CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194427_s0 (2537036)

Formula C₄₅H₄₇FN₆O₈

MW 818.9

InChIKey PGKGNRPIDXUEQO-GRNVIRBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 60

Number_Rings 8

Number_Bonds 114

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 14

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.7

logP 5.7827

PSA 176.34

MR 231.495

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.4356

PM7_Total_Energy_ev -10106.63821

PM7_Electronic_Energy_ev -128003.7052

PM7_Dipole_Debye 7.76573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -1.599

PM7_COSMO_Area_square_ang 675.69

PM7_COSMO_Volue_cubic_ang 984.43

PM7_Electron_Affinity_ev 1.599

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -5.244

PM7_Electronigativity_ev 5.244

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 3.772227160493827

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

SMILES c1cc2c(c(c1)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=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(NCCOCCC(=O)N1C[C@H](C1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C45H47FN6O8/c1-26(27-5-7-28(8-6-27)33-17-19-47-36-14-9-29(46)23-35(33)36)42(55)49-30-10-12-31(13-11-30)60-32-24-51(25-32)40(54)18-21-59-22-20-48-37-4-2-3-34-41(37)45(58)52(44(34)57)38-15-16-39(53)50-43(38)56/h2-4,9-14,17,19,23,26-28,32,38,48H,5-8,15-16,18,20-22,24-25H2,1H3,(H,49,55)(H,50,53,56)/f/h49-50H

InChI_3D 1S/C45H47FN6O8/c1-26(27-5-7-28(8-6-27)33-17-19-47-36-14-9-29(46)23-35(33)36)42(55)49-30-10-12-31(13-11-30)60-32-24-51(25-32)40(54)18-21-59-22-20-48-37-4-2-3-34-41(37)45(58)52(44(34)57)38-15-16-39(53)50-43(38)56/h2-4,9-14,17,19,23,26-28,32,38,48H,5-8,15-16,18,20-22,24-25H2,1H3,(H,49,55)(H,50,53,56)/t26-,27-,28-,38+/m0/s1

AuxInfo 1/1/N:40,1,2,4,32,33,30,31,9,5,6,7,8,3,29,28,10,41,12,42,43,44,11,34,35,45,38,36,21,18,20,39,16,14,13,17,19,37,24,26,15,27,25,22,23,60,46,51,50,47,49,48,54,56,57,55,52,53,59,58/E:(5,6)(7,8)(10,11)(12,13)(24,25)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;;d10;s11;s2;d14;s10d13;s3s13;s5d6;d4s15;s7d8;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;;;s16s30s31;s25s29;s32s33;s34s35;;s26;;s41;s42;s27s38s40;s12d17;s24s25;s22s23s37;s26s34s35;s18s27;s19s42;d22;d23;d24;d25;d26;d27;s20s39;s43s44;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;s47;s50;s51;/rC:14.9935,-1.5695,0;15.7061,-.8598,0;.8707,1.5185,0;15.2461,-2.543,0;6.844,-7.3127,0;6.8588,-5.5777,0;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;16.6738,-1.1335,0;16.9267,-2.1083,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;16.2113,-2.807,0;8.3643,-6.4581,0;;17.5228,-.5919,0;17.932,-2.1691,0;21.1567,.8418,0;20.9952,-.8857,0;12.1833,-7.9815,0;4.8614,-5.5622,0;20.1558,.9353,0;19.5797,.1179,0;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;19.9943,-.7921,0;3.8763,-3.8038,0;9.8568,-7.3368,0;3.8529,-6.5537,0;12.8964,-7.2804,0;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;21.5814,-.0692,0;18.3004,-1.2317,0;11.2196,-7.7144,0;5.354,-6.4324,0;16.4619,-3.7751,0;17.5831,.4063,0;18.4699,-3.0121,0;21.7327,1.6592,0;21.4097,-1.7958,0;12.4339,-8.9495,0;5.3687,-4.7005,0;9.3642,-6.4666,0;14.3226,-5.8783,0;-.8653,-.5013,0;14.5112,-1.4376,0;15.5805,-.3759,0;.8707,2.0185,0;14.8902,-2.8943,0;6.5897,-7.7432,0;6.6119,-5.143,0;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;19.7035,1.1484,0;20.2876,1.4176,0;19.1682,-.1661,0;19.2279,.4732,0;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;20.0345,-1.2905,0;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;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;22.0792,-.1158,0;5.1003,-6.8633,0;16.9437,-3.9086,0;

Duplicates CHEMBL5194427_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194427_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194427_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194427_s0.sdf

Formula	C₄₅H₄₇FN₆O₈
MW	818.9
InChIKey	PGKGNRPIDXUEQO-GRNVIRBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	60
Number_Rings	8
Number_Bonds	114
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	14
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.7
logP	5.7827
PSA	176.34
MR	231.495
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.4356
PM7_Total_Energy_ev	-10106.63821
PM7_Electronic_Energy_ev	-128003.7052
PM7_Dipole_Debye	7.76573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-1.599
PM7_COSMO_Area_square_ang	675.69
PM7_COSMO_Volue_cubic_ang	984.43
PM7_Electron_Affinity_ev	1.599
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-5.244
PM7_Electronigativity_ev	5.244
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	3.772227160493827
OPENEYE_Name	(2~{S})-~{N}-[4-[1-[3-[2-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]ethoxy]propanoyl]azetidin-3-yl]oxyphenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)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=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(NCCOCCC(=O)N1C[C@H](C1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C45H47FN6O8/c1-26(27-5-7-28(8-6-27)33-17-19-47-36-14-9-29(46)23-35(33)36)42(55)49-30-10-12-31(13-11-30)60-32-24-51(25-32)40(54)18-21-59-22-20-48-37-4-2-3-34-41(37)45(58)52(44(34)57)38-15-16-39(53)50-43(38)56/h2-4,9-14,17,19,23,26-28,32,38,48H,5-8,15-16,18,20-22,24-25H2,1H3,(H,49,55)(H,50,53,56)/f/h49-50H
InChI_3D	1S/C45H47FN6O8/c1-26(27-5-7-28(8-6-27)33-17-19-47-36-14-9-29(46)23-35(33)36)42(55)49-30-10-12-31(13-11-30)60-32-24-51(25-32)40(54)18-21-59-22-20-48-37-4-2-3-34-41(37)45(58)52(44(34)57)38-15-16-39(53)50-43(38)56/h2-4,9-14,17,19,23,26-28,32,38,48H,5-8,15-16,18,20-22,24-25H2,1H3,(H,49,55)(H,50,53,56)/t26-,27-,28-,38+/m0/s1
AuxInfo	1/1/N:40,1,2,4,32,33,30,31,9,5,6,7,8,3,29,28,10,41,12,42,43,44,11,34,35,45,38,36,21,18,20,39,16,14,13,17,19,37,24,26,15,27,25,22,23,60,46,51,50,47,49,48,54,56,57,55,52,53,59,58/E:(5,6)(7,8)(10,11)(12,13)(24,25)/F:m/E:m/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;;d10;s11;s2;d14;s10d13;s3s13;s5d6;d4s15;s7d8;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;;;s16s30s31;s25s29;s32s33;s34s35;;s26;;s41;s42;s27s38s40;s12d17;s24s25;s22s23s37;s26s34s35;s18s27;s19s42;d22;d23;d24;d25;d26;d27;s20s39;s43s44;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;s47;s50;s51;/rC:14.9935,-1.5695,0;15.7061,-.8598,0;.8707,1.5185,0;15.2461,-2.543,0;6.844,-7.3127,0;6.8588,-5.5777,0;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;16.6738,-1.1335,0;16.9267,-2.1083,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;16.2113,-2.807,0;8.3643,-6.4581,0;;17.5228,-.5919,0;17.932,-2.1691,0;21.1567,.8418,0;20.9952,-.8857,0;12.1833,-7.9815,0;4.8614,-5.5622,0;20.1558,.9353,0;19.5797,.1179,0;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;19.9943,-.7921,0;3.8763,-3.8038,0;9.8568,-7.3368,0;3.8529,-6.5537,0;12.8964,-7.2804,0;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;21.5814,-.0692,0;18.3004,-1.2317,0;11.2196,-7.7144,0;5.354,-6.4324,0;16.4619,-3.7751,0;17.5831,.4063,0;18.4699,-3.0121,0;21.7327,1.6592,0;21.4097,-1.7958,0;12.4339,-8.9495,0;5.3687,-4.7005,0;9.3642,-6.4666,0;14.3226,-5.8783,0;-.8653,-.5013,0;14.5112,-1.4376,0;15.5805,-.3759,0;.8707,2.0185,0;14.8902,-2.8943,0;6.5897,-7.7432,0;6.6119,-5.143,0;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;19.7035,1.1484,0;20.2876,1.4176,0;19.1682,-.1661,0;19.2279,.4732,0;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;20.0345,-1.2905,0;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;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;22.0792,-.1158,0;5.1003,-6.8633,0;16.9437,-3.9086,0;
Duplicates	CHEMBL5194427_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194427_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194427_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194427_s0.sdf