CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188529_s0 (2530516)

Formula C₄₇H₅₀FN₅O₁₀

MW 863.94

InChIKey PSITTYJMZAMQJE-UFPPRFCCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 63

Number_Rings 8

Number_Bonds 120

Rotat_Bonds 19

Unbranched_Chain 9

Chiral_Centers 2

ONatoms 15

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.68

logP 5.6932

PSA 182.77

MR 239.38

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.63179

PM7_Total_Energy_ev -10796.14162

PM7_Electronic_Energy_ev -142458.26665

PM7_Dipole_Debye 5.14633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -1.389

PM7_COSMO_Area_square_ang 704.36

PM7_COSMO_Volue_cubic_ang 1039.82

PM7_Electron_Affinity_ev 1.389

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -5.0945

PM7_Electronigativity_ev 5.0945

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 3.502082073944137

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

SMILES c1cc2c(c(c1)OCCOCCOCCC(=O)N3CC(C3)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(OCCOCCOCCC(=O)N1C[C@H](C1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C47H50FN5O10/c1-28(29-5-7-30(8-6-29)35-17-19-49-38-14-9-31(48)25-37(35)38)44(56)50-32-10-12-33(13-11-32)63-34-26-52(27-34)42(55)18-20-60-21-22-61-23-24-62-40-4-2-3-36-43(40)47(59)53(46(36)58)39-15-16-41(54)51-45(39)57/h2-4,9-14,17,19,25,28-30,34,39H,5-8,15-16,18,20-24,26-27H2,1H3,(H,50,56)(H,51,54,57)/f/h50-51H

InChI_3D 1S/C47H50FN5O10/c1-28(29-5-7-30(8-6-29)35-17-19-49-38-14-9-31(48)25-37(35)38)44(56)50-32-10-12-33(13-11-32)63-34-26-52(27-34)42(55)18-20-60-21-22-61-23-24-62-40-4-2-3-36-43(40)47(59)53(46(36)58)39-15-16-41(54)51-45(39)57/h2-4,9-14,17,19,25,28-30,34,39H,5-8,15-16,18,20-24,26-27H2,1H3,(H,50,56)(H,51,54,57)/t28-,29-,30-,39-/m0/s1

AuxInfo 1/1/N:40,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,41,12,42,45,46,44,43,11,34,35,47,38,36,21,18,19,39,16,14,13,17,37,20,24,26,15,27,25,22,23,63,48,52,49,51,50,55,57,58,56,53,54,61,62,60,59/E:(5,6)(7,8)(10,11)(12,13)(26,27)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;;;s16s30s31;s25s29;s32s33;s34s35;;s26;s41;;s43;;s45;s27s38s40;s12d17;s24s25;s22s23s37;s26s34s35;s18s27;d22;d23;d24;d25;d26;d27;s19s39;s20s43;s42s45;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;s37;s38;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s52;/rC:17.1328,.5337,0;17.8454,1.2433,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;17.3854,-.4398,0;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;18.8131,.9697,0;19.066,-.0051,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;18.3506,-.7038,0;;19.6621,1.5113,0;20.0713,-.0659,0;23.296,2.9449,0;23.1345,1.2175,0;12.1833,-7.9815,0;4.8614,-5.5622,0;22.2951,3.0385,0;21.719,2.2211,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;10.3494,-8.207,0;10.727,-6.8443,0;2.5941,-2.2553,0;22.1336,1.311,0;3.8763,-3.8038,0;9.8568,-7.3368,0;3.8529,-6.5537,0;12.8964,-7.2804,0;13.6095,-6.5793,0;17.8881,-2.3729,0;17.175,-3.074,0;15.0357,-5.1772,0;15.7488,-4.4761,0;3.8614,-5.5537,0;2.6125,1.5125,0;23.7207,2.034,0;20.4397,.8715,0;11.2196,-7.7144,0;5.354,-6.4324,0;19.7224,2.5095,0;20.6092,-.9089,0;23.872,3.7624,0;23.549,.3074,0;12.4339,-8.9495,0;5.3687,-4.7005,0;9.3642,-6.4666,0;18.6012,-1.6719,0;14.3226,-5.8783,0;16.4619,-3.7751,0;-.8653,-.5013,0;16.6505,.6656,0;17.7198,1.7273,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;17.0295,-.7911,0;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;21.8428,3.2516,0;22.4269,3.5208,0;21.3075,1.9371,0;21.3672,2.5764,0;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;9.9143,-8.4533,0;10.5957,-8.6421,0;11.1621,-6.5979,0;10.4807,-6.4091,0;2.1024,-2.1648,0;22.1737,.8127,0;4.3683,-3.8928,0;9.4217,-7.5831,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;13.2469,-7.6369,0;12.5458,-6.9238,0;13.96,-6.9359,0;13.2589,-6.2228,0;18.2386,-2.7295,0;17.5375,-2.0164,0;16.8244,-2.7175,0;17.5255,-3.4306,0;14.6851,-4.8207,0;15.3862,-5.5337,0;16.0993,-4.8327,0;15.3982,-4.1196,0;3.3614,-5.5494,0;24.2185,1.9874,0;5.1003,-6.8633,0;

Duplicates CHEMBL5188529_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188529_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188529_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188529_s0.sdf

Formula	C₄₇H₅₀FN₅O₁₀
MW	863.94
InChIKey	PSITTYJMZAMQJE-UFPPRFCCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	63
Number_Rings	8
Number_Bonds	120
Rotat_Bonds	19
Unbranched_Chain	9
Chiral_Centers	2
ONatoms	15
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.68
logP	5.6932
PSA	182.77
MR	239.38
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.63179
PM7_Total_Energy_ev	-10796.14162
PM7_Electronic_Energy_ev	-142458.26665
PM7_Dipole_Debye	5.14633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-1.389
PM7_COSMO_Area_square_ang	704.36
PM7_COSMO_Volue_cubic_ang	1039.82
PM7_Electron_Affinity_ev	1.389
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-5.0945
PM7_Electronigativity_ev	5.0945
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	3.502082073944137
OPENEYE_Name	(2~{S})-~{N}-[4-[1-[3-[2-[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyethoxy]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCCOCCOCCC(=O)N3CC(C3)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(OCCOCCOCCC(=O)N1C[C@H](C1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C47H50FN5O10/c1-28(29-5-7-30(8-6-29)35-17-19-49-38-14-9-31(48)25-37(35)38)44(56)50-32-10-12-33(13-11-32)63-34-26-52(27-34)42(55)18-20-60-21-22-61-23-24-62-40-4-2-3-36-43(40)47(59)53(46(36)58)39-15-16-41(54)51-45(39)57/h2-4,9-14,17,19,25,28-30,34,39H,5-8,15-16,18,20-24,26-27H2,1H3,(H,50,56)(H,51,54,57)/f/h50-51H
InChI_3D	1S/C47H50FN5O10/c1-28(29-5-7-30(8-6-29)35-17-19-49-38-14-9-31(48)25-37(35)38)44(56)50-32-10-12-33(13-11-32)63-34-26-52(27-34)42(55)18-20-60-21-22-61-23-24-62-40-4-2-3-36-43(40)47(59)53(46(36)58)39-15-16-41(54)51-45(39)57/h2-4,9-14,17,19,25,28-30,34,39H,5-8,15-16,18,20-24,26-27H2,1H3,(H,50,56)(H,51,54,57)/t28-,29-,30-,39-/m0/s1
AuxInfo	1/1/N:40,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,41,12,42,45,46,44,43,11,34,35,47,38,36,21,18,19,39,16,14,13,17,37,20,24,26,15,27,25,22,23,63,48,52,49,51,50,55,57,58,56,53,54,61,62,60,59/E:(5,6)(7,8)(10,11)(12,13)(26,27)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;;;s16s30s31;s25s29;s32s33;s34s35;;s26;s41;;s43;;s45;s27s38s40;s12d17;s24s25;s22s23s37;s26s34s35;s18s27;d22;d23;d24;d25;d26;d27;s19s39;s20s43;s42s45;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;s37;s38;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s52;/rC:17.1328,.5337,0;17.8454,1.2433,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;17.3854,-.4398,0;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;18.8131,.9697,0;19.066,-.0051,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;18.3506,-.7038,0;;19.6621,1.5113,0;20.0713,-.0659,0;23.296,2.9449,0;23.1345,1.2175,0;12.1833,-7.9815,0;4.8614,-5.5622,0;22.2951,3.0385,0;21.719,2.2211,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;10.3494,-8.207,0;10.727,-6.8443,0;2.5941,-2.2553,0;22.1336,1.311,0;3.8763,-3.8038,0;9.8568,-7.3368,0;3.8529,-6.5537,0;12.8964,-7.2804,0;13.6095,-6.5793,0;17.8881,-2.3729,0;17.175,-3.074,0;15.0357,-5.1772,0;15.7488,-4.4761,0;3.8614,-5.5537,0;2.6125,1.5125,0;23.7207,2.034,0;20.4397,.8715,0;11.2196,-7.7144,0;5.354,-6.4324,0;19.7224,2.5095,0;20.6092,-.9089,0;23.872,3.7624,0;23.549,.3074,0;12.4339,-8.9495,0;5.3687,-4.7005,0;9.3642,-6.4666,0;18.6012,-1.6719,0;14.3226,-5.8783,0;16.4619,-3.7751,0;-.8653,-.5013,0;16.6505,.6656,0;17.7198,1.7273,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;17.0295,-.7911,0;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;21.8428,3.2516,0;22.4269,3.5208,0;21.3075,1.9371,0;21.3672,2.5764,0;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;9.9143,-8.4533,0;10.5957,-8.6421,0;11.1621,-6.5979,0;10.4807,-6.4091,0;2.1024,-2.1648,0;22.1737,.8127,0;4.3683,-3.8928,0;9.4217,-7.5831,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;13.2469,-7.6369,0;12.5458,-6.9238,0;13.96,-6.9359,0;13.2589,-6.2228,0;18.2386,-2.7295,0;17.5375,-2.0164,0;16.8244,-2.7175,0;17.5255,-3.4306,0;14.6851,-4.8207,0;15.3862,-5.5337,0;16.0993,-4.8327,0;15.3982,-4.1196,0;3.3614,-5.5494,0;24.2185,1.9874,0;5.1003,-6.8633,0;
Duplicates	CHEMBL5188529_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188529_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188529_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188529_s0.sdf