CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198599_s0 (2541525)

Formula C₄₉H₅₃FN₆O₁₀

MW 904.99

InChIKey GOYWXKHXNOGWRY-KEZXQFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 66

Number_Rings 8

Number_Bonds 126

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 16

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 3.59

logP 5.9639

PSA 202.64

MR 250.911

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.49877

PM7_Total_Energy_ev -11270.7303

PM7_Electronic_Energy_ev -149458.51777

PM7_Dipole_Debye 3.69637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -1.794

PM7_COSMO_Area_square_ang 750.45

PM7_COSMO_Volue_cubic_ang 1079.76

PM7_Electron_Affinity_ev 1.794

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 6.711

PM7_Global_Hardness_ev 3.3555

PM7_Global_Softness_ev 0.29801817910892564

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -0.838875

PM7_Electrophilicity_ev 3.951326218149307

OPENEYE_Name (2~{S})-~{N}-[4-[[1-[3-[2-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]ethoxy]propanoyl]-4-piperidyl]oxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide

SMILES c1cc2c(c(c1)OCC(=O)NCCOCCC(=O)N3CCC(CC3)Oc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)C(=O)N(C2=O)C8C(=O)NC(=O)CC8

Canonical_SMILES O=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCOCCC(=O)N1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C49H53FN6O10/c1-29(30-5-7-31(8-6-30)36-17-21-51-39-14-9-32(50)27-38(36)39)46(60)53-33-10-12-34(13-11-33)66-35-18-23-55(24-19-35)44(59)20-25-64-26-22-52-43(58)28-65-41-4-2-3-37-45(41)49(63)56(48(37)62)40-15-16-42(57)54-47(40)61/h2-4,9-14,17,21,27,29-31,35,40H,5-8,15-16,18-20,22-26,28H2,1H3,(H,52,58)(H,53,60)(H,54,57,61)/f/h52-54H

InChI_3D 1S/C49H53FN6O10/c1-29(30-5-7-31(8-6-30)36-17-21-51-39-14-9-32(50)27-38(36)39)46(60)53-33-10-12-34(13-11-33)66-35-18-23-55(24-19-35)44(59)20-25-64-26-22-52-43(58)28-65-41-4-2-3-37-45(41)49(63)56(48(37)62)40-15-16-42(57)54-47(40)61/h2-4,9-14,17,21,27,29-31,35,40H,5-8,15-16,18-20,22-26,28H2,1H3,(H,52,58)(H,53,60)(H,54,57,61)/t29-,30-,31-,40-/m0/s1

AuxInfo 1/1/N:43,1,2,6,33,34,31,32,9,4,5,7,8,3,30,29,10,35,36,44,12,46,37,38,47,48,11,45,49,41,39,21,18,19,42,16,14,13,17,40,20,24,27,26,15,28,25,22,23,66,50,55,54,51,53,52,58,61,60,62,59,56,57,65,64,63/E:(5,6)(7,8)(10,11)(12,13)(18,19)(23,24)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;;s24;s29;;;s31;s32;;;s35;s36;s16s31s32;s25s30;s33s34;s35s36;;s26;s27;;s44;s46;s28s41s43;s12d17;s24s25;s22s23s40;s26s37s38;s18s28;s27s46;d22;d23;d24;d25;d26;d27;d28;s19s42;s20s45;s47s48;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s51;s54;s55;/rC:18.8902,-1.9864,0;19.6626,-1.3423,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;19.056,-2.9784,0;7.8492,-7.3212,0;7.864,-5.5863,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;20.6024,-1.7002,0;20.7684,-2.6935,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;19.9942,-3.3264,0;;21.4958,-1.2355,0;21.7645,-2.8426,0;25.2419,-.1276,0;24.9288,-1.8342,0;13.0453,-9.0459,0;18.6143,-5.5838,0;4.8614,-5.5622,0;24.2532,.0538,0;23.6073,-.7097,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;10.3878,-8.9764,0;10.9966,-7.3518,0;11.329,-9.3292,0;11.9379,-7.7045,0;2.5941,-2.2553,0;23.9401,-1.6528,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;13.8174,-8.4104,0;19.3864,-4.9483,0;16.9058,-5.8684,0;14.5895,-7.7749,0;16.1337,-6.5039,0;3.8614,-5.5537,0;2.6125,1.5125,0;25.5847,-1.0725,0;22.214,-1.9414,0;12.1089,-8.695,0;5.354,-6.4324,0;17.6779,-5.2329,0;21.6439,-.2465,0;22.226,-3.7297,0;25.8877,.6358,0;25.2615,-2.7772,0;13.2096,-10.0323,0;18.7786,-6.5702,0;5.3687,-4.7005,0;9.3642,-6.4666,0;20.1585,-4.3128,0;15.3616,-7.1394,0;-.8653,-.5013,0;18.4214,-1.8125,0;19.5801,-.8492,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;18.6706,-3.2969,0;8.0942,-7.7571,0;8.1164,-5.1547,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;23.8214,.3059,0;24.427,.5226,0;23.1723,-.9563,0;23.2882,-.3248,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;9.8878,-8.9707,0;10.2958,-9.4679,0;11.2503,-6.9209,0;10.616,-7.0275,0;11.0741,-9.7593,0;11.7077,-9.6557,0;12.4379,-7.7073,0;12.0284,-7.2127,0;2.1024,-2.1648,0;23.9361,-2.1527,0;4.3683,-3.8928,0;9.7547,-8.1556,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;14.1351,-8.7964,0;13.4996,-8.0243,0;19.7041,-5.3344,0;19.0686,-4.5623,0;17.2235,-6.2544,0;16.588,-5.4823,0;14.9072,-8.1609,0;14.2717,-7.3888,0;15.8159,-6.1178,0;16.4514,-6.8899,0;3.3614,-5.5494,0;26.0765,-1.1628,0;5.1003,-6.8633,0;17.5957,-4.7397,0;

Duplicates CHEMBL5198599_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198599_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198599_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198599_s0.sdf

Formula	C₄₉H₅₃FN₆O₁₀
MW	904.99
InChIKey	GOYWXKHXNOGWRY-KEZXQFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	66
Number_Rings	8
Number_Bonds	126
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	16
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	3.59
logP	5.9639
PSA	202.64
MR	250.911
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.49877
PM7_Total_Energy_ev	-11270.7303
PM7_Electronic_Energy_ev	-149458.51777
PM7_Dipole_Debye	3.69637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-1.794
PM7_COSMO_Area_square_ang	750.45
PM7_COSMO_Volue_cubic_ang	1079.76
PM7_Electron_Affinity_ev	1.794
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	6.711
PM7_Global_Hardness_ev	3.3555
PM7_Global_Softness_ev	0.29801817910892564
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-0.838875
PM7_Electrophilicity_ev	3.951326218149307
OPENEYE_Name	(2~{S})-~{N}-[4-[[1-[3-[2-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]ethoxy]propanoyl]-4-piperidyl]oxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCC(=O)NCCOCCC(=O)N3CCC(CC3)Oc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)C(=O)N(C2=O)C8C(=O)NC(=O)CC8
Canonical_SMILES	O=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCOCCC(=O)N1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C49H53FN6O10/c1-29(30-5-7-31(8-6-30)36-17-21-51-39-14-9-32(50)27-38(36)39)46(60)53-33-10-12-34(13-11-33)66-35-18-23-55(24-19-35)44(59)20-25-64-26-22-52-43(58)28-65-41-4-2-3-37-45(41)49(63)56(48(37)62)40-15-16-42(57)54-47(40)61/h2-4,9-14,17,21,27,29-31,35,40H,5-8,15-16,18-20,22-26,28H2,1H3,(H,52,58)(H,53,60)(H,54,57,61)/f/h52-54H
InChI_3D	1S/C49H53FN6O10/c1-29(30-5-7-31(8-6-30)36-17-21-51-39-14-9-32(50)27-38(36)39)46(60)53-33-10-12-34(13-11-33)66-35-18-23-55(24-19-35)44(59)20-25-64-26-22-52-43(58)28-65-41-4-2-3-37-45(41)49(63)56(48(37)62)40-15-16-42(57)54-47(40)61/h2-4,9-14,17,21,27,29-31,35,40H,5-8,15-16,18-20,22-26,28H2,1H3,(H,52,58)(H,53,60)(H,54,57,61)/t29-,30-,31-,40-/m0/s1
AuxInfo	1/1/N:43,1,2,6,33,34,31,32,9,4,5,7,8,3,30,29,10,35,36,44,12,46,37,38,47,48,11,45,49,41,39,21,18,19,42,16,14,13,17,40,20,24,27,26,15,28,25,22,23,66,50,55,54,51,53,52,58,61,60,62,59,56,57,65,64,63/E:(5,6)(7,8)(10,11)(12,13)(18,19)(23,24)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;;s24;s29;;;s31;s32;;;s35;s36;s16s31s32;s25s30;s33s34;s35s36;;s26;s27;;s44;s46;s28s41s43;s12d17;s24s25;s22s23s40;s26s37s38;s18s28;s27s46;d22;d23;d24;d25;d26;d27;d28;s19s42;s20s45;s47s48;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s51;s54;s55;/rC:18.8902,-1.9864,0;19.6626,-1.3423,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;19.056,-2.9784,0;7.8492,-7.3212,0;7.864,-5.5863,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;3.4848,1.0014,0;1.7371,0,0;20.6024,-1.7002,0;20.7684,-2.6935,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;19.9942,-3.3264,0;;21.4958,-1.2355,0;21.7645,-2.8426,0;25.2419,-.1276,0;24.9288,-1.8342,0;13.0453,-9.0459,0;18.6143,-5.5838,0;4.8614,-5.5622,0;24.2532,.0538,0;23.6073,-.7097,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;10.3878,-8.9764,0;10.9966,-7.3518,0;11.329,-9.3292,0;11.9379,-7.7045,0;2.5941,-2.2553,0;23.9401,-1.6528,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;13.8174,-8.4104,0;19.3864,-4.9483,0;16.9058,-5.8684,0;14.5895,-7.7749,0;16.1337,-6.5039,0;3.8614,-5.5537,0;2.6125,1.5125,0;25.5847,-1.0725,0;22.214,-1.9414,0;12.1089,-8.695,0;5.354,-6.4324,0;17.6779,-5.2329,0;21.6439,-.2465,0;22.226,-3.7297,0;25.8877,.6358,0;25.2615,-2.7772,0;13.2096,-10.0323,0;18.7786,-6.5702,0;5.3687,-4.7005,0;9.3642,-6.4666,0;20.1585,-4.3128,0;15.3616,-7.1394,0;-.8653,-.5013,0;18.4214,-1.8125,0;19.5801,-.8492,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;18.6706,-3.2969,0;8.0942,-7.7571,0;8.1164,-5.1547,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;3.9191,1.2491,0;23.8214,.3059,0;24.427,.5226,0;23.1723,-.9563,0;23.2882,-.3248,0;1.8124,-2.9381,0;1.919,-3.5723,0;4.014,-1.8376,0;3.4108,-1.6146,0;2.4492,-4.2123,0;3.0504,-4.4376,0;4.653,-3.1106,0;4.5438,-2.4779,0;9.8878,-8.9707,0;10.2958,-9.4679,0;11.2503,-6.9209,0;10.616,-7.0275,0;11.0741,-9.7593,0;11.7077,-9.6557,0;12.4379,-7.7073,0;12.0284,-7.2127,0;2.1024,-2.1648,0;23.9361,-2.1527,0;4.3683,-3.8928,0;9.7547,-8.1556,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;14.1351,-8.7964,0;13.4996,-8.0243,0;19.7041,-5.3344,0;19.0686,-4.5623,0;17.2235,-6.2544,0;16.588,-5.4823,0;14.9072,-8.1609,0;14.2717,-7.3888,0;15.8159,-6.1178,0;16.4514,-6.8899,0;3.3614,-5.5494,0;26.0765,-1.1628,0;5.1003,-6.8633,0;17.5957,-4.7397,0;
Duplicates	CHEMBL5198599_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198599_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198599_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198599_s0.sdf