CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186548_s0 (2528401)

Formula C₄₃H₄₄FN₅O₈

MW 777.85

InChIKey WDDWDIRHDDTYGL-KHIRAQRCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 107

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.86

logP 6.4085

PSA 173.1

MR 216.087

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.23428

PM7_Total_Energy_ev -9635.21223

PM7_Electronic_Energy_ev -124469.45452

PM7_Dipole_Debye 3.96282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -1.658

PM7_COSMO_Area_square_ang 618.72

PM7_COSMO_Volue_cubic_ang 943.13

PM7_Electron_Affinity_ev 1.658

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -5.3085

PM7_Electronigativity_ev 5.3085

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 3.8597688330365703

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

SMILES c1cc2c(c(c1)OCC(=O)NCCCCOc3ccc(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)NCCCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C43H44FN5O8/c1-25(26-7-9-27(10-8-26)31-19-21-45-34-16-11-28(44)23-33(31)34)40(52)47-29-12-14-30(15-13-29)56-22-3-2-20-46-38(51)24-57-36-6-4-5-32-39(36)43(55)49(42(32)54)35-17-18-37(50)48-41(35)53/h4-6,11-16,19,21,23,25-27,35H,2-3,7-10,17-18,20,22,24H2,1H3,(H,46,51)(H,47,52)(H,48,50,53)/f/h46-48H

InChI_3D 1S/C43H44FN5O8/c1-25(26-7-9-27(10-8-26)31-19-21-45-34-16-11-28(44)23-33(31)34)40(52)47-29-12-14-30(15-13-29)56-22-3-2-20-46-38(51)24-57-36-6-4-5-32-39(36)43(55)49(42(32)54)35-17-18-37(50)48-41(35)53/h4-6,11-16,19,21,23,25-27,35H,2-3,7-10,17-18,20,22,24H2,1H3,(H,46,51)(H,47,52)(H,48,50,53)/t25-,26-,27-,35-/m0/s1

AuxInfo 1/1/N:37,39,40,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,41,12,42,11,38,43,36,34,21,18,19,16,14,13,17,35,20,24,26,15,27,25,22,23,57,44,48,47,45,46,51,53,54,52,49,50,56,55/E:(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;s27s36s37;s12d17;s24s25;s22s23s35;s18s27;s26s41;d22;d23;d24;d25;d26;d27;s20s38;s19s42;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;s45;s47;s48;/rC:14.8157,-12.5725,0;15.3167,-13.4445,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;13.8099,-12.5645,0;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;14.8019,-14.3085,0;13.7948,-14.3005,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;13.3051,-13.4286,0;;15.1053,-15.2687,0;13.4759,-15.2558,0;15.5496,-19.1498,0;13.9228,-18.5467,0;11.3199,-11.6796,0;4.8614,-5.5622,0;15.899,-18.2073,0;15.2585,-17.4393,0;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;14.2722,-17.6042,0;3.8763,-3.8038,0;3.8529,-6.5537,0;11.8126,-12.5498,0;10.8421,-9.0773,0;10.3495,-8.2071,0;11.3347,-9.9476,0;9.8568,-7.3368,0;3.8614,-5.5537,0;2.6125,1.5125,0;14.5597,-19.3243,0;14.286,-15.8542,0;5.354,-6.4324,0;11.8273,-10.8178,0;16.0538,-15.5853,0;12.5224,-15.5572,0;16.1901,-19.9178,0;12.9365,-18.7116,0;10.32,-11.671,0;5.3687,-4.7005,0;12.3052,-13.4201,0;9.3642,-6.4666,0;-.8653,-.5013,0;15.0679,-12.1408,0;15.8167,-13.4485,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;13.5628,-12.1299,0;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;16.2219,-17.8256,0;16.3308,-18.4594,0;15.0908,-16.9682,0;15.6928,-17.1914,0;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;13.7804,-17.514,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;11.3774,-12.7961,0;12.2477,-12.3035,0;10.4069,-9.3236,0;11.2772,-8.831,0;10.7846,-7.9608,0;9.9143,-8.4534,0;10.8996,-10.1939,0;11.7698,-9.7013,0;10.292,-7.0905,0;9.4217,-7.5831,0;3.3614,-5.5494,0;14.3859,-19.7931,0;5.1003,-6.8633,0;12.3273,-10.8221,0;

Duplicates CHEMBL5186548_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186548_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186548_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186548_s0.sdf

Formula	C₄₃H₄₄FN₅O₈
MW	777.85
InChIKey	WDDWDIRHDDTYGL-KHIRAQRCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	107
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.86
logP	6.4085
PSA	173.1
MR	216.087
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.23428
PM7_Total_Energy_ev	-9635.21223
PM7_Electronic_Energy_ev	-124469.45452
PM7_Dipole_Debye	3.96282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-1.658
PM7_COSMO_Area_square_ang	618.72
PM7_COSMO_Volue_cubic_ang	943.13
PM7_Electron_Affinity_ev	1.658
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-5.3085
PM7_Electronigativity_ev	5.3085
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	3.8597688330365703
OPENEYE_Name	(2~{S})-~{N}-[4-[4-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]butoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCC(=O)NCCCCOc3ccc(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)NCCCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C43H44FN5O8/c1-25(26-7-9-27(10-8-26)31-19-21-45-34-16-11-28(44)23-33(31)34)40(52)47-29-12-14-30(15-13-29)56-22-3-2-20-46-38(51)24-57-36-6-4-5-32-39(36)43(55)49(42(32)54)35-17-18-37(50)48-41(35)53/h4-6,11-16,19,21,23,25-27,35H,2-3,7-10,17-18,20,22,24H2,1H3,(H,46,51)(H,47,52)(H,48,50,53)/f/h46-48H
InChI_3D	1S/C43H44FN5O8/c1-25(26-7-9-27(10-8-26)31-19-21-45-34-16-11-28(44)23-33(31)34)40(52)47-29-12-14-30(15-13-29)56-22-3-2-20-46-38(51)24-57-36-6-4-5-32-39(36)43(55)49(42(32)54)35-17-18-37(50)48-41(35)53/h4-6,11-16,19,21,23,25-27,35H,2-3,7-10,17-18,20,22,24H2,1H3,(H,46,51)(H,47,52)(H,48,50,53)/t25-,26-,27-,35-/m0/s1
AuxInfo	1/1/N:37,39,40,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,41,12,42,11,38,43,36,34,21,18,19,16,14,13,17,35,20,24,26,15,27,25,22,23,57,44,48,47,45,46,51,53,54,52,49,50,56,55/E:(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s39;s40;s27s36s37;s12d17;s24s25;s22s23s35;s18s27;s26s41;d22;d23;d24;d25;d26;d27;s20s38;s19s42;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;s45;s47;s48;/rC:14.8157,-12.5725,0;15.3167,-13.4445,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;13.8099,-12.5645,0;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;14.8019,-14.3085,0;13.7948,-14.3005,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;13.3051,-13.4286,0;;15.1053,-15.2687,0;13.4759,-15.2558,0;15.5496,-19.1498,0;13.9228,-18.5467,0;11.3199,-11.6796,0;4.8614,-5.5622,0;15.899,-18.2073,0;15.2585,-17.4393,0;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;14.2722,-17.6042,0;3.8763,-3.8038,0;3.8529,-6.5537,0;11.8126,-12.5498,0;10.8421,-9.0773,0;10.3495,-8.2071,0;11.3347,-9.9476,0;9.8568,-7.3368,0;3.8614,-5.5537,0;2.6125,1.5125,0;14.5597,-19.3243,0;14.286,-15.8542,0;5.354,-6.4324,0;11.8273,-10.8178,0;16.0538,-15.5853,0;12.5224,-15.5572,0;16.1901,-19.9178,0;12.9365,-18.7116,0;10.32,-11.671,0;5.3687,-4.7005,0;12.3052,-13.4201,0;9.3642,-6.4666,0;-.8653,-.5013,0;15.0679,-12.1408,0;15.8167,-13.4485,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;13.5628,-12.1299,0;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;16.2219,-17.8256,0;16.3308,-18.4594,0;15.0908,-16.9682,0;15.6928,-17.1914,0;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;13.7804,-17.514,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;11.3774,-12.7961,0;12.2477,-12.3035,0;10.4069,-9.3236,0;11.2772,-8.831,0;10.7846,-7.9608,0;9.9143,-8.4534,0;10.8996,-10.1939,0;11.7698,-9.7013,0;10.292,-7.0905,0;9.4217,-7.5831,0;3.3614,-5.5494,0;14.3859,-19.7931,0;5.1003,-6.8633,0;12.3273,-10.8221,0;
Duplicates	CHEMBL5186548_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186548_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186548_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186548_s0.sdf