CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186848_s0 (2528718)

Formula C₄₇H₅₀FN₅O₉

MW 847.94

InChIKey ONGLSRFDQDBXLJ-UFPPRFCCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 62

Number_Rings 8

Number_Bonds 119

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 14

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.7

logP 6.4568

PSA 173.54

MR 238.295

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.84685

PM7_Total_Energy_ev -10502.44952

PM7_Electronic_Energy_ev -117142.49134

PM7_Dipole_Debye 7.77791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 829.44

PM7_COSMO_Volue_cubic_ang 993.84

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 7.015

PM7_Global_Hardness_ev 3.5075

PM7_Global_Softness_ev 0.2851033499643621

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.876875

PM7_Electrophilicity_ev 3.4541705274411973

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

SMILES c1cc2c(c(c1)OCCOCCC(=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=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(OCCOCCC(=O)N1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C47H50FN5O9/c1-28(29-5-7-30(8-6-29)35-17-21-49-38-14-9-31(48)27-37(35)38)44(56)50-32-10-12-33(13-11-32)62-34-18-22-52(23-19-34)42(55)20-24-60-25-26-61-40-4-2-3-36-43(40)47(59)53(46(36)58)39-15-16-41(54)51-45(39)57/h2-4,9-14,17,21,27-30,34,39H,5-8,15-16,18-20,22-26H2,1H3,(H,50,56)(H,51,54,57)/f/h50-51H

InChI_3D 1S/C47H50FN5O9/c1-28(29-5-7-30(8-6-29)35-17-21-49-38-14-9-31(48)27-37(35)38)44(56)50-32-10-12-33(13-11-32)62-34-18-22-52(23-19-34)42(55)20-24-60-25-26-61-40-4-2-3-36-43(40)47(59)53(46(36)58)39-15-16-41(54)51-45(39)57/h2-4,9-14,17,21,27-30,34,39H,5-8,15-16,18-20,22-26H2,1H3,(H,50,56)(H,51,54,57)/t28-,29-,30-,39+/m0/s1

AuxInfo 1/1/N:42,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,34,35,43,12,36,37,44,46,45,11,47,40,38,21,18,19,41,16,14,13,17,39,20,24,26,15,27,25,22,23,62,48,52,49,51,50,55,57,58,56,53,54,61,60,59/E:(5,6)(7,8)(10,11)(12,13)(18,19)(22,23)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;;;s34;s35;s16s30s31;s25s29;s32s33;s34s35;;s26;s43;;s45;s27s40s42;s12d17;s24s25;s22s23s39;s26s36s37;s18s27;d22;d23;d24;d25;d26;d27;s19s41;s20s45;s44s46;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s52;/rC:16.4096,-2.9065,0;17.1819,-2.2624,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;16.5754,-3.8985,0;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;18.1218,-2.6203,0;18.2878,-3.6136,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;17.5136,-4.2465,0;;19.0152,-2.1556,0;19.2838,-3.7627,0;22.7613,-1.0477,0;22.4482,-2.7543,0;13.0453,-9.0459,0;4.8614,-5.5622,0;21.7726,-.8663,0;21.1267,-1.6298,0;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;21.4595,-2.5729,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;13.8174,-8.4104,0;14.5895,-7.7749,0;16.9058,-5.8684,0;16.1337,-6.5039,0;3.8614,-5.5537,0;2.6125,1.5125,0;23.1041,-1.9926,0;19.7334,-2.8615,0;12.1089,-8.695,0;5.354,-6.4324,0;19.1632,-1.1666,0;19.7454,-4.6498,0;23.4071,-.2842,0;22.7809,-3.6973,0;13.2096,-10.0323,0;5.3687,-4.7005,0;9.3642,-6.4666,0;17.6779,-5.2329,0;15.3616,-7.1394,0;-.8653,-.5013,0;15.9407,-2.7326,0;17.0995,-1.7693,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;16.1899,-4.217,0;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;21.3408,-.6142,0;21.9464,-.3975,0;20.6917,-1.8764,0;20.8076,-1.2449,0;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;21.4555,-3.0728,0;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;14.9072,-8.1609,0;14.2717,-7.3888,0;17.2235,-6.2544,0;16.588,-5.4823,0;15.8159,-6.1178,0;16.4514,-6.8899,0;3.3614,-5.5494,0;23.5959,-2.0828,0;5.1003,-6.8633,0;

Duplicates CHEMBL5186848_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186848_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186848_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186848_s0.sdf

Formula	C₄₇H₅₀FN₅O₉
MW	847.94
InChIKey	ONGLSRFDQDBXLJ-UFPPRFCCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	62
Number_Rings	8
Number_Bonds	119
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	14
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.7
logP	6.4568
PSA	173.54
MR	238.295
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.84685
PM7_Total_Energy_ev	-10502.44952
PM7_Electronic_Energy_ev	-117142.49134
PM7_Dipole_Debye	7.77791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	829.44
PM7_COSMO_Volue_cubic_ang	993.84
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	7.015
PM7_Global_Hardness_ev	3.5075
PM7_Global_Softness_ev	0.2851033499643621
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.876875
PM7_Electrophilicity_ev	3.4541705274411973
OPENEYE_Name	(2~{S})-~{N}-[4-[[1-[3-[2-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyethoxy]propanoyl]-4-piperidyl]oxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCCOCCC(=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=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(OCCOCCC(=O)N1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C47H50FN5O9/c1-28(29-5-7-30(8-6-29)35-17-21-49-38-14-9-31(48)27-37(35)38)44(56)50-32-10-12-33(13-11-32)62-34-18-22-52(23-19-34)42(55)20-24-60-25-26-61-40-4-2-3-36-43(40)47(59)53(46(36)58)39-15-16-41(54)51-45(39)57/h2-4,9-14,17,21,27-30,34,39H,5-8,15-16,18-20,22-26H2,1H3,(H,50,56)(H,51,54,57)/f/h50-51H
InChI_3D	1S/C47H50FN5O9/c1-28(29-5-7-30(8-6-29)35-17-21-49-38-14-9-31(48)27-37(35)38)44(56)50-32-10-12-33(13-11-32)62-34-18-22-52(23-19-34)42(55)20-24-60-25-26-61-40-4-2-3-36-43(40)47(59)53(46(36)58)39-15-16-41(54)51-45(39)57/h2-4,9-14,17,21,27-30,34,39H,5-8,15-16,18-20,22-26H2,1H3,(H,50,56)(H,51,54,57)/t28-,29-,30-,39+/m0/s1
AuxInfo	1/1/N:42,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,34,35,43,12,36,37,44,46,45,11,47,40,38,21,18,19,41,16,14,13,17,39,20,24,26,15,27,25,22,23,62,48,52,49,51,50,55,57,58,56,53,54,61,60,59/E:(5,6)(7,8)(10,11)(12,13)(18,19)(22,23)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;;;s34;s35;s16s30s31;s25s29;s32s33;s34s35;;s26;s43;;s45;s27s40s42;s12d17;s24s25;s22s23s39;s26s36s37;s18s27;d22;d23;d24;d25;d26;d27;s19s41;s20s45;s44s46;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s52;/rC:16.4096,-2.9065,0;17.1819,-2.2624,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;16.5754,-3.8985,0;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;18.1218,-2.6203,0;18.2878,-3.6136,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;17.5136,-4.2465,0;;19.0152,-2.1556,0;19.2838,-3.7627,0;22.7613,-1.0477,0;22.4482,-2.7543,0;13.0453,-9.0459,0;4.8614,-5.5622,0;21.7726,-.8663,0;21.1267,-1.6298,0;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;21.4595,-2.5729,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;13.8174,-8.4104,0;14.5895,-7.7749,0;16.9058,-5.8684,0;16.1337,-6.5039,0;3.8614,-5.5537,0;2.6125,1.5125,0;23.1041,-1.9926,0;19.7334,-2.8615,0;12.1089,-8.695,0;5.354,-6.4324,0;19.1632,-1.1666,0;19.7454,-4.6498,0;23.4071,-.2842,0;22.7809,-3.6973,0;13.2096,-10.0323,0;5.3687,-4.7005,0;9.3642,-6.4666,0;17.6779,-5.2329,0;15.3616,-7.1394,0;-.8653,-.5013,0;15.9407,-2.7326,0;17.0995,-1.7693,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;16.1899,-4.217,0;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;21.3408,-.6142,0;21.9464,-.3975,0;20.6917,-1.8764,0;20.8076,-1.2449,0;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;21.4555,-3.0728,0;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;14.9072,-8.1609,0;14.2717,-7.3888,0;17.2235,-6.2544,0;16.588,-5.4823,0;15.8159,-6.1178,0;16.4514,-6.8899,0;3.3614,-5.5494,0;23.5959,-2.0828,0;5.1003,-6.8633,0;
Duplicates	CHEMBL5186848_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186848_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186848_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186848_s0.sdf