CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197617_s0 (2540495)

Formula C₄₉H₅₈FN₅O₁₁

MW 912.02

InChIKey NLCAQIURDNQZIQ-KPBOYRJQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 66

Number_Rings 7

Number_Bonds 130

Rotat_Bonds 26

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 16

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 4.8

logP 6.3103

PSA 192.95

MR 250.166

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -397.89716

PM7_Total_Energy_ev -11445.21482

PM7_Electronic_Energy_ev -153223.76447

PM7_Dipole_Debye 3.89922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 753.81

PM7_COSMO_Volue_cubic_ang 1157.84

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 7.262

PM7_Global_Hardness_ev 3.631

PM7_Global_Softness_ev 0.27540622418066646

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -0.90775

PM7_Electrophilicity_ev 3.3740705039933903

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

SMILES c1cc2c(c(c1)NCCOCCOCCOCCOCCOCCOc3ccc(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(NCCOCCOCCOCCOCCOCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C49H58FN5O11/c1-32(33-5-7-34(8-6-33)38-17-18-51-41-14-9-35(50)31-40(38)41)46(57)53-36-10-12-37(13-11-36)66-30-29-65-28-27-64-26-25-63-24-23-62-22-21-61-20-19-52-42-4-2-3-39-45(42)49(60)55(48(39)59)43-15-16-44(56)54-47(43)58/h2-4,9-14,17-18,31-34,43,52H,5-8,15-16,19-30H2,1H3,(H,53,57)(H,54,56,58)/f/h53-54H

InChI_3D 1S/C49H58FN5O11/c1-32(33-5-7-34(8-6-33)38-17-18-51-41-14-9-35(50)31-40(38)41)46(57)53-36-10-12-37(13-11-36)66-30-29-65-28-27-64-26-25-63-24-23-62-22-21-61-20-19-52-42-4-2-3-39-45(42)49(60)55(48(39)59)43-15-16-44(56)54-47(43)58/h2-4,9-14,17-18,31-34,43,52H,5-8,15-16,19-30H2,1H3,(H,53,57)(H,54,56,58)/t32-,33-,34-,43-/m0/s1

AuxInfo 1/1/N:36,1,2,4,31,32,29,30,9,5,6,7,8,3,28,27,10,12,37,38,41,42,45,46,48,47,44,43,40,39,11,49,35,33,21,18,20,16,14,13,17,19,34,24,15,26,25,22,23,66,50,54,53,51,52,57,59,58,55,56,61,63,65,64,62,60/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;;d10;s11;s2;d14;s10d13;s3s13;s5d6;d4s15;s7d8;s9d11;s14;s15;;;;s24;s27;;;s29;s30;s16s29s30;s25s28;s31s32;;;s37;;s39;;s41;;s43;;s45;;s47;s26s35s36;s12d17;s24s25;s22s23s34;s18s26;s19s37;d22;d23;d24;d25;d26;s20s39;s38s41;s40s43;s42s45;s44s47;s46s48;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;s47;s48;s48;s49;s51;s53;s54;/rC:20.7418,-21.2835,0;21.2428,-22.1555,0;.8707,1.5185,0;19.736,-21.2755,0;6.844,-7.3127,0;6.8588,-5.5777,0;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;20.728,-23.0195,0;19.7209,-23.0115,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;19.2312,-22.1396,0;8.3643,-6.4581,0;;21.0314,-23.9797,0;19.402,-23.9668,0;21.4757,-27.8608,0;19.8489,-27.2577,0;4.8614,-5.5622,0;21.8251,-26.9183,0;21.1846,-26.1502,0;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;20.1983,-26.3152,0;3.8763,-3.8038,0;3.8529,-6.5537,0;17.7386,-21.2608,0;17.246,-20.3906,0;9.8568,-7.3368,0;10.3495,-8.2071,0;16.2608,-18.6501,0;15.7682,-17.7798,0;11.3347,-9.9476,0;11.8273,-10.8178,0;14.783,-16.0393,0;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;20.4858,-28.0353,0;20.2121,-24.5652,0;5.354,-6.4324,0;18.2313,-22.1311,0;21.9799,-24.2963,0;18.4485,-24.2682,0;22.1161,-28.6288,0;18.8625,-27.4226,0;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;20.9939,-20.8518,0;21.7427,-22.1595,0;.8707,2.0185,0;19.4888,-20.8409,0;6.5897,-7.7432,0;6.6119,-5.143,0;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;22.148,-26.5365,0;22.2568,-27.1704,0;21.0169,-25.6792,0;21.6189,-25.9024,0;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;19.7065,-26.2249,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;17.3035,-21.5071,0;18.1738,-21.0145,0;17.6812,-20.1442,0;16.8109,-20.6369,0;10.292,-7.0905,0;9.4217,-7.5831,0;9.9143,-8.4534,0;10.7846,-7.9608,0;15.8257,-18.8964,0;16.6959,-18.4038,0;16.2033,-17.5335,0;15.3331,-18.0261,0;11.7698,-9.7013,0;10.8996,-10.1939,0;11.3922,-11.0641,0;12.2624,-10.5715,0;14.3478,-16.2856,0;15.2181,-15.793,0;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;20.312,-28.5041,0;5.1003,-6.8633,0;17.9776,-22.5619,0;

Duplicates CHEMBL5197617_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197617_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197617_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197617_s0.sdf

Formula	C₄₉H₅₈FN₅O₁₁
MW	912.02
InChIKey	NLCAQIURDNQZIQ-KPBOYRJQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	66
Number_Rings	7
Number_Bonds	130
Rotat_Bonds	26
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	16
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	4.8
logP	6.3103
PSA	192.95
MR	250.166
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-397.89716
PM7_Total_Energy_ev	-11445.21482
PM7_Electronic_Energy_ev	-153223.76447
PM7_Dipole_Debye	3.89922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	753.81
PM7_COSMO_Volue_cubic_ang	1157.84
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	7.262
PM7_Global_Hardness_ev	3.631
PM7_Global_Softness_ev	0.27540622418066646
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-0.90775
PM7_Electrophilicity_ev	3.3740705039933903
OPENEYE_Name	(2~{S})-~{N}-[4-[2-[2-[2-[2-[2-[2-[[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)NCCOCCOCCOCCOCCOCCOc3ccc(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(NCCOCCOCCOCCOCCOCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C49H58FN5O11/c1-32(33-5-7-34(8-6-33)38-17-18-51-41-14-9-35(50)31-40(38)41)46(57)53-36-10-12-37(13-11-36)66-30-29-65-28-27-64-26-25-63-24-23-62-22-21-61-20-19-52-42-4-2-3-39-45(42)49(60)55(48(39)59)43-15-16-44(56)54-47(43)58/h2-4,9-14,17-18,31-34,43,52H,5-8,15-16,19-30H2,1H3,(H,53,57)(H,54,56,58)/f/h53-54H
InChI_3D	1S/C49H58FN5O11/c1-32(33-5-7-34(8-6-33)38-17-18-51-41-14-9-35(50)31-40(38)41)46(57)53-36-10-12-37(13-11-36)66-30-29-65-28-27-64-26-25-63-24-23-62-22-21-61-20-19-52-42-4-2-3-39-45(42)49(60)55(48(39)59)43-15-16-44(56)54-47(43)58/h2-4,9-14,17-18,31-34,43,52H,5-8,15-16,19-30H2,1H3,(H,53,57)(H,54,56,58)/t32-,33-,34-,43-/m0/s1
AuxInfo	1/1/N:36,1,2,4,31,32,29,30,9,5,6,7,8,3,28,27,10,12,37,38,41,42,45,46,48,47,44,43,40,39,11,49,35,33,21,18,20,16,14,13,17,19,34,24,15,26,25,22,23,66,50,54,53,51,52,57,59,58,55,56,61,63,65,64,62,60/E:(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;;d10;s11;s2;d14;s10d13;s3s13;s5d6;d4s15;s7d8;s9d11;s14;s15;;;;s24;s27;;;s29;s30;s16s29s30;s25s28;s31s32;;;s37;;s39;;s41;;s43;;s45;;s47;s26s35s36;s12d17;s24s25;s22s23s34;s18s26;s19s37;d22;d23;d24;d25;d26;s20s39;s38s41;s40s43;s42s45;s44s47;s46s48;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;s47;s48;s48;s49;s51;s53;s54;/rC:20.7418,-21.2835,0;21.2428,-22.1555,0;.8707,1.5185,0;19.736,-21.2755,0;6.844,-7.3127,0;6.8588,-5.5777,0;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;20.728,-23.0195,0;19.7209,-23.0115,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;19.2312,-22.1396,0;8.3643,-6.4581,0;;21.0314,-23.9797,0;19.402,-23.9668,0;21.4757,-27.8608,0;19.8489,-27.2577,0;4.8614,-5.5622,0;21.8251,-26.9183,0;21.1846,-26.1502,0;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;20.1983,-26.3152,0;3.8763,-3.8038,0;3.8529,-6.5537,0;17.7386,-21.2608,0;17.246,-20.3906,0;9.8568,-7.3368,0;10.3495,-8.2071,0;16.2608,-18.6501,0;15.7682,-17.7798,0;11.3347,-9.9476,0;11.8273,-10.8178,0;14.783,-16.0393,0;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;20.4858,-28.0353,0;20.2121,-24.5652,0;5.354,-6.4324,0;18.2313,-22.1311,0;21.9799,-24.2963,0;18.4485,-24.2682,0;22.1161,-28.6288,0;18.8625,-27.4226,0;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;20.9939,-20.8518,0;21.7427,-22.1595,0;.8707,2.0185,0;19.4888,-20.8409,0;6.5897,-7.7432,0;6.6119,-5.143,0;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;22.148,-26.5365,0;22.2568,-27.1704,0;21.0169,-25.6792,0;21.6189,-25.9024,0;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;19.7065,-26.2249,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;17.3035,-21.5071,0;18.1738,-21.0145,0;17.6812,-20.1442,0;16.8109,-20.6369,0;10.292,-7.0905,0;9.4217,-7.5831,0;9.9143,-8.4534,0;10.7846,-7.9608,0;15.8257,-18.8964,0;16.6959,-18.4038,0;16.2033,-17.5335,0;15.3331,-18.0261,0;11.7698,-9.7013,0;10.8996,-10.1939,0;11.3922,-11.0641,0;12.2624,-10.5715,0;14.3478,-16.2856,0;15.2181,-15.793,0;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;20.312,-28.5041,0;5.1003,-6.8633,0;17.9776,-22.5619,0;
Duplicates	CHEMBL5197617_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197617_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197617_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197617_s0.sdf