CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198437_s0 (2541361)

Formula C₄₃H₄₄ClFN₄O₉

MW 815.29

InChIKey ZDFMEHKZWDEMAE-WFSYQJDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 108

Rotat_Bonds 17

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.53

logP 6.8078

PSA 162.46

MR 220.265

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.71836

PM7_Total_Energy_ev -10009.92421

PM7_Electronic_Energy_ev -132024.55927

PM7_Dipole_Debye 8.22454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -1.514

PM7_COSMO_Area_square_ang 593.61

PM7_COSMO_Volue_cubic_ang 971.3

PM7_Electron_Affinity_ev 1.514

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 3.6795885837372104

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]oxyethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide

SMILES c1cc2c(c(c1)OCCOCCOCCOc3cc(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)cccc2OCCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C43H44ClFN4O9/c1-25(26-5-7-27(8-6-26)30-15-16-46-34-12-9-28(45)23-32(30)34)40(51)47-29-10-11-33(44)37(24-29)58-22-20-56-18-17-55-19-21-57-36-4-2-3-31-39(36)43(54)49(42(31)53)35-13-14-38(50)48-41(35)52/h2-4,9-12,15-16,23-27,35H,5-8,13-14,17-22H2,1H3,(H,47,51)(H,48,50,52)/f/h47-48H

InChI_3D 1S/C43H44ClFN4O9/c1-25(26-5-7-27(8-6-26)30-15-16-46-34-12-9-28(45)23-32(30)34)40(51)47-29-10-11-33(44)37(24-29)58-22-20-56-18-17-55-19-21-57-36-4-2-3-31-39(36)43(54)49(42(31)53)35-13-14-38(50)48-41(35)52/h2-4,9-12,15-16,23-27,35H,5-8,13-14,17-22H2,1H3,(H,47,51)(H,48,50,52)/t25-,26-,27-,35+/m0/s1

AuxInfo 1/1/N:36,1,2,5,31,32,29,30,6,4,7,3,28,27,8,11,41,42,39,40,37,38,9,10,43,35,33,20,17,15,13,12,21,16,34,18,19,24,14,26,25,22,23,58,57,44,47,45,46,50,52,51,48,49,55,56,53,54/E:(5,6)(7,8)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;;d8;s9;s2;d13;s8d12;s3s12;s4d10;d5s14;s10;s6d9;s7d19;s13;s14;;;;s24;s27;;;s29;s30;s15s29s30;s25s28;s31s32;;;;s37;s38;;s41;s26s35s36;s11d16;s24s25;s22s23s34;s17s26;d22;d23;d24;d25;d26;s18s37;s19s38;s39s41;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;/rC:17.8823,-2.1736,0;18.8879,-2.1728,0;.8707,1.5185,0;6.844,-7.3127,0;17.375,-3.0421,0;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;9.3688,-4.7286,0;15.3687,-4.762,0;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;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;17.3686,-4.7731,0;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;6.5897,-7.7432,0;16.875,-3.0403,0;-.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;9.3715,-4.2286,0;9.366,-5.2286,0;15.3715,-4.262,0;15.3659,-5.2619,0;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;

Duplicates CHEMBL5198437_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198437_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198437_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198437_s0.sdf

Formula	C₄₃H₄₄ClFN₄O₉
MW	815.29
InChIKey	ZDFMEHKZWDEMAE-WFSYQJDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	108
Rotat_Bonds	17
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.53
logP	6.8078
PSA	162.46
MR	220.265
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.71836
PM7_Total_Energy_ev	-10009.92421
PM7_Electronic_Energy_ev	-132024.55927
PM7_Dipole_Debye	8.22454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-1.514
PM7_COSMO_Area_square_ang	593.61
PM7_COSMO_Volue_cubic_ang	971.3
PM7_Electron_Affinity_ev	1.514
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	3.6795885837372104
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]oxyethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCCOCCOCCOc3cc(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)cccc2OCCOCCOCCOc1cc(ccc1Cl)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C43H44ClFN4O9/c1-25(26-5-7-27(8-6-26)30-15-16-46-34-12-9-28(45)23-32(30)34)40(51)47-29-10-11-33(44)37(24-29)58-22-20-56-18-17-55-19-21-57-36-4-2-3-31-39(36)43(54)49(42(31)53)35-13-14-38(50)48-41(35)52/h2-4,9-12,15-16,23-27,35H,5-8,13-14,17-22H2,1H3,(H,47,51)(H,48,50,52)/f/h47-48H
InChI_3D	1S/C43H44ClFN4O9/c1-25(26-5-7-27(8-6-26)30-15-16-46-34-12-9-28(45)23-32(30)34)40(51)47-29-10-11-33(44)37(24-29)58-22-20-56-18-17-55-19-21-57-36-4-2-3-31-39(36)43(54)49(42(31)53)35-13-14-38(50)48-41(35)52/h2-4,9-12,15-16,23-27,35H,5-8,13-14,17-22H2,1H3,(H,47,51)(H,48,50,52)/t25-,26-,27-,35+/m0/s1
AuxInfo	1/1/N:36,1,2,5,31,32,29,30,6,4,7,3,28,27,8,11,41,42,39,40,37,38,9,10,43,35,33,20,17,15,13,12,21,16,34,18,19,24,14,26,25,22,23,58,57,44,47,45,46,50,52,51,48,49,55,56,53,54/E:(5,6)(7,8)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;;;;d8;s9;s2;d13;s8d12;s3s12;s4d10;d5s14;s10;s6d9;s7d19;s13;s14;;;;s24;s27;;;s29;s30;s15s29s30;s25s28;s31s32;;;;s37;s38;;s41;s26s35s36;s11d16;s24s25;s22s23s34;s17s26;d22;d23;d24;d25;d26;s18s37;s19s38;s39s41;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;/rC:17.8823,-2.1736,0;18.8879,-2.1728,0;.8707,1.5185,0;6.844,-7.3127,0;17.375,-3.0421,0;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;9.3688,-4.7286,0;15.3687,-4.762,0;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;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;17.3686,-4.7731,0;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;6.5897,-7.7432,0;16.875,-3.0403,0;-.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;9.3715,-4.2286,0;9.366,-5.2286,0;15.3715,-4.262,0;15.3659,-5.2619,0;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;
Duplicates	CHEMBL5198437_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198437_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198437_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198437_s0.sdf