CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196055_s0 (2538814)

Formula C₄₃H₄₅ClFN₅O₈

MW 814.31

InChIKey HFSBHJPWCRXLGE-GMPCDCHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 109

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.52

logP 6.9139

PSA 165.26

MR 223.079

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.57204

PM7_Total_Energy_ev -9914.8536

PM7_Electronic_Energy_ev -122247.55784

PM7_Dipole_Debye 7.75992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.513

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 687

PM7_COSMO_Volue_cubic_ang 962.65

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 8.513

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 3.0676863185413596

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

SMILES c1cc2c(c(c1)NCCOCCOCCOc3cc(ccc3Cl)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)cccc2NCCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C43H45ClFN5O8/c1-25(26-5-7-27(8-6-26)30-15-16-46-34-12-9-28(45)23-32(30)34)40(52)48-29-10-11-33(44)37(24-29)58-22-21-57-20-19-56-18-17-47-35-4-2-3-31-39(35)43(55)50(42(31)54)36-13-14-38(51)49-41(36)53/h2-4,9-12,15-16,23-27,36,47H,5-8,13-14,17-22H2,1H3,(H,48,52)(H,49,51,53)/f/h48-49H

InChI_3D 1S/C43H45ClFN5O8/c1-25(26-5-7-27(8-6-26)30-15-16-46-34-12-9-28(45)23-32(30)34)40(52)48-29-10-11-33(44)37(24-29)58-22-21-57-20-19-56-18-17-47-35-4-2-3-31-39(35)43(55)50(42(31)54)36-13-14-38(51)49-41(36)53/h2-4,9-12,15-16,23-27,36,47H,5-8,13-14,17-22H2,1H3,(H,48,52)(H,49,51,53)/t25-,26-,27-,36+/m0/s1

AuxInfo 1/1/N:36,1,2,4,31,32,29,30,6,5,7,3,28,27,8,11,37,38,41,42,40,39,9,10,43,35,33,20,17,15,13,12,21,16,18,34,19,24,14,26,25,22,23,58,57,44,48,47,45,46,51,53,52,49,50,55,56,54/E:(5,6)(7,8)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;;;d8;s9;s2;d13;s8d12;s3s12;s5d10;d4s14;s10;s6d9;s7d19;s13;s14;;;;s24;s27;;;s29;s30;s15s29s30;s25s28;s31s32;;;s37;;s39;;s41;s26s35s36;s11d16;s24s25;s22s23s34;s17s26;s18s37;d22;d23;d24;d25;d26;s19s39;s38s41;s40s42;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;s45;s47;s48;/rC:17.8823,-2.1736,0;18.8879,-2.1728,0;.8707,1.5185,0;17.375,-3.0421,0;6.844,-7.3127,0;0,1.0089,0;7.8492,-7.3212,0;3.4805,-.0073,0;.8707,-.4993,0;6.8588,-5.5777,0;3.4848,1.0014,0;1.7371,0,0;19.3813,-3.0491,0;18.8734,-3.9188,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;17.8734,-3.9098,0;7.864,-5.5863,0;;8.3643,-6.4581,0;20.3652,-3.2636,0;19.5435,-4.6706,0;23.9531,-4.8088,0;22.6207,-5.92,0;4.8614,-5.5622,0;23.3093,-4.0368,0;22.3244,-4.2104,0;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;21.9768,-5.1481,0;3.8763,-3.8038,0;3.8529,-6.5537,0;16.3687,-4.7675,0;15.3687,-4.762,0;9.3688,-4.7286,0;10.3688,-4.7342,0;13.3687,-4.7508,0;12.3687,-4.7453,0;3.8614,-5.5537,0;2.6125,1.5125,0;23.612,-5.7543,0;20.4656,-4.2656,0;5.354,-6.4324,0;17.3686,-4.7731,0;21.1117,-2.5982,0;19.3307,-5.6477,0;24.9379,-4.6352,0;22.273,-6.8577,0;5.3687,-4.7005,0;8.3688,-4.723,0;14.3687,-4.7564,0;11.3687,-4.7397,0;-.8653,-.5013,0;9.3642,-6.4666,0;17.6332,-1.7401,0;19.1401,-1.741,0;.8707,2.0185,0;16.875,-3.0403,0;6.5897,-7.7432,0;-.4338,1.2576,0;8.0942,-7.7571,0;3.9121,-.2597,0;.8712,-.9993,0;6.6119,-5.143,0;3.9191,1.2491,0;23.1388,-3.5668,0;23.7428,-3.7877,0;21.8324,-4.1216,0;22.3254,-3.7104,0;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;21.6539,-5.5298,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;16.3659,-5.2675,0;16.3714,-4.2675,0;15.3715,-4.262,0;15.3659,-5.2619,0;9.3715,-4.2286,0;9.366,-5.2286,0;10.366,-5.2342,0;10.3715,-4.2342,0;13.3659,-5.2508,0;13.3715,-4.2508,0;12.3715,-4.2453,0;12.3659,-5.2453,0;3.3614,-5.5494,0;23.9323,-6.1383,0;5.1003,-6.8633,0;17.6162,-5.2075,0;

Duplicates CHEMBL5196055_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196055_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196055_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196055_s0.sdf

Formula	C₄₃H₄₅ClFN₅O₈
MW	814.31
InChIKey	HFSBHJPWCRXLGE-GMPCDCHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	109
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.52
logP	6.9139
PSA	165.26
MR	223.079
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.57204
PM7_Total_Energy_ev	-9914.8536
PM7_Electronic_Energy_ev	-122247.55784
PM7_Dipole_Debye	7.75992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.513
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	687
PM7_COSMO_Volue_cubic_ang	962.65
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	8.513
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	3.0676863185413596
OPENEYE_Name	(2~{S})-~{N}-[4-chloro-3-[2-[2-[2-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)NCCOCCOCCOc3cc(ccc3Cl)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)cccc2NCCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C43H45ClFN5O8/c1-25(26-5-7-27(8-6-26)30-15-16-46-34-12-9-28(45)23-32(30)34)40(52)48-29-10-11-33(44)37(24-29)58-22-21-57-20-19-56-18-17-47-35-4-2-3-31-39(35)43(55)50(42(31)54)36-13-14-38(51)49-41(36)53/h2-4,9-12,15-16,23-27,36,47H,5-8,13-14,17-22H2,1H3,(H,48,52)(H,49,51,53)/f/h48-49H
InChI_3D	1S/C43H45ClFN5O8/c1-25(26-5-7-27(8-6-26)30-15-16-46-34-12-9-28(45)23-32(30)34)40(52)48-29-10-11-33(44)37(24-29)58-22-21-57-20-19-56-18-17-47-35-4-2-3-31-39(35)43(55)50(42(31)54)36-13-14-38(51)49-41(36)53/h2-4,9-12,15-16,23-27,36,47H,5-8,13-14,17-22H2,1H3,(H,48,52)(H,49,51,53)/t25-,26-,27-,36+/m0/s1
AuxInfo	1/1/N:36,1,2,4,31,32,29,30,6,5,7,3,28,27,8,11,37,38,41,42,40,39,9,10,43,35,33,20,17,15,13,12,21,16,18,34,19,24,14,26,25,22,23,58,57,44,48,47,45,46,51,53,52,49,50,55,56,54/E:(5,6)(7,8)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;d5;;;;d8;s9;s2;d13;s8d12;s3s12;s5d10;d4s14;s10;s6d9;s7d19;s13;s14;;;;s24;s27;;;s29;s30;s15s29s30;s25s28;s31s32;;;s37;;s39;;s41;s26s35s36;s11d16;s24s25;s22s23s34;s17s26;s18s37;d22;d23;d24;d25;d26;s19s39;s38s41;s40s42;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;s45;s47;s48;/rC:17.8823,-2.1736,0;18.8879,-2.1728,0;.8707,1.5185,0;17.375,-3.0421,0;6.844,-7.3127,0;0,1.0089,0;7.8492,-7.3212,0;3.4805,-.0073,0;.8707,-.4993,0;6.8588,-5.5777,0;3.4848,1.0014,0;1.7371,0,0;19.3813,-3.0491,0;18.8734,-3.9188,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;17.8734,-3.9098,0;7.864,-5.5863,0;;8.3643,-6.4581,0;20.3652,-3.2636,0;19.5435,-4.6706,0;23.9531,-4.8088,0;22.6207,-5.92,0;4.8614,-5.5622,0;23.3093,-4.0368,0;22.3244,-4.2104,0;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;21.9768,-5.1481,0;3.8763,-3.8038,0;3.8529,-6.5537,0;16.3687,-4.7675,0;15.3687,-4.762,0;9.3688,-4.7286,0;10.3688,-4.7342,0;13.3687,-4.7508,0;12.3687,-4.7453,0;3.8614,-5.5537,0;2.6125,1.5125,0;23.612,-5.7543,0;20.4656,-4.2656,0;5.354,-6.4324,0;17.3686,-4.7731,0;21.1117,-2.5982,0;19.3307,-5.6477,0;24.9379,-4.6352,0;22.273,-6.8577,0;5.3687,-4.7005,0;8.3688,-4.723,0;14.3687,-4.7564,0;11.3687,-4.7397,0;-.8653,-.5013,0;9.3642,-6.4666,0;17.6332,-1.7401,0;19.1401,-1.741,0;.8707,2.0185,0;16.875,-3.0403,0;6.5897,-7.7432,0;-.4338,1.2576,0;8.0942,-7.7571,0;3.9121,-.2597,0;.8712,-.9993,0;6.6119,-5.143,0;3.9191,1.2491,0;23.1388,-3.5668,0;23.7428,-3.7877,0;21.8324,-4.1216,0;22.3254,-3.7104,0;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;21.6539,-5.5298,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;16.3659,-5.2675,0;16.3714,-4.2675,0;15.3715,-4.262,0;15.3659,-5.2619,0;9.3715,-4.2286,0;9.366,-5.2286,0;10.366,-5.2342,0;10.3715,-4.2342,0;13.3659,-5.2508,0;13.3715,-4.2508,0;12.3715,-4.2453,0;12.3659,-5.2453,0;3.3614,-5.5494,0;23.9323,-6.1383,0;5.1003,-6.8633,0;17.6162,-5.2075,0;
Duplicates	CHEMBL5196055_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196055_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196055_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196055_s0.sdf