CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192805_s0 (2535242)

Formula C₄₉H₅₅FN₆O₉

MW 891.01

InChIKey PLYOHMQINGIYDN-KPBOYRJQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 65

Number_Rings 8

Number_Bonds 127

Rotat_Bonds 19

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 15

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.65

logP 6.5795

PSA 185.57

MR 251.808

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.9482

PM7_Total_Energy_ev -11001.8923

PM7_Electronic_Energy_ev -145206.59298

PM7_Dipole_Debye 4.99628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 764.28

PM7_COSMO_Volue_cubic_ang 1064.79

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 3.179806138933764

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

SMILES c1cc2c(c(c1)NCCOCCOCCC(=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(NCCOCCOCCC(=O)N1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C49H55FN6O9/c1-30(31-5-7-32(8-6-31)37-17-21-51-40-14-9-33(50)29-39(37)40)46(59)53-34-10-12-35(13-11-34)65-36-18-23-55(24-19-36)44(58)20-25-63-27-28-64-26-22-52-41-4-2-3-38-45(41)49(62)56(48(38)61)42-15-16-43(57)54-47(42)60/h2-4,9-14,17,21,29-32,36,42,52H,5-8,15-16,18-20,22-28H2,1H3,(H,53,59)(H,54,57,60)/f/h53-54H

InChI_3D 1S/C49H55FN6O9/c1-30(31-5-7-32(8-6-31)37-17-21-51-40-14-9-33(50)29-39(37)40)46(59)53-34-10-12-35(13-11-34)65-36-18-23-55(24-19-36)44(58)20-25-63-27-28-64-26-22-52-41-4-2-3-38-45(41)49(62)56(48(38)61)42-15-16-43(57)54-47(42)60/h2-4,9-14,17,21,29-32,36,42,52H,5-8,15-16,18-20,22-28H2,1H3,(H,53,59)(H,54,57,60)/t30-,31-,32-,42-/m0/s1

AuxInfo 1/1/N:42,1,2,4,32,33,30,31,9,5,6,7,8,3,29,28,10,34,35,43,12,44,36,37,45,46,47,48,11,49,40,38,21,18,20,41,16,14,13,17,19,39,24,26,15,27,25,22,23,65,50,55,54,51,53,52,58,60,61,59,56,57,63,64,62/E:(5,6)(7,8)(10,11)(12,13)(18,19)(23,24)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;;d10;s11;s2;d14;s10d13;s3s13;s5d6;d4s15;s7d8;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;;;s34;s35;s16s30s31;s25s29;s32s33;s34s35;;s26;;s43;s44;;s47;s27s40s42;s12d17;s24s25;s22s23s39;s26s36s37;s18s27;s19s44;d22;d23;d24;d25;d26;d27;s20s41;s45s47;s46s48;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;s47;s48;s48;s49;s51;s54;s55;/rC:18.7259,-1,0;19.4982,-.3559,0;.8707,1.5185,0;18.8917,-1.992,0;6.844,-7.3127,0;6.8588,-5.5777,0;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;20.4381,-.7138,0;20.6041,-1.7071,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;19.8299,-2.34,0;8.3643,-6.4581,0;;21.3315,-.2491,0;21.6002,-1.8562,0;25.0776,.8588,0;24.7645,-.8478,0;13.0453,-9.0459,0;4.8614,-5.5622,0;24.0889,1.0402,0;23.443,.2767,0;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;23.7758,-.6664,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;13.8174,-8.4104,0;19.2221,-3.9619,0;14.5895,-7.7749,0;18.45,-4.5974,0;16.1337,-6.5039,0;16.9058,-5.8684,0;3.8614,-5.5537,0;2.6125,1.5125,0;25.4204,-.0861,0;22.0497,-.955,0;12.1089,-8.695,0;5.354,-6.4324,0;19.9942,-3.3264,0;21.4796,.7399,0;22.0617,-2.7433,0;25.7234,1.6222,0;25.0972,-1.7908,0;13.2096,-10.0323,0;5.3687,-4.7005,0;9.3642,-6.4666,0;15.3616,-7.1394,0;17.6779,-5.2329,0;-.8653,-.5013,0;18.257,-.8261,0;19.4158,.1372,0;.8707,2.0185,0;18.5063,-2.3105,0;6.5897,-7.7432,0;6.6119,-5.143,0;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;23.6571,1.2923,0;24.2627,1.509,0;23.008,.0301,0;23.1239,.6616,0;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;23.7718,-1.1663,0;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;19.5398,-4.3479,0;18.9043,-3.5758,0;14.9072,-8.1609,0;14.2717,-7.3888,0;18.1322,-4.2113,0;18.7677,-4.9834,0;15.8159,-6.1178,0;16.4514,-6.8899,0;17.2235,-6.2544,0;16.588,-5.4823,0;3.3614,-5.5494,0;25.9122,-.1763,0;5.1003,-6.8633,0;20.4624,-3.5019,0;

Duplicates CHEMBL5192805_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192805_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192805_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192805_s0.sdf

Formula	C₄₉H₅₅FN₆O₉
MW	891.01
InChIKey	PLYOHMQINGIYDN-KPBOYRJQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	65
Number_Rings	8
Number_Bonds	127
Rotat_Bonds	19
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	15
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.65
logP	6.5795
PSA	185.57
MR	251.808
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.9482
PM7_Total_Energy_ev	-11001.8923
PM7_Electronic_Energy_ev	-145206.59298
PM7_Dipole_Debye	4.99628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	764.28
PM7_COSMO_Volue_cubic_ang	1064.79
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	3.179806138933764
OPENEYE_Name	(2~{S})-~{N}-[4-[[1-[3-[2-[2-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]ethoxy]ethoxy]propanoyl]-4-piperidyl]oxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)NCCOCCOCCC(=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(NCCOCCOCCC(=O)N1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C49H55FN6O9/c1-30(31-5-7-32(8-6-31)37-17-21-51-40-14-9-33(50)29-39(37)40)46(59)53-34-10-12-35(13-11-34)65-36-18-23-55(24-19-36)44(58)20-25-63-27-28-64-26-22-52-41-4-2-3-38-45(41)49(62)56(48(38)61)42-15-16-43(57)54-47(42)60/h2-4,9-14,17,21,29-32,36,42,52H,5-8,15-16,18-20,22-28H2,1H3,(H,53,59)(H,54,57,60)/f/h53-54H
InChI_3D	1S/C49H55FN6O9/c1-30(31-5-7-32(8-6-31)37-17-21-51-40-14-9-33(50)29-39(37)40)46(59)53-34-10-12-35(13-11-34)65-36-18-23-55(24-19-36)44(58)20-25-63-27-28-64-26-22-52-41-4-2-3-38-45(41)49(62)56(48(38)61)42-15-16-43(57)54-47(42)60/h2-4,9-14,17,21,29-32,36,42,52H,5-8,15-16,18-20,22-28H2,1H3,(H,53,59)(H,54,57,60)/t30-,31-,32-,42-/m0/s1
AuxInfo	1/1/N:42,1,2,4,32,33,30,31,9,5,6,7,8,3,29,28,10,34,35,43,12,44,36,37,45,46,47,48,11,49,40,38,21,18,20,41,16,14,13,17,19,39,24,26,15,27,25,22,23,65,50,55,54,51,53,52,58,60,61,59,56,57,63,64,62/E:(5,6)(7,8)(10,11)(12,13)(18,19)(23,24)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;;d10;s11;s2;d14;s10d13;s3s13;s5d6;d4s15;s7d8;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;;;s34;s35;s16s30s31;s25s29;s32s33;s34s35;;s26;;s43;s44;;s47;s27s40s42;s12d17;s24s25;s22s23s39;s26s36s37;s18s27;s19s44;d22;d23;d24;d25;d26;d27;s20s41;s45s47;s46s48;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;s47;s48;s48;s49;s51;s54;s55;/rC:18.7259,-1,0;19.4982,-.3559,0;.8707,1.5185,0;18.8917,-1.992,0;6.844,-7.3127,0;6.8588,-5.5777,0;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;20.4381,-.7138,0;20.6041,-1.7071,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;19.8299,-2.34,0;8.3643,-6.4581,0;;21.3315,-.2491,0;21.6002,-1.8562,0;25.0776,.8588,0;24.7645,-.8478,0;13.0453,-9.0459,0;4.8614,-5.5622,0;24.0889,1.0402,0;23.443,.2767,0;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;23.7758,-.6664,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;13.8174,-8.4104,0;19.2221,-3.9619,0;14.5895,-7.7749,0;18.45,-4.5974,0;16.1337,-6.5039,0;16.9058,-5.8684,0;3.8614,-5.5537,0;2.6125,1.5125,0;25.4204,-.0861,0;22.0497,-.955,0;12.1089,-8.695,0;5.354,-6.4324,0;19.9942,-3.3264,0;21.4796,.7399,0;22.0617,-2.7433,0;25.7234,1.6222,0;25.0972,-1.7908,0;13.2096,-10.0323,0;5.3687,-4.7005,0;9.3642,-6.4666,0;15.3616,-7.1394,0;17.6779,-5.2329,0;-.8653,-.5013,0;18.257,-.8261,0;19.4158,.1372,0;.8707,2.0185,0;18.5063,-2.3105,0;6.5897,-7.7432,0;6.6119,-5.143,0;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;23.6571,1.2923,0;24.2627,1.509,0;23.008,.0301,0;23.1239,.6616,0;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;23.7718,-1.1663,0;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;19.5398,-4.3479,0;18.9043,-3.5758,0;14.9072,-8.1609,0;14.2717,-7.3888,0;18.1322,-4.2113,0;18.7677,-4.9834,0;15.8159,-6.1178,0;16.4514,-6.8899,0;17.2235,-6.2544,0;16.588,-5.4823,0;3.3614,-5.5494,0;25.9122,-.1763,0;5.1003,-6.8633,0;20.4624,-3.5019,0;
Duplicates	CHEMBL5192805_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192805_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192805_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192805_s0.sdf