CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185791_s0 (2527591)

Formula C₄₇H₄₉FN₆O₁₀

MW 876.94

InChIKey JMXUVDVZRQYLDX-LIJSNRDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 64

Number_Rings 8

Number_Bonds 120

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 16

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 2.61

logP 5.1837

PSA 202.64

MR 241.297

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.9121

PM7_Total_Energy_ev -10969.26998

PM7_Electronic_Energy_ev -147447.94587

PM7_Dipole_Debye 6.58421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 671.81

PM7_COSMO_Volue_cubic_ang 1041.85

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.196

PM7_Global_Hardness_ev 3.598

PM7_Global_Softness_ev 0.27793218454697055

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -0.8995

PM7_Electrophilicity_ev 3.528560450250139

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

SMILES c1cc2c(c(c1)OCC(=O)NCCOCCC(=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=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCOCCC(=O)N1C[C@H](C1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C47H49FN6O10/c1-27(28-5-7-29(8-6-28)34-17-19-49-37-14-9-30(48)23-36(34)37)44(58)51-31-10-12-32(13-11-31)64-33-24-53(25-33)42(57)18-21-62-22-20-50-41(56)26-63-39-4-2-3-35-43(39)47(61)54(46(35)60)38-15-16-40(55)52-45(38)59/h2-4,9-14,17,19,23,27-29,33,38H,5-8,15-16,18,20-22,24-26H2,1H3,(H,50,56)(H,51,58)(H,52,55,59)/f/h50-52H

InChI_3D 1S/C47H49FN6O10/c1-27(28-5-7-29(8-6-28)34-17-19-49-37-14-9-30(48)23-36(34)37)44(58)51-31-10-12-32(13-11-31)64-33-24-53(25-33)42(57)18-21-62-22-20-50-41(56)26-63-39-4-2-3-35-43(39)47(61)54(46(35)60)38-15-16-40(55)52-45(38)59/h2-4,9-14,17,19,23,27-29,33,38H,5-8,15-16,18,20-22,24-26H2,1H3,(H,50,56)(H,51,58)(H,52,55,59)/t27-,28-,29-,38-/m0/s1

AuxInfo 1/1/N:41,1,2,6,33,34,31,32,9,4,5,7,8,3,30,29,10,42,12,44,45,46,11,35,36,43,47,39,37,21,18,19,40,16,14,13,17,38,20,24,27,26,15,28,25,22,23,64,48,53,52,49,51,50,56,59,58,60,57,54,55,63,62,61/E:(5,6)(7,8)(10,11)(12,13)(24,25)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;;s24;s29;;;s31;s32;;;s16s31s32;s25s30;s33s34;s35s36;;s26;s27;;s42;s44;s28s39s41;s12d17;s24s25;s22s23s38;s26s35s36;s18s28;s27s44;d22;d23;d24;d25;d26;d27;d28;s19s40;s20s43;s45s46;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s52;s53;/rC:17.3834,-.4344,0;18.096,.2753,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;17.6359,-1.4079,0;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;19.0637,.0016,0;19.3166,-.9732,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;18.6012,-1.6719,0;;19.9127,.5432,0;20.3219,-1.034,0;23.5465,1.9768,0;23.385,.2494,0;12.1833,-7.9815,0;17.4256,-4.0421,0;4.8614,-5.5622,0;22.5457,2.0704,0;21.9696,1.253,0;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;22.3842,.343,0;3.8763,-3.8038,0;9.8568,-7.3368,0;3.8529,-6.5537,0;12.8964,-7.2804,0;18.1387,-3.341,0;15.7488,-4.4761,0;13.6095,-6.5793,0;15.0357,-5.1772,0;3.8614,-5.5537,0;2.6125,1.5125,0;23.9713,1.0659,0;20.6903,-.0966,0;11.2196,-7.7144,0;5.354,-6.4324,0;16.4619,-3.7751,0;19.973,1.5414,0;20.8598,-1.877,0;24.1226,2.7943,0;23.7996,-.6607,0;12.4339,-8.9495,0;17.6761,-5.0102,0;5.3687,-4.7005,0;9.3642,-6.4666,0;18.8518,-2.64,0;14.3226,-5.8783,0;-.8653,-.5013,0;16.901,-.3025,0;17.9704,.7592,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;17.2801,-1.7592,0;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;22.0934,2.2835,0;22.6775,2.5527,0;21.5581,.969,0;21.6178,1.6083,0;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;22.4243,-.1554,0;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;18.4892,-3.6976,0;17.7881,-2.9845,0;16.0993,-4.8327,0;15.3982,-4.1196,0;13.96,-6.9359,0;13.2589,-6.2228,0;14.6851,-4.8207,0;15.3862,-5.5337,0;3.3614,-5.5494,0;24.4691,1.0193,0;5.1003,-6.8633,0;16.3366,-3.291,0;

Duplicates CHEMBL5185791_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185791_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185791_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185791_s0.sdf

Formula	C₄₇H₄₉FN₆O₁₀
MW	876.94
InChIKey	JMXUVDVZRQYLDX-LIJSNRDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	64
Number_Rings	8
Number_Bonds	120
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	16
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	2.61
logP	5.1837
PSA	202.64
MR	241.297
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.9121
PM7_Total_Energy_ev	-10969.26998
PM7_Electronic_Energy_ev	-147447.94587
PM7_Dipole_Debye	6.58421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	671.81
PM7_COSMO_Volue_cubic_ang	1041.85
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.196
PM7_Global_Hardness_ev	3.598
PM7_Global_Softness_ev	0.27793218454697055
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-0.8995
PM7_Electrophilicity_ev	3.528560450250139
OPENEYE_Name	(2~{S})-~{N}-[4-[1-[3-[2-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCC(=O)NCCOCCC(=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=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCOCCC(=O)N1C[C@H](C1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C47H49FN6O10/c1-27(28-5-7-29(8-6-28)34-17-19-49-37-14-9-30(48)23-36(34)37)44(58)51-31-10-12-32(13-11-31)64-33-24-53(25-33)42(57)18-21-62-22-20-50-41(56)26-63-39-4-2-3-35-43(39)47(61)54(46(35)60)38-15-16-40(55)52-45(38)59/h2-4,9-14,17,19,23,27-29,33,38H,5-8,15-16,18,20-22,24-26H2,1H3,(H,50,56)(H,51,58)(H,52,55,59)/f/h50-52H
InChI_3D	1S/C47H49FN6O10/c1-27(28-5-7-29(8-6-28)34-17-19-49-37-14-9-30(48)23-36(34)37)44(58)51-31-10-12-32(13-11-31)64-33-24-53(25-33)42(57)18-21-62-22-20-50-41(56)26-63-39-4-2-3-35-43(39)47(61)54(46(35)60)38-15-16-40(55)52-45(38)59/h2-4,9-14,17,19,23,27-29,33,38H,5-8,15-16,18,20-22,24-26H2,1H3,(H,50,56)(H,51,58)(H,52,55,59)/t27-,28-,29-,38-/m0/s1
AuxInfo	1/1/N:41,1,2,6,33,34,31,32,9,4,5,7,8,3,30,29,10,42,12,44,45,46,11,35,36,43,47,39,37,21,18,19,40,16,14,13,17,38,20,24,27,26,15,28,25,22,23,64,48,53,52,49,51,50,56,59,58,60,57,54,55,63,62,61/E:(5,6)(7,8)(10,11)(12,13)(24,25)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;;s24;s29;;;s31;s32;;;s16s31s32;s25s30;s33s34;s35s36;;s26;s27;;s42;s44;s28s39s41;s12d17;s24s25;s22s23s38;s26s35s36;s18s28;s27s44;d22;d23;d24;d25;d26;d27;d28;s19s40;s20s43;s45s46;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s52;s53;/rC:17.3834,-.4344,0;18.096,.2753,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;17.6359,-1.4079,0;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;19.0637,.0016,0;19.3166,-.9732,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;18.6012,-1.6719,0;;19.9127,.5432,0;20.3219,-1.034,0;23.5465,1.9768,0;23.385,.2494,0;12.1833,-7.9815,0;17.4256,-4.0421,0;4.8614,-5.5622,0;22.5457,2.0704,0;21.9696,1.253,0;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;22.3842,.343,0;3.8763,-3.8038,0;9.8568,-7.3368,0;3.8529,-6.5537,0;12.8964,-7.2804,0;18.1387,-3.341,0;15.7488,-4.4761,0;13.6095,-6.5793,0;15.0357,-5.1772,0;3.8614,-5.5537,0;2.6125,1.5125,0;23.9713,1.0659,0;20.6903,-.0966,0;11.2196,-7.7144,0;5.354,-6.4324,0;16.4619,-3.7751,0;19.973,1.5414,0;20.8598,-1.877,0;24.1226,2.7943,0;23.7996,-.6607,0;12.4339,-8.9495,0;17.6761,-5.0102,0;5.3687,-4.7005,0;9.3642,-6.4666,0;18.8518,-2.64,0;14.3226,-5.8783,0;-.8653,-.5013,0;16.901,-.3025,0;17.9704,.7592,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;17.2801,-1.7592,0;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;22.0934,2.2835,0;22.6775,2.5527,0;21.5581,.969,0;21.6178,1.6083,0;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;22.4243,-.1554,0;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;18.4892,-3.6976,0;17.7881,-2.9845,0;16.0993,-4.8327,0;15.3982,-4.1196,0;13.96,-6.9359,0;13.2589,-6.2228,0;14.6851,-4.8207,0;15.3862,-5.5337,0;3.3614,-5.5494,0;24.4691,1.0193,0;5.1003,-6.8633,0;16.3366,-3.291,0;
Duplicates	CHEMBL5185791_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185791_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185791_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185791_s0.sdf