CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198815_s0 (2541751)

Formula C₄₇H₅₃FN₄O₁₁

MW 868.96

InChIKey RHSZZZKZAPOBLR-UFPPRFCCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 63

Number_Rings 7

Number_Bonds 122

Rotat_Bonds 23

Unbranched_Chain 16

Chiral_Centers 2

ONatoms 15

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.85

logP 6.1876

PSA 180.92

MR 236.653

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.81291

PM7_Total_Energy_ev -10945.66329

PM7_Electronic_Energy_ev -138708.26468

PM7_Dipole_Debye 11.66395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 758.97

PM7_COSMO_Volue_cubic_ang 1058.09

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 3.340292231771183

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

SMILES c1cc2c(c(c1)OCCOCCOCCOCCOCCOc3ccc(cc3)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(OCCOCCOCCOCCOCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C47H53FN4O11/c1-30(31-5-7-32(8-6-31)36-17-18-49-39-14-9-33(48)29-38(36)39)44(54)50-34-10-12-35(13-11-34)62-27-25-60-23-21-58-19-20-59-22-24-61-26-28-63-41-4-2-3-37-43(41)47(57)52(46(37)56)40-15-16-42(53)51-45(40)55/h2-4,9-14,17-18,29-32,40H,5-8,15-16,19-28H2,1H3,(H,50,54)(H,51,53,55)/f/h50-51H

InChI_3D 1S/C47H53FN4O11/c1-30(31-5-7-32(8-6-31)36-17-18-49-39-14-9-33(48)29-38(36)39)44(54)50-34-10-12-35(13-11-34)62-27-25-60-23-21-58-19-20-59-22-24-61-26-28-63-41-4-2-3-37-43(41)47(57)52(46(37)56)40-15-16-42(53)51-45(40)55/h2-4,9-14,17-18,29-32,40H,5-8,15-16,19-28H2,1H3,(H,50,54)(H,51,53,55)/t30-,31-,32-,40+/m0/s1

AuxInfo 1/1/N:36,1,2,6,31,32,29,30,9,4,5,7,8,3,28,27,10,12,45,46,43,44,41,42,39,40,37,38,11,47,35,33,21,18,19,16,14,13,17,34,20,24,15,26,25,22,23,63,48,51,49,50,54,56,55,52,53,61,62,59,60,57,58/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;s24;s27;;;s29;s30;s16s29s30;s25s28;s31s32;;;;s37;s38;;;s41;s42;;s45;s26s35s36;s12d17;s24s25;s22s23s34;s18s26;d22;d23;d24;d25;d26;s19s37;s20s38;s39s41;s40s42;s43s45;s44s46;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s46;s47;s49;s51;/rC:19.2639,-18.6728,0;19.7649,-19.5448,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;18.2582,-18.6648,0;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;19.2501,-20.4087,0;18.2431,-20.4007,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;17.7534,-19.5288,0;;19.5535,-21.369,0;17.9242,-21.356,0;19.9978,-25.25,0;18.371,-24.6469,0;4.8614,-5.5622,0;20.3472,-24.3075,0;19.7068,-23.5395,0;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;18.7204,-23.7044,0;3.8763,-3.8038,0;3.8529,-6.5537,0;9.8568,-7.3368,0;16.2608,-18.6501,0;10.3495,-8.2071,0;15.7682,-17.7798,0;11.3347,-9.9476,0;14.783,-16.0393,0;11.8273,-10.8178,0;14.2904,-15.1691,0;12.8125,-12.5583,0;13.3051,-13.4286,0;3.8614,-5.5537,0;2.6125,1.5125,0;19.0079,-25.4245,0;18.7342,-21.9545,0;5.354,-6.4324,0;20.5021,-21.6856,0;16.9707,-21.6574,0;20.6383,-26.018,0;17.3847,-24.8118,0;5.3687,-4.7005,0;9.3642,-6.4666,0;16.7534,-19.5203,0;10.8421,-9.0773,0;15.2756,-16.9096,0;12.3199,-11.6881,0;13.7977,-14.2988,0;-.8653,-.5013,0;19.5161,-18.241,0;20.2649,-19.5488,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;18.011,-18.2302,0;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;20.6702,-23.9258,0;20.779,-24.5597,0;19.539,-23.0685,0;20.141,-23.2917,0;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;18.2286,-23.6142,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;10.292,-7.0905,0;9.4217,-7.5831,0;15.8257,-18.8964,0;16.6959,-18.4038,0;9.9143,-8.4534,0;10.7846,-7.9608,0;16.2033,-17.5335,0;15.3331,-18.0261,0;11.7698,-9.7013,0;10.8996,-10.1939,0;14.3478,-16.2856,0;15.2181,-15.793,0;11.3922,-11.0641,0;12.2624,-10.5715,0;14.7255,-14.9228,0;13.8552,-15.4154,0;13.2476,-12.312,0;12.3774,-12.8046,0;12.87,-13.6749,0;13.7403,-13.1823,0;3.3614,-5.5494,0;18.8341,-25.8934,0;5.1003,-6.8633,0;

Duplicates CHEMBL5198815_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198815_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198815_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198815_s0.sdf

Formula	C₄₇H₅₃FN₄O₁₁
MW	868.96
InChIKey	RHSZZZKZAPOBLR-UFPPRFCCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	63
Number_Rings	7
Number_Bonds	122
Rotat_Bonds	23
Unbranched_Chain	16
Chiral_Centers	2
ONatoms	15
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.85
logP	6.1876
PSA	180.92
MR	236.653
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.81291
PM7_Total_Energy_ev	-10945.66329
PM7_Electronic_Energy_ev	-138708.26468
PM7_Dipole_Debye	11.66395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	758.97
PM7_COSMO_Volue_cubic_ang	1058.09
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	3.340292231771183
OPENEYE_Name	(2~{S})-~{N}-[4-[2-[2-[2-[2-[2-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCCOCCOCCOCCOCCOc3ccc(cc3)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(OCCOCCOCCOCCOCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C47H53FN4O11/c1-30(31-5-7-32(8-6-31)36-17-18-49-39-14-9-33(48)29-38(36)39)44(54)50-34-10-12-35(13-11-34)62-27-25-60-23-21-58-19-20-59-22-24-61-26-28-63-41-4-2-3-37-43(41)47(57)52(46(37)56)40-15-16-42(53)51-45(40)55/h2-4,9-14,17-18,29-32,40H,5-8,15-16,19-28H2,1H3,(H,50,54)(H,51,53,55)/f/h50-51H
InChI_3D	1S/C47H53FN4O11/c1-30(31-5-7-32(8-6-31)36-17-18-49-39-14-9-33(48)29-38(36)39)44(54)50-34-10-12-35(13-11-34)62-27-25-60-23-21-58-19-20-59-22-24-61-26-28-63-41-4-2-3-37-43(41)47(57)52(46(37)56)40-15-16-42(53)51-45(40)55/h2-4,9-14,17-18,29-32,40H,5-8,15-16,19-28H2,1H3,(H,50,54)(H,51,53,55)/t30-,31-,32-,40+/m0/s1
AuxInfo	1/1/N:36,1,2,6,31,32,29,30,9,4,5,7,8,3,28,27,10,12,45,46,43,44,41,42,39,40,37,38,11,47,35,33,21,18,19,16,14,13,17,34,20,24,15,26,25,22,23,63,48,51,49,50,54,56,55,52,53,61,62,59,60,57,58/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;s24;s27;;;s29;s30;s16s29s30;s25s28;s31s32;;;;s37;s38;;;s41;s42;;s45;s26s35s36;s12d17;s24s25;s22s23s34;s18s26;d22;d23;d24;d25;d26;s19s37;s20s38;s39s41;s40s42;s43s45;s44s46;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s46;s47;s49;s51;/rC:19.2639,-18.6728,0;19.7649,-19.5448,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;18.2582,-18.6648,0;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;19.2501,-20.4087,0;18.2431,-20.4007,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;17.7534,-19.5288,0;;19.5535,-21.369,0;17.9242,-21.356,0;19.9978,-25.25,0;18.371,-24.6469,0;4.8614,-5.5622,0;20.3472,-24.3075,0;19.7068,-23.5395,0;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;18.7204,-23.7044,0;3.8763,-3.8038,0;3.8529,-6.5537,0;9.8568,-7.3368,0;16.2608,-18.6501,0;10.3495,-8.2071,0;15.7682,-17.7798,0;11.3347,-9.9476,0;14.783,-16.0393,0;11.8273,-10.8178,0;14.2904,-15.1691,0;12.8125,-12.5583,0;13.3051,-13.4286,0;3.8614,-5.5537,0;2.6125,1.5125,0;19.0079,-25.4245,0;18.7342,-21.9545,0;5.354,-6.4324,0;20.5021,-21.6856,0;16.9707,-21.6574,0;20.6383,-26.018,0;17.3847,-24.8118,0;5.3687,-4.7005,0;9.3642,-6.4666,0;16.7534,-19.5203,0;10.8421,-9.0773,0;15.2756,-16.9096,0;12.3199,-11.6881,0;13.7977,-14.2988,0;-.8653,-.5013,0;19.5161,-18.241,0;20.2649,-19.5488,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;18.011,-18.2302,0;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;20.6702,-23.9258,0;20.779,-24.5597,0;19.539,-23.0685,0;20.141,-23.2917,0;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;18.2286,-23.6142,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;10.292,-7.0905,0;9.4217,-7.5831,0;15.8257,-18.8964,0;16.6959,-18.4038,0;9.9143,-8.4534,0;10.7846,-7.9608,0;16.2033,-17.5335,0;15.3331,-18.0261,0;11.7698,-9.7013,0;10.8996,-10.1939,0;14.3478,-16.2856,0;15.2181,-15.793,0;11.3922,-11.0641,0;12.2624,-10.5715,0;14.7255,-14.9228,0;13.8552,-15.4154,0;13.2476,-12.312,0;12.3774,-12.8046,0;12.87,-13.6749,0;13.7403,-13.1823,0;3.3614,-5.5494,0;18.8341,-25.8934,0;5.1003,-6.8633,0;
Duplicates	CHEMBL5198815_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198815_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198815_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198815_s0.sdf