CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191743_s0_p0 (2534079)

Formula C₄₉H₅₅FN₆O₉

MW 891.01

InChIKey JPYAVHNQCCVJJI-KEZXQFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 65

Number_Rings 8

Number_Bonds 127

Rotat_Bonds 19

Unbranched_Chain 7

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 4.67

logP 6.4373

PSA 185.57

MR 250.711

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.66923

PM7_Total_Energy_ev -11001.80051

PM7_Electronic_Energy_ev -156838.44265

PM7_Dipole_Debye 3.86576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.287

PM7_LUMO_Energy_ev -1.616

PM7_COSMO_Area_square_ang 677.65

PM7_COSMO_Volue_cubic_ang 1070.86

PM7_Electron_Affinity_ev 1.616

PM7_Ionization_Energy_ev 8.287

PM7_Energy_Gap_ev 6.671

PM7_Global_Hardness_ev 3.3355

PM7_Global_Softness_ev 0.299805126667666

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -0.833875

PM7_Electrophilicity_ev 3.6752139484335182

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

SMILES c1cc2c(c(c1)OCC(=O)NCCOCCCN3CCC(CC3)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)NCCOCCCN1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C49H55FN6O9/c1-30(31-6-8-32(9-7-31)37-18-21-51-40-15-10-33(50)28-39(37)40)46(59)53-34-11-13-35(14-12-34)65-36-19-24-55(25-20-36)23-3-26-63-27-22-52-44(58)29-64-42-5-2-4-38-45(42)49(62)56(48(38)61)41-16-17-43(57)54-47(41)60/h2,4-5,10-15,18,21,28,30-32,36,41H,3,6-9,16-17,19-20,22-27,29H2,1H3,(H,52,58)(H,53,59)(H,54,57,60)/f/h52-54H

InChI_3D 1S/C49H55FN6O9/c1-30(31-6-8-32(9-7-31)37-18-21-51-40-15-10-33(50)28-39(37)40)46(59)53-34-11-13-35(14-12-34)65-36-19-24-55(25-20-36)23-3-26-63-27-22-52-44(58)29-64-42-5-2-4-38-45(42)49(62)56(48(38)61)41-16-17-43(57)54-47(41)60/h2,4-5,10-15,18,21,28,30-32,36,41H,3,6-9,16-17,19-20,22-27,29H2,1H3,(H,52,58)(H,53,59)(H,54,57,60)/t30-,31-,32-,41+/m0/s1

AuxInfo 1/1/N:42,1,44,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,34,35,12,46,45,36,37,47,48,11,43,49,40,38,21,18,19,41,16,14,13,17,39,20,24,26,15,27,25,22,23,65,50,55,54,51,53,52,58,60,61,59,56,57,64,63,62/E:(6,7)(8,9)(11,12)(13,14)(19,20)(24,25)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;;;s34;s35;s16s30s31;s25s29;s32s33;s34s35;;s26;;s44;;s44;s46;s27s40s42;s12d17;s24s25;s22s23s39;s36s37s45;s18s27;s26s46;d22;d23;d24;d25;d26;d27;s19s41;s20s43;s47s48;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;s36;s37;s37;s38;s39;s40;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s51;s54;s55;/rC:22.0814,-10.578,0;23.0254,-10.9248,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;21.3052,-11.2176,0;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;23.1854,-11.9177,0;22.4082,-12.5581,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;21.473,-12.2041,0;;24.0345,-12.4591,0;22.777,-13.4953,0;26.867,-15.1493,0;25.2326,-15.7314,0;18.828,-12.1378,0;4.8614,-5.5622,0;26.5297,-14.2024,0;25.5456,-14.0248,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;10.3878,-8.9764,0;10.9966,-7.3518,0;11.329,-9.3292,0;11.9379,-7.7045,0;2.5941,-2.2553,0;24.8953,-14.7845,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;19.7644,-12.4887,0;13.9817,-9.3968,0;13.0453,-9.0459,0;17.7273,-10.8004,0;14.9181,-9.7477,0;16.7909,-10.4495,0;3.8614,-5.5537,0;2.6125,1.5125,0;26.2201,-15.9186,0;23.7823,-13.434,0;12.1089,-8.695,0;5.354,-6.4324,0;18.6637,-11.1514,0;24.965,-12.0928,0;22.2395,-14.3386,0;27.8511,-15.3269,0;24.5822,-16.4911,0;18.0559,-12.7733,0;5.3687,-4.7005,0;9.3642,-6.4666,0;20.7009,-12.8396,0;15.8545,-10.0986,0;-.8653,-.5013,0;21.9976,-10.085,0;23.4113,-10.6069,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;20.8367,-11.043,0;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;26.5322,-13.7024,0;27.0226,-14.1185,0;25.1146,-13.7714,0;25.7194,-13.556,0;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;9.8878,-8.9707,0;10.2958,-9.4679,0;11.2503,-6.9209,0;10.616,-7.0275,0;11.0741,-9.7593,0;11.7077,-9.6557,0;12.4379,-7.7073,0;12.0284,-7.2127,0;2.1024,-2.1648,0;24.4603,-15.0311,0;4.3683,-3.8928,0;9.7547,-8.1556,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;19.589,-12.9569,0;19.9399,-12.0205,0;13.8062,-9.865,0;14.1571,-8.9286,0;13.2207,-8.5777,0;12.8698,-9.5141,0;17.5519,-11.2686,0;17.9028,-10.3322,0;14.7426,-10.2159,0;15.0935,-9.2795,0;16.9664,-9.9813,0;16.6155,-10.9177,0;3.3614,-5.5494,0;26.3879,-16.3897,0;5.1003,-6.8633,0;19.0498,-10.8336,0;

Duplicates CHEMBL5191743_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191743_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191743_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191743_s0_p0.sdf

Formula	C₄₉H₅₅FN₆O₉
MW	891.01
InChIKey	JPYAVHNQCCVJJI-KEZXQFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	65
Number_Rings	8
Number_Bonds	127
Rotat_Bonds	19
Unbranched_Chain	7
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	4.67
logP	6.4373
PSA	185.57
MR	250.711
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.66923
PM7_Total_Energy_ev	-11001.80051
PM7_Electronic_Energy_ev	-156838.44265
PM7_Dipole_Debye	3.86576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.287
PM7_LUMO_Energy_ev	-1.616
PM7_COSMO_Area_square_ang	677.65
PM7_COSMO_Volue_cubic_ang	1070.86
PM7_Electron_Affinity_ev	1.616
PM7_Ionization_Energy_ev	8.287
PM7_Energy_Gap_ev	6.671
PM7_Global_Hardness_ev	3.3355
PM7_Global_Softness_ev	0.299805126667666
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-0.833875
PM7_Electrophilicity_ev	3.6752139484335182
OPENEYE_Name	(2~{S})-~{N}-[4-[[1-[3-[2-[[2-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]ethoxy]propyl]-4-piperidyl]oxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCC(=O)NCCOCCCN3CCC(CC3)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)NCCOCCCN1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C49H55FN6O9/c1-30(31-6-8-32(9-7-31)37-18-21-51-40-15-10-33(50)28-39(37)40)46(59)53-34-11-13-35(14-12-34)65-36-19-24-55(25-20-36)23-3-26-63-27-22-52-44(58)29-64-42-5-2-4-38-45(42)49(62)56(48(38)61)41-16-17-43(57)54-47(41)60/h2,4-5,10-15,18,21,28,30-32,36,41H,3,6-9,16-17,19-20,22-27,29H2,1H3,(H,52,58)(H,53,59)(H,54,57,60)/f/h52-54H
InChI_3D	1S/C49H55FN6O9/c1-30(31-6-8-32(9-7-31)37-18-21-51-40-15-10-33(50)28-39(37)40)46(59)53-34-11-13-35(14-12-34)65-36-19-24-55(25-20-36)23-3-26-63-27-22-52-44(58)29-64-42-5-2-4-38-45(42)49(62)56(48(38)61)41-16-17-43(57)54-47(41)60/h2,4-5,10-15,18,21,28,30-32,36,41H,3,6-9,16-17,19-20,22-27,29H2,1H3,(H,52,58)(H,53,59)(H,54,57,60)/t30-,31-,32-,41+/m0/s1
AuxInfo	1/1/N:42,1,44,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,34,35,12,46,45,36,37,47,48,11,43,49,40,38,21,18,19,41,16,14,13,17,39,20,24,26,15,27,25,22,23,65,50,55,54,51,53,52,58,60,61,59,56,57,64,63,62/E:(6,7)(8,9)(11,12)(13,14)(19,20)(24,25)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;;;s34;s35;s16s30s31;s25s29;s32s33;s34s35;;s26;;s44;;s44;s46;s27s40s42;s12d17;s24s25;s22s23s39;s36s37s45;s18s27;s26s46;d22;d23;d24;d25;d26;d27;s19s41;s20s43;s47s48;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;s36;s37;s37;s38;s39;s40;s41;s42;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s51;s54;s55;/rC:22.0814,-10.578,0;23.0254,-10.9248,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;21.3052,-11.2176,0;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;23.1854,-11.9177,0;22.4082,-12.5581,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;21.473,-12.2041,0;;24.0345,-12.4591,0;22.777,-13.4953,0;26.867,-15.1493,0;25.2326,-15.7314,0;18.828,-12.1378,0;4.8614,-5.5622,0;26.5297,-14.2024,0;25.5456,-14.0248,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;10.3878,-8.9764,0;10.9966,-7.3518,0;11.329,-9.3292,0;11.9379,-7.7045,0;2.5941,-2.2553,0;24.8953,-14.7845,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;19.7644,-12.4887,0;13.9817,-9.3968,0;13.0453,-9.0459,0;17.7273,-10.8004,0;14.9181,-9.7477,0;16.7909,-10.4495,0;3.8614,-5.5537,0;2.6125,1.5125,0;26.2201,-15.9186,0;23.7823,-13.434,0;12.1089,-8.695,0;5.354,-6.4324,0;18.6637,-11.1514,0;24.965,-12.0928,0;22.2395,-14.3386,0;27.8511,-15.3269,0;24.5822,-16.4911,0;18.0559,-12.7733,0;5.3687,-4.7005,0;9.3642,-6.4666,0;20.7009,-12.8396,0;15.8545,-10.0986,0;-.8653,-.5013,0;21.9976,-10.085,0;23.4113,-10.6069,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;20.8367,-11.043,0;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;26.5322,-13.7024,0;27.0226,-14.1185,0;25.1146,-13.7714,0;25.7194,-13.556,0;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;9.8878,-8.9707,0;10.2958,-9.4679,0;11.2503,-6.9209,0;10.616,-7.0275,0;11.0741,-9.7593,0;11.7077,-9.6557,0;12.4379,-7.7073,0;12.0284,-7.2127,0;2.1024,-2.1648,0;24.4603,-15.0311,0;4.3683,-3.8928,0;9.7547,-8.1556,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;19.589,-12.9569,0;19.9399,-12.0205,0;13.8062,-9.865,0;14.1571,-8.9286,0;13.2207,-8.5777,0;12.8698,-9.5141,0;17.5519,-11.2686,0;17.9028,-10.3322,0;14.7426,-10.2159,0;15.0935,-9.2795,0;16.9664,-9.9813,0;16.6155,-10.9177,0;3.3614,-5.5494,0;26.3879,-16.3897,0;5.1003,-6.8633,0;19.0498,-10.8336,0;
Duplicates	CHEMBL5191743_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191743_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191743_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191743_s0_p0.sdf