37(63)49-15-14-48-36(62)23-50-31-9-5-8-28-38(31)42(66)59(41(28)65)32-12-13-35(61)55-40(32)64/h3-11,20-22,32,50H,1,12-19,23-24H2,2H3,(H,48,62)(H,49,63)(H,52,60)(H,55,61,64)(H2,51,53,54,56)/p+1/fC44H46F3N12O8/h48-49,52-55,57H/q+1
InChI_3D	1S/C44H45F3N12O8/c1-3-34(60)52-25-6-4-7-26(20-25)53-39-29(44(45,46)47)22-51-43(56-39)54-30-11-10-27(21-33(30)67-2)58-18-16-57(17-19-58)24-37(63)49-15-14-48-36(62)23-50-31-9-5-8-28-38(31)42(66)59(41(28)65)32-12-13-35(61)55-40(32)64/h3-11,20-22,32,50H,1,12-19,23-24H2,2H3,(H,48,62)(H,49,63)(H,52,60)(H,55,61,64)(H2,51,53,54,56)/p+1/t32-/m0/s1
AuxInfo	1/1/N:27,39,28,2,1,7,6,3,5,4,8,33,32,43,42,36,37,34,35,10,9,11,41,40,17,16,15,12,14,19,18,38,20,29,25,31,30,13,21,26,23,24,22,44,65,66,67,56,55,54,45,53,51,52,47,46,50,48,49,61,59,63,62,60,57,58,64/E:(16,17)(18,19)(45,46,47)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s42;s14;s11d22;d21s22;s25s26;s15s34s35;s23s24s38;s36s37s40;s16s21;s19s22;s17s29;s18s41;s30s42;s31s43;d23;d24;d25;d26;d29;d30;d31;s20s39;s44;s44;s44;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;s47;s51;s52;s53;s54;s55;s56;s50;/rC:;-10.0145,-14.6108,0;.868,.5079,0;-9.588,-8.3804,0;0,-1.0058,0;-10.6605,-13.8474,0;-10.3571,-15.5558,0;-9.9328,-9.3191,0;-7.9576,-8.9741,0;-11.9882,-14.9645,0;-12.247,-10.6049,0;1.736,0,0;1.736,-1.0071,0;-12.591,-11.5494,0;-8.6036,-8.204,0;-11.6457,-14.0195,0;-11.3457,-15.7375,0;.868,-1.5037,0;-9.2867,-10.0892,0;-8.2958,-9.9206,0;-11.9462,-12.3137,0;-10.617,-11.1985,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;-12.3681,-18.5579,0;-13.0118,-17.7927,0;-12.6711,-16.8525,0;-5.1956,-4.0003,0;-.8652,-3.5027,0;5.626,1.128,0;4.863,.4815,0;-7.2778,-7.0916,0;-8.9088,-6.5005,0;-6.9354,-6.1466,0;-8.5663,-5.5555,0;5.0358,-.5035,0;-6.6683,-10.5131,0;-6.0619,-4.4998,0;.0011,-3.0032,0;-3.4635,-4.0013,0;-2.5972,-3.5017,0;-14.314,-11.8554,0;-11.2584,-10.4249,0;-10.9609,-12.1429,0;6.7536,-.2023,0;-8.2629,-7.2638,0;3.2858,-.5036,0;-7.5779,-5.3739,0;-12.2883,-13.2534,0;-9.6316,-11.0279,0;-11.6865,-16.6776,0;.8674,-2.5037,0;-4.3298,-4.5008,0;-1.7309,-3.0022,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-13.3148,-16.0873,0;-5.195,-3.0003,0;-.8657,-4.5027,0;-7.6531,-10.6867,0;-14.1391,-12.84,0;-14.4889,-10.8708,0;-15.2986,-12.0302,0;-.4337,.2487,0;-9.5224,-14.5226,0;.868,1.0079,0;-9.9093,-7.9974,0;-.4327,-1.2564,0;-10.4901,-13.3774,0;-10.0341,-15.9375,0;-10.4253,-9.4052,0;-7.4654,-8.8859,0;-12.4808,-15.0505,0;-12.5695,-10.2228,0;-12.5385,-19.028,0;-11.8758,-18.4704,0;-13.5041,-17.8801,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-7.2781,-7.5916,0;-6.7854,-7.1782,0;-9.3424,-6.2515,0;-9.229,-6.8845,0;-6.5025,-6.3969,0;-6.613,-5.7644,0;-8.569,-5.0555,0;-9.059,-5.4703,0;4.9495,-.996,0;-6.7551,-10.0207,0;-6.5815,-11.0055,0;-6.1759,-10.4264,0;-6.3116,-4.0666,0;-5.8121,-4.9329,0;.2509,-3.4364,0;-.2486,-2.5701,0;-3.7133,-3.5681,0;-3.2138,-4.4344,0;-2.3475,-3.9349,0;-2.847,-3.0686,0;7.2238,-.3724,0;-12.7807,-13.3401,0;-9.3114,-11.4119,0;-11.3646,-17.0602,0;1.3003,-2.7539,0;-4.3301,-5.0008,0;-1.7306,-2.5022,0;-7.7505,-4.9047,0;
Duplicates	CHEMBL5186880_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186880_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186880_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186880_s0_p7.sdf