CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193522_s0 (2536029)

Formula C₄₇H₅₂FN₅O₁₁

MW 881.95

InChIKey WTZYPVQHUCNEIC-LIJSNRDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 64

Number_Rings 7

Number_Bonds 122

Rotat_Bonds 23

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 16

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 3.78

logP 5.6781

PSA 200.79

MR 238.57

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.29126

PM7_Total_Energy_ev -11118.82905

PM7_Electronic_Energy_ev -149229.21334

PM7_Dipole_Debye 13.59986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -1.393

PM7_COSMO_Area_square_ang 689.72

PM7_COSMO_Volue_cubic_ang 1069.5

PM7_Electron_Affinity_ev 1.393

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.449

PM7_Global_Hardness_ev 3.7245

PM7_Global_Softness_ev 0.26849241508927374

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -0.931125

PM7_Electrophilicity_ev 3.515747919183783

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

SMILES c1cc2c(c(c1)OCC(=O)NCCOCCOCCOCCOc3ccc(cc3)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)C(=O)N(C2=O)C7C(=O)NC(=O)CC7

Canonical_SMILES O=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCOCCOCCOCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C47H52FN5O11/c1-29(30-5-7-31(8-6-30)35-17-18-49-38-14-9-32(48)27-37(35)38)44(56)51-33-10-12-34(13-11-33)63-26-25-62-24-23-61-22-21-60-20-19-50-42(55)28-64-40-4-2-3-36-43(40)47(59)53(46(36)58)39-15-16-41(54)52-45(39)57/h2-4,9-14,17-18,27,29-31,39H,5-8,15-16,19-26,28H2,1H3,(H,50,55)(H,51,56)(H,52,54,57)/f/h50-52H

InChI_3D 1S/C47H52FN5O11/c1-29(30-5-7-31(8-6-30)35-17-18-49-38-14-9-32(48)27-37(35)38)44(56)51-33-10-12-34(13-11-33)63-26-25-62-24-23-61-22-21-60-20-19-50-42(55)28-64-40-4-2-3-36-43(40)47(59)53(46(36)58)39-15-16-41(54)52-45(39)57/h2-4,9-14,17-18,27,29-31,39H,5-8,15-16,19-26,28H2,1H3,(H,50,55)(H,51,56)(H,52,54,57)/t29-,30-,31-,39-/m0/s1

AuxInfo 1/1/N:37,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,12,39,40,43,44,46,45,42,41,11,38,47,36,34,21,18,19,16,14,13,17,35,20,24,26,15,27,25,22,23,64,48,52,51,49,50,55,57,58,56,53,54,61,63,62,60,59/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s26;;s39;;s41;;s43;;s45;s27s36s37;s12d17;s24s25;s22s23s35;s18s27;s26s39;d22;d23;d24;d25;d26;d27;s20s38;s19s41;s40s43;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;s35;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s51;s52;/rC:18.264,-18.6643,0;18.765,-19.5363,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;17.2582,-18.6563,0;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;18.2502,-20.4002,0;17.2431,-20.3922,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;16.7534,-19.5203,0;;18.5536,-21.3605,0;16.9242,-21.3475,0;18.9979,-25.2415,0;17.3711,-24.6384,0;14.7682,-17.7713,0;4.8614,-5.5622,0;19.3473,-24.299,0;18.7068,-23.531,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;2.5941,-2.2553,0;17.7205,-23.6959,0;3.8763,-3.8038,0;3.8529,-6.5537,0;15.2608,-18.6415,0;14.783,-16.0393,0;14.2904,-15.1691,0;9.8568,-7.3368,0;10.3495,-8.2071,0;13.3051,-13.4286,0;12.8125,-12.5583,0;11.3347,-9.9476,0;11.8273,-10.8178,0;3.8614,-5.5537,0;2.6125,1.5125,0;18.008,-25.416,0;17.7343,-21.946,0;5.354,-6.4324,0;15.2756,-16.9096,0;19.5021,-21.6771,0;15.9707,-21.6489,0;19.6383,-26.0095,0;16.3847,-24.8033,0;13.7683,-17.7628,0;5.3687,-4.7005,0;15.7535,-19.5118,0;9.3642,-6.4666,0;13.7977,-14.2988,0;10.8421,-9.0773,0;12.3199,-11.6881,0;-.8653,-.5013,0;18.5161,-18.2325,0;19.2649,-19.5403,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;17.011,-18.2217,0;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;19.6702,-23.9173,0;19.779,-24.5512,0;18.5391,-23.06,0;19.1411,-23.2832,0;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;2.1024,-2.1648,0;17.2287,-23.6057,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;14.8257,-18.8879,0;15.696,-18.3952,0;14.3478,-16.2856,0;15.2181,-15.793,0;14.7255,-14.9228,0;13.8552,-15.4154,0;10.292,-7.0905,0;9.4217,-7.5831,0;9.9143,-8.4534,0;10.7846,-7.9608,0;12.87,-13.6749,0;13.7403,-13.1823,0;13.2476,-12.312,0;12.3774,-12.8046,0;11.7698,-9.7013,0;10.8996,-10.1939,0;11.3922,-11.0641,0;12.2624,-10.5715,0;3.3614,-5.5494,0;17.8342,-25.8848,0;5.1003,-6.8633,0;15.7756,-16.9138,0;

Duplicates CHEMBL5193522_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193522_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193522_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193522_s0.sdf

Formula	C₄₇H₅₂FN₅O₁₁
MW	881.95
InChIKey	WTZYPVQHUCNEIC-LIJSNRDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	64
Number_Rings	7
Number_Bonds	122
Rotat_Bonds	23
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	16
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	3.78
logP	5.6781
PSA	200.79
MR	238.57
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.29126
PM7_Total_Energy_ev	-11118.82905
PM7_Electronic_Energy_ev	-149229.21334
PM7_Dipole_Debye	13.59986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-1.393
PM7_COSMO_Area_square_ang	689.72
PM7_COSMO_Volue_cubic_ang	1069.5
PM7_Electron_Affinity_ev	1.393
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.449
PM7_Global_Hardness_ev	3.7245
PM7_Global_Softness_ev	0.26849241508927374
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-0.931125
PM7_Electrophilicity_ev	3.515747919183783
OPENEYE_Name	(2~{S})-~{N}-[4-[2-[2-[2-[2-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCC(=O)NCCOCCOCCOCCOc3ccc(cc3)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)C(=O)N(C2=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	O=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCOCCOCCOCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C47H52FN5O11/c1-29(30-5-7-31(8-6-30)35-17-18-49-38-14-9-32(48)27-37(35)38)44(56)51-33-10-12-34(13-11-33)63-26-25-62-24-23-61-22-21-60-20-19-50-42(55)28-64-40-4-2-3-36-43(40)47(59)53(46(36)58)39-15-16-41(54)52-45(39)57/h2-4,9-14,17-18,27,29-31,39H,5-8,15-16,19-26,28H2,1H3,(H,50,55)(H,51,56)(H,52,54,57)/f/h50-52H
InChI_3D	1S/C47H52FN5O11/c1-29(30-5-7-31(8-6-30)35-17-18-49-38-14-9-32(48)27-37(35)38)44(56)51-33-10-12-34(13-11-33)63-26-25-62-24-23-61-22-21-60-20-19-50-42(55)28-64-40-4-2-3-36-43(40)47(59)53(46(36)58)39-15-16-41(54)52-45(39)57/h2-4,9-14,17-18,27,29-31,39H,5-8,15-16,19-26,28H2,1H3,(H,50,55)(H,51,56)(H,52,54,57)/t29-,30-,31-,39-/m0/s1
AuxInfo	1/1/N:37,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,12,39,40,43,44,46,45,42,41,11,38,47,36,34,21,18,19,16,14,13,17,35,20,24,26,15,27,25,22,23,64,48,52,51,49,50,55,57,58,56,53,54,61,63,62,60,59/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s26;;s39;;s41;;s43;;s45;s27s36s37;s12d17;s24s25;s22s23s35;s18s27;s26s39;d22;d23;d24;d25;d26;d27;s20s38;s19s41;s40s43;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;s35;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s51;s52;/rC:18.264,-18.6643,0;18.765,-19.5363,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;17.2582,-18.6563,0;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;18.2502,-20.4002,0;17.2431,-20.3922,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;16.7534,-19.5203,0;;18.5536,-21.3605,0;16.9242,-21.3475,0;18.9979,-25.2415,0;17.3711,-24.6384,0;14.7682,-17.7713,0;4.8614,-5.5622,0;19.3473,-24.299,0;18.7068,-23.531,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;2.5941,-2.2553,0;17.7205,-23.6959,0;3.8763,-3.8038,0;3.8529,-6.5537,0;15.2608,-18.6415,0;14.783,-16.0393,0;14.2904,-15.1691,0;9.8568,-7.3368,0;10.3495,-8.2071,0;13.3051,-13.4286,0;12.8125,-12.5583,0;11.3347,-9.9476,0;11.8273,-10.8178,0;3.8614,-5.5537,0;2.6125,1.5125,0;18.008,-25.416,0;17.7343,-21.946,0;5.354,-6.4324,0;15.2756,-16.9096,0;19.5021,-21.6771,0;15.9707,-21.6489,0;19.6383,-26.0095,0;16.3847,-24.8033,0;13.7683,-17.7628,0;5.3687,-4.7005,0;15.7535,-19.5118,0;9.3642,-6.4666,0;13.7977,-14.2988,0;10.8421,-9.0773,0;12.3199,-11.6881,0;-.8653,-.5013,0;18.5161,-18.2325,0;19.2649,-19.5403,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;17.011,-18.2217,0;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;19.6702,-23.9173,0;19.779,-24.5512,0;18.5391,-23.06,0;19.1411,-23.2832,0;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;2.1024,-2.1648,0;17.2287,-23.6057,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;14.8257,-18.8879,0;15.696,-18.3952,0;14.3478,-16.2856,0;15.2181,-15.793,0;14.7255,-14.9228,0;13.8552,-15.4154,0;10.292,-7.0905,0;9.4217,-7.5831,0;9.9143,-8.4534,0;10.7846,-7.9608,0;12.87,-13.6749,0;13.7403,-13.1823,0;13.2476,-12.312,0;12.3774,-12.8046,0;11.7698,-9.7013,0;10.8996,-10.1939,0;11.3922,-11.0641,0;12.2624,-10.5715,0;3.3614,-5.5494,0;17.8342,-25.8848,0;5.1003,-6.8633,0;15.7756,-16.9138,0;
Duplicates	CHEMBL5193522_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193522_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193522_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193522_s0.sdf