CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198946_s0 (2541899)

Formula C₄₉H₅₆FN₅O₈

MW 862.01

InChIKey HTKDHIAPPUBALF-KEZXQFGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 63

Number_Rings 7

Number_Bonds 125

Rotat_Bonds 22

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 7.83

logP 8.7491

PSA 173.1

MR 244.929

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.96447

PM7_Total_Energy_ev -10534.80421

PM7_Electronic_Energy_ev -143544.52836

PM7_Dipole_Debye 5.78321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -1.564

PM7_COSMO_Area_square_ang 723.76

PM7_COSMO_Volue_cubic_ang 1097.74

PM7_Electron_Affinity_ev 1.564

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 6.712

PM7_Global_Hardness_ev 3.356

PM7_Global_Softness_ev 0.29797377830750893

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -0.839

PM7_Electrophilicity_ev 3.606436233611442

OPENEYE_Name (2~{S})-~{N}-[4-[10-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]decoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide

SMILES c1cc2c(c(c1)OCC(=O)NCCCCCCCCCCOc3ccc(cc3)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)C(=O)N(C2=O)C7C(=O)NC(=O)CC7

Canonical_SMILES O=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCCCCCCCCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C49H56FN5O8/c1-31(32-13-15-33(16-14-32)37-25-27-51-40-22-17-34(50)29-39(37)40)46(58)53-35-18-20-36(21-19-35)62-28-9-7-5-3-2-4-6-8-26-52-44(57)30-63-42-12-10-11-38-45(42)49(61)55(48(38)60)41-23-24-43(56)54-47(41)59/h10-12,17-22,25,27,29,31-33,41H,2-9,13-16,23-24,26,28,30H2,1H3,(H,52,57)(H,53,58)(H,54,56,59)/f/h52-54H

InChI_3D 1S/C49H56FN5O8/c1-31(32-13-15-33(16-14-32)37-25-27-51-40-22-17-34(50)29-39(37)40)46(58)53-35-18-20-36(21-19-35)62-28-9-7-5-3-2-4-6-8-26-52-44(57)30-63-42-12-10-11-38-45(42)49(61)55(48(38)60)41-23-24-43(56)54-47(41)59/h10-12,17-22,25,27,29,31-33,41H,2-9,13-16,23-24,26,28,30H2,1H3,(H,52,57)(H,53,58)(H,54,56,59)/t31-,32-,33-,41-/m0/s1

AuxInfo 1/1/N:37,39,40,41,42,43,44,45,46,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,47,12,48,11,38,49,36,34,21,18,19,16,14,13,17,35,20,24,26,15,27,25,22,23,63,50,54,53,51,52,57,59,60,58,55,56,62,61/E:(13,14)(15,16)(18,19)(20,21)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;s16s30s31;s25s29;s32s33;;s26;;s39;s39;s40;s41;s42;s43;s44;s45;s46;s27s36s37;s12d17;s24s25;s22s23s35;s18s27;s26s47;d22;d23;d24;d25;d26;d27;s20s38;s19s48;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;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:17.7714,-17.794,0;18.2723,-18.666,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;16.7656,-17.786,0;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;17.7576,-19.53,0;16.7505,-19.522,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;16.2608,-18.6501,0;;18.0609,-20.4902,0;16.4316,-20.4773,0;18.5052,-24.3713,0;16.8784,-23.7682,0;14.2756,-16.901,0;4.8614,-5.5622,0;18.8547,-23.4288,0;18.2142,-22.6607,0;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;17.2279,-22.8257,0;3.8763,-3.8038,0;3.8529,-6.5537,0;14.7682,-17.7713,0;12.3199,-11.6881,0;11.8273,-10.8178,0;12.8125,-12.5583,0;11.3347,-9.9476,0;13.3051,-13.4286,0;10.8421,-9.0773,0;13.7977,-14.2988,0;10.3495,-8.2071,0;14.2904,-15.1691,0;9.8568,-7.3368,0;3.8614,-5.5537,0;2.6125,1.5125,0;17.5154,-24.5458,0;17.2417,-21.0757,0;5.354,-6.4324,0;14.783,-16.0393,0;19.0095,-20.8068,0;15.4781,-20.7787,0;19.1457,-25.1393,0;15.8921,-23.9331,0;13.2757,-16.8925,0;5.3687,-4.7005,0;15.2608,-18.6415,0;9.3642,-6.4666,0;-.8653,-.5013,0;18.0235,-17.3623,0;18.7723,-18.67,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;16.5184,-17.3514,0;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;19.1776,-23.047,0;19.2864,-23.6809,0;18.0464,-22.1897,0;18.6484,-22.4129,0;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;16.7361,-22.7354,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;14.3331,-18.0176,0;15.2034,-17.525,0;11.8848,-11.9344,0;12.755,-11.4418,0;12.2624,-10.5715,0;11.3922,-11.0641,0;12.3774,-12.8046,0;13.2476,-12.312,0;11.7698,-9.7013,0;10.8996,-10.1939,0;12.87,-13.6749,0;13.7403,-13.1823,0;11.2772,-8.831,0;10.4069,-9.3236,0;13.3626,-14.5451,0;14.2329,-14.0525,0;10.7846,-7.9608,0;9.9143,-8.4534,0;13.8552,-15.4154,0;14.7255,-14.9228,0;10.292,-7.0905,0;9.4217,-7.5831,0;3.3614,-5.5494,0;17.3416,-25.0146,0;5.1003,-6.8633,0;15.283,-16.0436,0;

Duplicates CHEMBL5198946_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198946_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198946_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198946_s0.sdf

Formula	C₄₉H₅₆FN₅O₈
MW	862.01
InChIKey	HTKDHIAPPUBALF-KEZXQFGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	63
Number_Rings	7
Number_Bonds	125
Rotat_Bonds	22
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	7.83
logP	8.7491
PSA	173.1
MR	244.929
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.96447
PM7_Total_Energy_ev	-10534.80421
PM7_Electronic_Energy_ev	-143544.52836
PM7_Dipole_Debye	5.78321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-1.564
PM7_COSMO_Area_square_ang	723.76
PM7_COSMO_Volue_cubic_ang	1097.74
PM7_Electron_Affinity_ev	1.564
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	6.712
PM7_Global_Hardness_ev	3.356
PM7_Global_Softness_ev	0.29797377830750893
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-0.839
PM7_Electrophilicity_ev	3.606436233611442
OPENEYE_Name	(2~{S})-~{N}-[4-[10-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]decoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCC(=O)NCCCCCCCCCCOc3ccc(cc3)NC(=O)C(C4CCC(CC4)c5ccnc6c5cc(cc6)F)C)C(=O)N(C2=O)C7C(=O)NC(=O)CC7
Canonical_SMILES	O=C(COc1cccc2c1C(=O)N(C2=O)[C@H]1CCC(=O)NC1=O)NCCCCCCCCCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C49H56FN5O8/c1-31(32-13-15-33(16-14-32)37-25-27-51-40-22-17-34(50)29-39(37)40)46(58)53-35-18-20-36(21-19-35)62-28-9-7-5-3-2-4-6-8-26-52-44(57)30-63-42-12-10-11-38-45(42)49(61)55(48(38)60)41-23-24-43(56)54-47(41)59/h10-12,17-22,25,27,29,31-33,41H,2-9,13-16,23-24,26,28,30H2,1H3,(H,52,57)(H,53,58)(H,54,56,59)/f/h52-54H
InChI_3D	1S/C49H56FN5O8/c1-31(32-13-15-33(16-14-32)37-25-27-51-40-22-17-34(50)29-39(37)40)46(58)53-35-18-20-36(21-19-35)62-28-9-7-5-3-2-4-6-8-26-52-44(57)30-63-42-12-10-11-38-45(42)49(61)55(48(38)60)41-23-24-43(56)54-47(41)59/h10-12,17-22,25,27,29,31-33,41H,2-9,13-16,23-24,26,28,30H2,1H3,(H,52,57)(H,53,58)(H,54,56,59)/t31-,32-,33-,41-/m0/s1
AuxInfo	1/1/N:37,39,40,41,42,43,44,45,46,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,47,12,48,11,38,49,36,34,21,18,19,16,14,13,17,35,20,24,26,15,27,25,22,23,63,50,54,53,51,52,57,59,60,58,55,56,62,61/E:(13,14)(15,16)(18,19)(20,21)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;;s24;s28;;;s30;s31;s16s30s31;s25s29;s32s33;;s26;;s39;s39;s40;s41;s42;s43;s44;s45;s46;s27s36s37;s12d17;s24s25;s22s23s35;s18s27;s26s47;d22;d23;d24;d25;d26;d27;s20s38;s19s48;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;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:17.7714,-17.794,0;18.2723,-18.666,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;16.7656,-17.786,0;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;17.7576,-19.53,0;16.7505,-19.522,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;16.2608,-18.6501,0;;18.0609,-20.4902,0;16.4316,-20.4773,0;18.5052,-24.3713,0;16.8784,-23.7682,0;14.2756,-16.901,0;4.8614,-5.5622,0;18.8547,-23.4288,0;18.2142,-22.6607,0;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;17.2279,-22.8257,0;3.8763,-3.8038,0;3.8529,-6.5537,0;14.7682,-17.7713,0;12.3199,-11.6881,0;11.8273,-10.8178,0;12.8125,-12.5583,0;11.3347,-9.9476,0;13.3051,-13.4286,0;10.8421,-9.0773,0;13.7977,-14.2988,0;10.3495,-8.2071,0;14.2904,-15.1691,0;9.8568,-7.3368,0;3.8614,-5.5537,0;2.6125,1.5125,0;17.5154,-24.5458,0;17.2417,-21.0757,0;5.354,-6.4324,0;14.783,-16.0393,0;19.0095,-20.8068,0;15.4781,-20.7787,0;19.1457,-25.1393,0;15.8921,-23.9331,0;13.2757,-16.8925,0;5.3687,-4.7005,0;15.2608,-18.6415,0;9.3642,-6.4666,0;-.8653,-.5013,0;18.0235,-17.3623,0;18.7723,-18.67,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;16.5184,-17.3514,0;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;19.1776,-23.047,0;19.2864,-23.6809,0;18.0464,-22.1897,0;18.6484,-22.4129,0;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;16.7361,-22.7354,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;14.3331,-18.0176,0;15.2034,-17.525,0;11.8848,-11.9344,0;12.755,-11.4418,0;12.2624,-10.5715,0;11.3922,-11.0641,0;12.3774,-12.8046,0;13.2476,-12.312,0;11.7698,-9.7013,0;10.8996,-10.1939,0;12.87,-13.6749,0;13.7403,-13.1823,0;11.2772,-8.831,0;10.4069,-9.3236,0;13.3626,-14.5451,0;14.2329,-14.0525,0;10.7846,-7.9608,0;9.9143,-8.4534,0;13.8552,-15.4154,0;14.7255,-14.9228,0;10.292,-7.0905,0;9.4217,-7.5831,0;3.3614,-5.5494,0;17.3416,-25.0146,0;5.1003,-6.8633,0;15.283,-16.0436,0;
Duplicates	CHEMBL5198946_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198946_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198946_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198946_s0.sdf