CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199457_s0 (2542420)

Formula C₄₆H₅₀ClFN₄O₇

MW 825.38

InChIKey SAGJSGDXQXEDIX-UFPPRFCCNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 115

Rotat_Bonds 18

Unbranched_Chain 11

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 8.83

logP 9.5053

PSA 144

MR 232.516

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.88138

PM7_Total_Energy_ev -9870.55629

PM7_Electronic_Energy_ev -128377.24632

PM7_Dipole_Debye 4.52721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 665.59

PM7_COSMO_Volue_cubic_ang 997.28

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 3.3258117202889035

OPENEYE_Name (2~{S})-~{N}-[4-chloro-3-[9-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxynonoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide

SMILES c1cc2c(c(c1)OCCCCCCCCCOc3cc(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)c(OCCCCCCCCCOc1cc(ccc1Cl)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C46H50ClFN4O7/c1-28(29-12-14-30(15-13-29)33-22-23-49-37-19-16-31(48)26-35(33)37)43(54)50-32-17-18-36(47)40(27-32)59-25-8-6-4-2-3-5-7-24-58-39-11-9-10-34-42(39)46(57)52(45(34)56)38-20-21-41(53)51-44(38)55/h9-11,16-19,22-23,26-30,38H,2-8,12-15,20-21,24-25H2,1H3,(H,50,54)(H,51,53,55)/f/h50-51H

InChI_3D 1S/C46H50ClFN4O7/c1-28(29-12-14-30(15-13-29)33-22-23-49-37-19-16-31(48)26-35(33)37)43(54)50-32-17-18-36(47)40(27-32)59-25-8-6-4-2-3-5-7-24-58-39-11-9-10-34-42(39)46(57)52(45(34)56)38-20-21-41(53)51-44(38)55/h9-11,16-19,22-23,26-30,38H,2-8,12-15,20-21,24-25H2,1H3,(H,50,54)(H,51,53,55)/t28-,29-,30-,38-/m0/s1

AuxInfo 1/1/N:36,37,38,39,40,41,42,43,1,2,5,31,32,29,30,6,4,7,3,28,27,8,11,44,45,9,10,46,35,33,20,17,15,13,12,21,16,34,18,19,24,14,26,25,22,23,59,58,47,50,48,49,53,55,54,51,52,56,57/E:(12,13)(14,15)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s39;s40;s41;s42;s43;s26s35s36;s11d16;s24s25;s22s23s34;s17s26;d22;d23;d24;d25;d26;s18s44;s19s45;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;s43;s44;s44;s45;s45;s46;s48;s50;/rC:18.8822,-2.1792,0;19.8879,-2.1784,0;.8707,1.5185,0;6.844,-7.3127,0;18.375,-3.0477,0;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;20.3813,-3.0547,0;19.8734,-3.9243,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;18.8734,-3.9154,0;7.864,-5.5863,0;;8.3643,-6.4581,0;21.3652,-3.2692,0;20.5435,-4.6762,0;24.9531,-4.8143,0;23.6206,-5.9256,0;4.8614,-5.5622,0;24.3093,-4.0424,0;23.3244,-4.2159,0;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;22.9768,-5.1536,0;3.8763,-3.8038,0;3.8529,-6.5537,0;13.3687,-4.7508,0;14.3687,-4.7564,0;12.3687,-4.7453,0;15.3687,-4.762,0;11.3687,-4.7397,0;16.3687,-4.7675,0;10.3688,-4.7342,0;17.3686,-4.7731,0;9.3688,-4.7286,0;3.8614,-5.5537,0;2.6125,1.5125,0;24.612,-5.7599,0;21.4656,-4.2711,0;5.354,-6.4324,0;22.1117,-2.6038,0;20.3307,-5.6533,0;25.9379,-4.6407,0;23.273,-6.8632,0;5.3687,-4.7005,0;18.3686,-4.7786,0;8.3688,-4.723,0;-.8653,-.5013,0;9.3642,-6.4666,0;18.6332,-1.7457,0;20.1401,-1.7466,0;.8707,2.0185,0;6.5897,-7.7432,0;17.875,-3.0459,0;-.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;24.1387,-3.5723,0;24.7428,-3.7933,0;22.8323,-4.1272,0;23.3254,-3.7159,0;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;22.6539,-5.5354,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;13.3715,-4.2508,0;13.3659,-5.2508,0;14.3659,-5.2564,0;14.3715,-4.2564,0;12.3715,-4.2453,0;12.3659,-5.2453,0;15.3659,-5.2619,0;15.3715,-4.262,0;11.3715,-4.2397,0;11.366,-5.2397,0;16.3659,-5.2675,0;16.3714,-4.2675,0;10.3715,-4.2342,0;10.366,-5.2342,0;17.3659,-5.2731,0;17.3714,-4.2731,0;9.3715,-4.2286,0;9.366,-5.2286,0;3.3614,-5.5494,0;24.9323,-6.1438,0;5.1003,-6.8633,0;

Duplicates CHEMBL5199457_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199457_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199457_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199457_s0.sdf

Formula	C₄₆H₅₀ClFN₄O₇
MW	825.38
InChIKey	SAGJSGDXQXEDIX-UFPPRFCCNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	115
Rotat_Bonds	18
Unbranched_Chain	11
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	8.83
logP	9.5053
PSA	144
MR	232.516
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.88138
PM7_Total_Energy_ev	-9870.55629
PM7_Electronic_Energy_ev	-128377.24632
PM7_Dipole_Debye	4.52721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	665.59
PM7_COSMO_Volue_cubic_ang	997.28
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	3.3258117202889035
OPENEYE_Name	(2~{S})-~{N}-[4-chloro-3-[9-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxynonoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCCCCCCCCCOc3cc(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)c(OCCCCCCCCCOc1cc(ccc1Cl)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C46H50ClFN4O7/c1-28(29-12-14-30(15-13-29)33-22-23-49-37-19-16-31(48)26-35(33)37)43(54)50-32-17-18-36(47)40(27-32)59-25-8-6-4-2-3-5-7-24-58-39-11-9-10-34-42(39)46(57)52(45(34)56)38-20-21-41(53)51-44(38)55/h9-11,16-19,22-23,26-30,38H,2-8,12-15,20-21,24-25H2,1H3,(H,50,54)(H,51,53,55)/f/h50-51H
InChI_3D	1S/C46H50ClFN4O7/c1-28(29-12-14-30(15-13-29)33-22-23-49-37-19-16-31(48)26-35(33)37)43(54)50-32-17-18-36(47)40(27-32)59-25-8-6-4-2-3-5-7-24-58-39-11-9-10-34-42(39)46(57)52(45(34)56)38-20-21-41(53)51-44(38)55/h9-11,16-19,22-23,26-30,38H,2-8,12-15,20-21,24-25H2,1H3,(H,50,54)(H,51,53,55)/t28-,29-,30-,38-/m0/s1
AuxInfo	1/1/N:36,37,38,39,40,41,42,43,1,2,5,31,32,29,30,6,4,7,3,28,27,8,11,44,45,9,10,46,35,33,20,17,15,13,12,21,16,34,18,19,24,14,26,25,22,23,59,58,47,50,48,49,53,55,54,51,52,56,57/E:(12,13)(14,15)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;s38;s39;s40;s41;s42;s43;s26s35s36;s11d16;s24s25;s22s23s34;s17s26;d22;d23;d24;d25;d26;s18s44;s19s45;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;s43;s44;s44;s45;s45;s46;s48;s50;/rC:18.8822,-2.1792,0;19.8879,-2.1784,0;.8707,1.5185,0;6.844,-7.3127,0;18.375,-3.0477,0;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;20.3813,-3.0547,0;19.8734,-3.9243,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;18.8734,-3.9154,0;7.864,-5.5863,0;;8.3643,-6.4581,0;21.3652,-3.2692,0;20.5435,-4.6762,0;24.9531,-4.8143,0;23.6206,-5.9256,0;4.8614,-5.5622,0;24.3093,-4.0424,0;23.3244,-4.2159,0;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;22.9768,-5.1536,0;3.8763,-3.8038,0;3.8529,-6.5537,0;13.3687,-4.7508,0;14.3687,-4.7564,0;12.3687,-4.7453,0;15.3687,-4.762,0;11.3687,-4.7397,0;16.3687,-4.7675,0;10.3688,-4.7342,0;17.3686,-4.7731,0;9.3688,-4.7286,0;3.8614,-5.5537,0;2.6125,1.5125,0;24.612,-5.7599,0;21.4656,-4.2711,0;5.354,-6.4324,0;22.1117,-2.6038,0;20.3307,-5.6533,0;25.9379,-4.6407,0;23.273,-6.8632,0;5.3687,-4.7005,0;18.3686,-4.7786,0;8.3688,-4.723,0;-.8653,-.5013,0;9.3642,-6.4666,0;18.6332,-1.7457,0;20.1401,-1.7466,0;.8707,2.0185,0;6.5897,-7.7432,0;17.875,-3.0459,0;-.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;24.1387,-3.5723,0;24.7428,-3.7933,0;22.8323,-4.1272,0;23.3254,-3.7159,0;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;22.6539,-5.5354,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;13.3715,-4.2508,0;13.3659,-5.2508,0;14.3659,-5.2564,0;14.3715,-4.2564,0;12.3715,-4.2453,0;12.3659,-5.2453,0;15.3659,-5.2619,0;15.3715,-4.262,0;11.3715,-4.2397,0;11.366,-5.2397,0;16.3659,-5.2675,0;16.3714,-4.2675,0;10.3715,-4.2342,0;10.366,-5.2342,0;17.3659,-5.2731,0;17.3714,-4.2731,0;9.3715,-4.2286,0;9.366,-5.2286,0;3.3614,-5.5494,0;24.9323,-6.1438,0;5.1003,-6.8633,0;
Duplicates	CHEMBL5199457_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199457_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199457_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199457_s0.sdf