CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197611_s0 (2540489)

Formula C₄₅H₄₉FN₄O₁₀

MW 824.9

InChIKey JRUNGPSYWLFHTQ-GMPCDCHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 60

Number_Rings 7

Number_Bonds 115

Rotat_Bonds 20

Unbranched_Chain 13

Chiral_Centers 2

ONatoms 14

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 4.88

logP 6.171

PSA 171.69

MR 225.954

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.96192

PM7_Total_Energy_ev -10350.79232

PM7_Electronic_Energy_ev -133731.79228

PM7_Dipole_Debye 9.31916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 672

PM7_COSMO_Volue_cubic_ang 1005.43

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 3.108378924378924

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

SMILES c1cc2c(c(c1)OCCOCCOCCOCCOc3ccc(cc3)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)C(=O)N(C2=O)C7C(=O)NC(=O)CC7

Canonical_SMILES O=C1CC[C@@H](C(=O)N1)N1C(=O)c2c(C1=O)c(OCCOCCOCCOCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C45H49FN4O10/c1-28(29-5-7-30(8-6-29)34-17-18-47-37-14-9-31(46)27-36(34)37)42(52)48-32-10-12-33(13-11-32)59-25-23-57-21-19-56-20-22-58-24-26-60-39-4-2-3-35-41(39)45(55)50(44(35)54)38-15-16-40(51)49-43(38)53/h2-4,9-14,17-18,27-30,38H,5-8,15-16,19-26H2,1H3,(H,48,52)(H,49,51,53)/f/h48-49H

InChI_3D 1S/C45H49FN4O10/c1-28(29-5-7-30(8-6-29)34-17-18-47-37-14-9-31(46)27-36(34)37)42(52)48-32-10-12-33(13-11-32)59-25-23-57-21-19-56-20-22-58-24-26-60-39-4-2-3-35-41(39)45(55)50(44(35)54)38-15-16-40(51)49-43(38)53/h2-4,9-14,17-18,27-30,38H,5-8,15-16,19-26H2,1H3,(H,48,52)(H,49,51,53)/t28-,29-,30-,38-/m0/s1

AuxInfo 1/1/N:36,1,2,6,31,32,29,30,9,4,5,7,8,3,28,27,10,12,43,44,41,42,39,40,37,38,11,45,35,33,21,18,19,16,14,13,17,34,20,24,15,26,25,22,23,60,46,49,47,48,52,54,53,50,51,59,57,58,55,56/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;s24;s27;;;s29;s30;s16s29s30;s25s28;s31s32;;;;s37;s38;;;s41;s42;s26s35s36;s12d17;s24s25;s22s23s34;s18s26;d22;d23;d24;d25;d26;s19s37;s20s38;s39s41;s40s42;s43s44;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s47;s49;/rC:17.7861,-16.062,0;18.2871,-16.9341,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;16.7803,-16.0541,0;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;17.7723,-17.798,0;16.7652,-17.79,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;16.2755,-16.9181,0;;18.0757,-18.7582,0;16.4463,-18.7453,0;18.52,-22.6393,0;16.8932,-22.0362,0;4.8614,-5.5622,0;18.8694,-21.6968,0;18.2289,-20.9288,0;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;17.2426,-21.0937,0;3.8763,-3.8038,0;3.8529,-6.5537,0;9.8568,-7.3368,0;14.783,-16.0393,0;10.3495,-8.2071,0;14.2904,-15.1691,0;11.3347,-9.9476,0;13.3051,-13.4286,0;11.8273,-10.8178,0;12.8125,-12.5583,0;3.8614,-5.5537,0;2.6125,1.5125,0;17.5301,-22.8138,0;17.2564,-19.3437,0;5.354,-6.4324,0;19.0242,-19.0748,0;15.4928,-19.0467,0;19.1605,-23.4073,0;15.9069,-22.2011,0;5.3687,-4.7005,0;9.3642,-6.4666,0;15.2756,-16.9096,0;10.8421,-9.0773,0;13.7977,-14.2988,0;12.3199,-11.6881,0;-.8653,-.5013,0;18.0383,-15.6303,0;18.7871,-16.938,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;16.5332,-15.6194,0;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;19.1923,-21.3151,0;19.3012,-21.9489,0;18.0612,-20.4577,0;18.6632,-20.6809,0;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;16.7508,-21.0035,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;10.292,-7.0905,0;9.4217,-7.5831,0;14.3478,-16.2856,0;15.2181,-15.793,0;9.9143,-8.4534,0;10.7846,-7.9608,0;14.7255,-14.9228,0;13.8552,-15.4154,0;11.7698,-9.7013,0;10.8996,-10.1939,0;12.87,-13.6749,0;13.7403,-13.1823,0;11.3922,-11.0641,0;12.2624,-10.5715,0;13.2476,-12.312,0;12.3774,-12.8046,0;3.3614,-5.5494,0;17.3563,-23.2826,0;5.1003,-6.8633,0;

Duplicates CHEMBL5197611_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197611_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197611_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197611_s0.sdf

Formula	C₄₅H₄₉FN₄O₁₀
MW	824.9
InChIKey	JRUNGPSYWLFHTQ-GMPCDCHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	60
Number_Rings	7
Number_Bonds	115
Rotat_Bonds	20
Unbranched_Chain	13
Chiral_Centers	2
ONatoms	14
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	4.88
logP	6.171
PSA	171.69
MR	225.954
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.96192
PM7_Total_Energy_ev	-10350.79232
PM7_Electronic_Energy_ev	-133731.79228
PM7_Dipole_Debye	9.31916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	672
PM7_COSMO_Volue_cubic_ang	1005.43
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	3.108378924378924
OPENEYE_Name	(2~{S})-~{N}-[4-[2-[2-[2-[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCCOCCOCCOCCOc3ccc(cc3)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)C(=O)N(C2=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	O=C1CC[C@@H](C(=O)N1)N1C(=O)c2c(C1=O)c(OCCOCCOCCOCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C45H49FN4O10/c1-28(29-5-7-30(8-6-29)34-17-18-47-37-14-9-31(46)27-36(34)37)42(52)48-32-10-12-33(13-11-32)59-25-23-57-21-19-56-20-22-58-24-26-60-39-4-2-3-35-41(39)45(55)50(44(35)54)38-15-16-40(51)49-43(38)53/h2-4,9-14,17-18,27-30,38H,5-8,15-16,19-26H2,1H3,(H,48,52)(H,49,51,53)/f/h48-49H
InChI_3D	1S/C45H49FN4O10/c1-28(29-5-7-30(8-6-29)34-17-18-47-37-14-9-31(46)27-36(34)37)42(52)48-32-10-12-33(13-11-32)59-25-23-57-21-19-56-20-22-58-24-26-60-39-4-2-3-35-41(39)45(55)50(44(35)54)38-15-16-40(51)49-43(38)53/h2-4,9-14,17-18,27-30,38H,5-8,15-16,19-26H2,1H3,(H,48,52)(H,49,51,53)/t28-,29-,30-,38-/m0/s1
AuxInfo	1/1/N:36,1,2,6,31,32,29,30,9,4,5,7,8,3,28,27,10,12,43,44,41,42,39,40,37,38,11,45,35,33,21,18,19,16,14,13,17,34,20,24,15,26,25,22,23,60,46,49,47,48,52,54,53,50,51,59,57,58,55,56/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;s24;s27;;;s29;s30;s16s29s30;s25s28;s31s32;;;;s37;s38;;;s41;s42;s26s35s36;s12d17;s24s25;s22s23s34;s18s26;d22;d23;d24;d25;d26;s19s37;s20s38;s39s41;s40s42;s43s44;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s47;s49;/rC:17.7861,-16.062,0;18.2871,-16.9341,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;16.7803,-16.0541,0;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;17.7723,-17.798,0;16.7652,-17.79,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;16.2755,-16.9181,0;;18.0757,-18.7582,0;16.4463,-18.7453,0;18.52,-22.6393,0;16.8932,-22.0362,0;4.8614,-5.5622,0;18.8694,-21.6968,0;18.2289,-20.9288,0;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;17.2426,-21.0937,0;3.8763,-3.8038,0;3.8529,-6.5537,0;9.8568,-7.3368,0;14.783,-16.0393,0;10.3495,-8.2071,0;14.2904,-15.1691,0;11.3347,-9.9476,0;13.3051,-13.4286,0;11.8273,-10.8178,0;12.8125,-12.5583,0;3.8614,-5.5537,0;2.6125,1.5125,0;17.5301,-22.8138,0;17.2564,-19.3437,0;5.354,-6.4324,0;19.0242,-19.0748,0;15.4928,-19.0467,0;19.1605,-23.4073,0;15.9069,-22.2011,0;5.3687,-4.7005,0;9.3642,-6.4666,0;15.2756,-16.9096,0;10.8421,-9.0773,0;13.7977,-14.2988,0;12.3199,-11.6881,0;-.8653,-.5013,0;18.0383,-15.6303,0;18.7871,-16.938,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;16.5332,-15.6194,0;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;19.1923,-21.3151,0;19.3012,-21.9489,0;18.0612,-20.4577,0;18.6632,-20.6809,0;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;16.7508,-21.0035,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;10.292,-7.0905,0;9.4217,-7.5831,0;14.3478,-16.2856,0;15.2181,-15.793,0;9.9143,-8.4534,0;10.7846,-7.9608,0;14.7255,-14.9228,0;13.8552,-15.4154,0;11.7698,-9.7013,0;10.8996,-10.1939,0;12.87,-13.6749,0;13.7403,-13.1823,0;11.3922,-11.0641,0;12.2624,-10.5715,0;13.2476,-12.312,0;12.3774,-12.8046,0;3.3614,-5.5494,0;17.3563,-23.2826,0;5.1003,-6.8633,0;
Duplicates	CHEMBL5197611_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197611_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197611_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197611_s0.sdf