CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190545_s0 (2532784)

Formula C₄₅H₄₈FN₅O₁₀

MW 837.9

InChIKey KPVHNANOJYMCOD-POXIHDQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 61

Number_Rings 7

Number_Bonds 115

Rotat_Bonds 20

Unbranched_Chain 10

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 3.81

logP 5.6615

PSA 191.56

MR 227.871

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.51057

PM7_Total_Energy_ev -10524.53621

PM7_Electronic_Energy_ev -131297.4954

PM7_Dipole_Debye 11.68018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -1.503

PM7_COSMO_Area_square_ang 699.37

PM7_COSMO_Volue_cubic_ang 1019.88

PM7_Electron_Affinity_ev 1.503

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 7.138

PM7_Global_Hardness_ev 3.569

PM7_Global_Softness_ev 0.2801905295601009

PM7_Chemical_Potential_ev -5.072

PM7_Electronigativity_ev 5.072

PM7_Back_Donation_Energy_ev -0.89225

PM7_Electrophilicity_ev 3.603976463995517

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

SMILES c1cc2c(c(c1)OCC(=O)NCCOCCOCCOc3ccc(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)NCCOCCOCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C45H48FN5O10/c1-27(28-5-7-29(8-6-28)33-17-18-47-36-14-9-30(46)25-35(33)36)42(54)49-31-10-12-32(13-11-31)60-24-23-59-22-21-58-20-19-48-40(53)26-61-38-4-2-3-34-41(38)45(57)51(44(34)56)37-15-16-39(52)50-43(37)55/h2-4,9-14,17-18,25,27-29,37H,5-8,15-16,19-24,26H2,1H3,(H,48,53)(H,49,54)(H,50,52,55)/f/h48-50H

InChI_3D 1S/C45H48FN5O10/c1-27(28-5-7-29(8-6-28)33-17-18-47-36-14-9-30(46)25-35(33)36)42(54)49-31-10-12-32(13-11-31)60-24-23-59-22-21-58-20-19-48-40(53)26-61-38-4-2-3-34-41(38)45(57)51(44(34)56)37-15-16-39(52)50-43(37)55/h2-4,9-14,17-18,25,27-29,37H,5-8,15-16,19-24,26H2,1H3,(H,48,53)(H,49,54)(H,50,52,55)/t27-,28-,29-,37+/m0/s1

AuxInfo 1/1/N:37,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,12,39,40,43,44,42,41,11,38,45,36,34,21,18,19,16,14,13,17,35,20,24,26,15,27,25,22,23,61,46,50,49,47,48,53,55,56,54,51,52,59,60,58,57/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s36s37;s12d17;s24s25;s22s23s35;s18s27;s26s39;d22;d23;d24;d25;d26;d27;s20s38;s19s41;s40s43;s42s44;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;s47;s49;s50;/rC:16.7861,-16.0535,0;17.2871,-16.9255,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;15.7804,-16.0455,0;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;16.7723,-17.7895,0;15.7653,-17.7815,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;15.2756,-16.9096,0;;17.0757,-18.7497,0;15.4464,-18.7368,0;17.52,-22.6308,0;15.8932,-22.0277,0;13.2904,-15.1606,0;4.8614,-5.5622,0;17.8694,-21.6883,0;17.229,-20.9202,0;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;16.2426,-21.0852,0;3.8763,-3.8038,0;3.8529,-6.5537,0;13.783,-16.0308,0;13.3051,-13.4286,0;12.8125,-12.5583,0;9.8568,-7.3368,0;10.3495,-8.2071,0;11.8273,-10.8178,0;11.3347,-9.9476,0;3.8614,-5.5537,0;2.6125,1.5125,0;16.5301,-22.8053,0;16.2564,-19.3352,0;5.354,-6.4324,0;13.7977,-14.2988,0;18.0243,-19.0663,0;14.4929,-19.0382,0;18.1605,-23.3988,0;14.9069,-22.1926,0;12.2904,-15.152,0;5.3687,-4.7005,0;14.2756,-16.901,0;9.3642,-6.4666,0;12.3199,-11.6881,0;10.8421,-9.0773,0;-.8653,-.5013,0;17.0383,-15.6218,0;17.7871,-16.9295,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;15.5332,-15.6109,0;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;18.1924,-21.3065,0;18.3012,-21.9404,0;17.0612,-20.4492,0;17.6632,-20.6724,0;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;15.7508,-20.9949,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;13.3479,-16.2771,0;14.2181,-15.7845,0;12.87,-13.6749,0;13.7403,-13.1823,0;13.2476,-12.312,0;12.3774,-12.8046,0;10.292,-7.0905,0;9.4217,-7.5831,0;9.9143,-8.4534,0;10.7846,-7.9608,0;11.3922,-11.0641,0;12.2624,-10.5715,0;11.7698,-9.7013,0;10.8996,-10.1939,0;3.3614,-5.5494,0;16.3563,-23.2741,0;5.1003,-6.8633,0;14.2977,-14.3031,0;

Duplicates CHEMBL5190545_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190545_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190545_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190545_s0.sdf

Formula	C₄₅H₄₈FN₅O₁₀
MW	837.9
InChIKey	KPVHNANOJYMCOD-POXIHDQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	61
Number_Rings	7
Number_Bonds	115
Rotat_Bonds	20
Unbranched_Chain	10
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	3.81
logP	5.6615
PSA	191.56
MR	227.871
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.51057
PM7_Total_Energy_ev	-10524.53621
PM7_Electronic_Energy_ev	-131297.4954
PM7_Dipole_Debye	11.68018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-1.503
PM7_COSMO_Area_square_ang	699.37
PM7_COSMO_Volue_cubic_ang	1019.88
PM7_Electron_Affinity_ev	1.503
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	7.138
PM7_Global_Hardness_ev	3.569
PM7_Global_Softness_ev	0.2801905295601009
PM7_Chemical_Potential_ev	-5.072
PM7_Electronigativity_ev	5.072
PM7_Back_Donation_Energy_ev	-0.89225
PM7_Electrophilicity_ev	3.603976463995517
OPENEYE_Name	(2~{S})-~{N}-[4-[2-[2-[2-[[2-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCC(=O)NCCOCCOCCOc3ccc(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)NCCOCCOCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C45H48FN5O10/c1-27(28-5-7-29(8-6-28)33-17-18-47-36-14-9-30(46)25-35(33)36)42(54)49-31-10-12-32(13-11-31)60-24-23-59-22-21-58-20-19-48-40(53)26-61-38-4-2-3-34-41(38)45(57)51(44(34)56)37-15-16-39(52)50-43(37)55/h2-4,9-14,17-18,25,27-29,37H,5-8,15-16,19-24,26H2,1H3,(H,48,53)(H,49,54)(H,50,52,55)/f/h48-50H
InChI_3D	1S/C45H48FN5O10/c1-27(28-5-7-29(8-6-28)33-17-18-47-36-14-9-30(46)25-35(33)36)42(54)49-31-10-12-32(13-11-31)60-24-23-59-22-21-58-20-19-48-40(53)26-61-38-4-2-3-34-41(38)45(57)51(44(34)56)37-15-16-39(52)50-43(37)55/h2-4,9-14,17-18,25,27-29,37H,5-8,15-16,19-24,26H2,1H3,(H,48,53)(H,49,54)(H,50,52,55)/t27-,28-,29-,37+/m0/s1
AuxInfo	1/1/N:37,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,12,39,40,43,44,42,41,11,38,45,36,34,21,18,19,16,14,13,17,35,20,24,26,15,27,25,22,23,61,46,50,49,47,48,53,55,56,54,51,52,59,60,58,57/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s36s37;s12d17;s24s25;s22s23s35;s18s27;s26s39;d22;d23;d24;d25;d26;d27;s20s38;s19s41;s40s43;s42s44;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;s47;s49;s50;/rC:16.7861,-16.0535,0;17.2871,-16.9255,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;15.7804,-16.0455,0;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;16.7723,-17.7895,0;15.7653,-17.7815,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;15.2756,-16.9096,0;;17.0757,-18.7497,0;15.4464,-18.7368,0;17.52,-22.6308,0;15.8932,-22.0277,0;13.2904,-15.1606,0;4.8614,-5.5622,0;17.8694,-21.6883,0;17.229,-20.9202,0;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;16.2426,-21.0852,0;3.8763,-3.8038,0;3.8529,-6.5537,0;13.783,-16.0308,0;13.3051,-13.4286,0;12.8125,-12.5583,0;9.8568,-7.3368,0;10.3495,-8.2071,0;11.8273,-10.8178,0;11.3347,-9.9476,0;3.8614,-5.5537,0;2.6125,1.5125,0;16.5301,-22.8053,0;16.2564,-19.3352,0;5.354,-6.4324,0;13.7977,-14.2988,0;18.0243,-19.0663,0;14.4929,-19.0382,0;18.1605,-23.3988,0;14.9069,-22.1926,0;12.2904,-15.152,0;5.3687,-4.7005,0;14.2756,-16.901,0;9.3642,-6.4666,0;12.3199,-11.6881,0;10.8421,-9.0773,0;-.8653,-.5013,0;17.0383,-15.6218,0;17.7871,-16.9295,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;15.5332,-15.6109,0;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;18.1924,-21.3065,0;18.3012,-21.9404,0;17.0612,-20.4492,0;17.6632,-20.6724,0;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;15.7508,-20.9949,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;13.3479,-16.2771,0;14.2181,-15.7845,0;12.87,-13.6749,0;13.7403,-13.1823,0;13.2476,-12.312,0;12.3774,-12.8046,0;10.292,-7.0905,0;9.4217,-7.5831,0;9.9143,-8.4534,0;10.7846,-7.9608,0;11.3922,-11.0641,0;12.2624,-10.5715,0;11.7698,-9.7013,0;10.8996,-10.1939,0;3.3614,-5.5494,0;16.3563,-23.2741,0;5.1003,-6.8633,0;14.2977,-14.3031,0;
Duplicates	CHEMBL5190545_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190545_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190545_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190545_s0.sdf