CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194374_s0 (2536986)

Formula C₄₆H₅₀FN₅O₈

MW 819.93

InChIKey PCUCUKFFFLIDGP-YHCNAXBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 60

Number_Rings 7

Number_Bonds 116

Rotat_Bonds 19

Unbranched_Chain 9

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 6.35

logP 7.5788

PSA 173.1

MR 230.508

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.07706

PM7_Total_Energy_ev -10084.62827

PM7_Electronic_Energy_ev -125315.66255

PM7_Dipole_Debye 9.39098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 752.29

PM7_COSMO_Volue_cubic_ang 989.71

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 6.843

PM7_Global_Hardness_ev 3.4215

PM7_Global_Softness_ev 0.29226947245360224

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -0.855375

PM7_Electrophilicity_ev 3.4893880242583664

OPENEYE_Name (2~{S})-~{N}-[4-[7-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide

SMILES c1cc2c(c(c1)OCC(=O)NCCCCCCCOc3ccc(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)NCCCCCCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C

InChI 1/C46H50FN5O8/c1-28(29-10-12-30(13-11-29)34-22-24-48-37-19-14-31(47)26-36(34)37)43(55)50-32-15-17-33(18-16-32)59-25-6-4-2-3-5-23-49-41(54)27-60-39-9-7-8-35-42(39)46(58)52(45(35)57)38-20-21-40(53)51-44(38)56/h7-9,14-19,22,24,26,28-30,38H,2-6,10-13,20-21,23,25,27H2,1H3,(H,49,54)(H,50,55)(H,51,53,56)/f/h49-51H

InChI_3D 1S/C46H50FN5O8/c1-28(29-10-12-30(13-11-29)34-22-24-48-37-19-14-31(47)26-36(34)37)43(55)50-32-15-17-33(18-16-32)59-25-6-4-2-3-5-23-49-41(54)27-60-39-9-7-8-35-42(39)46(58)52(45(35)57)38-20-21-40(53)51-44(38)56/h7-9,14-19,22,24,26,28-30,38H,2-6,10-13,20-21,23,25,27H2,1H3,(H,49,54)(H,50,55)(H,51,53,56)/t28-,29-,30-,38-/m0/s1

AuxInfo 1/1/N:37,39,40,41,42,43,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,44,12,45,11,38,46,36,34,21,18,19,16,14,13,17,35,20,24,26,15,27,25,22,23,60,47,51,50,48,49,54,56,57,55,52,53,59,58/E:(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s36s37;s12d17;s24s25;s22s23s35;s18s27;s26s44;d22;d23;d24;d25;d26;d27;s20s38;s19s45;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;s48;s50;s51;/rC:16.2935,-15.1833,0;16.7945,-16.0553,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;15.2878,-15.1753,0;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;16.2797,-16.9192,0;15.2727,-16.9112,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;14.783,-16.0393,0;;16.5831,-17.8795,0;14.9538,-17.8665,0;17.0274,-21.7605,0;15.4006,-21.1574,0;12.7978,-14.2903,0;4.8614,-5.5622,0;17.3768,-20.818,0;16.7364,-20.05,0;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;15.75,-20.2149,0;3.8763,-3.8038,0;3.8529,-6.5537,0;13.2904,-15.1606,0;11.3347,-9.9476,0;11.8273,-10.8178,0;10.8421,-9.0773,0;12.3199,-11.6881,0;10.3495,-8.2071,0;12.8125,-12.5583,0;9.8568,-7.3368,0;3.8614,-5.5537,0;2.6125,1.5125,0;16.0375,-21.935,0;15.7638,-18.465,0;5.354,-6.4324,0;13.3051,-13.4286,0;17.5317,-18.1961,0;14.0003,-18.1679,0;17.6679,-22.5285,0;14.4143,-21.3223,0;11.7978,-14.2818,0;5.3687,-4.7005,0;13.783,-16.0308,0;9.3642,-6.4666,0;-.8653,-.5013,0;16.5457,-14.7515,0;17.2945,-16.0593,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;15.0406,-14.7407,0;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;17.6998,-20.4363,0;17.8086,-21.0702,0;16.5686,-19.579,0;17.1706,-19.8022,0;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;15.2582,-20.1247,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;12.8553,-15.4069,0;13.7255,-14.9142,0;11.7698,-9.7013,0;10.8996,-10.1939,0;11.3922,-11.0641,0;12.2624,-10.5715,0;11.2772,-8.831,0;10.4069,-9.3236,0;11.8848,-11.9344,0;12.755,-11.4418,0;10.7846,-7.9608,0;9.9143,-8.4534,0;12.3774,-12.8046,0;13.2476,-12.312,0;10.292,-7.0905,0;9.4217,-7.5831,0;3.3614,-5.5494,0;15.8637,-22.4039,0;5.1003,-6.8633,0;13.8051,-13.4328,0;

Duplicates CHEMBL5194374_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194374_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194374_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194374_s0.sdf

Formula	C₄₆H₅₀FN₅O₈
MW	819.93
InChIKey	PCUCUKFFFLIDGP-YHCNAXBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	60
Number_Rings	7
Number_Bonds	116
Rotat_Bonds	19
Unbranched_Chain	9
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	6.35
logP	7.5788
PSA	173.1
MR	230.508
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.07706
PM7_Total_Energy_ev	-10084.62827
PM7_Electronic_Energy_ev	-125315.66255
PM7_Dipole_Debye	9.39098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	752.29
PM7_COSMO_Volue_cubic_ang	989.71
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	6.843
PM7_Global_Hardness_ev	3.4215
PM7_Global_Softness_ev	0.29226947245360224
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-0.855375
PM7_Electrophilicity_ev	3.4893880242583664
OPENEYE_Name	(2~{S})-~{N}-[4-[7-[[2-[2-[(3~{S})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyacetyl]amino]heptoxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCC(=O)NCCCCCCCOc3ccc(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)NCCCCCCCOc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc2c1cc(F)cc2)C
InChI	1/C46H50FN5O8/c1-28(29-10-12-30(13-11-29)34-22-24-48-37-19-14-31(47)26-36(34)37)43(55)50-32-15-17-33(18-16-32)59-25-6-4-2-3-5-23-49-41(54)27-60-39-9-7-8-35-42(39)46(58)52(45(35)57)38-20-21-40(53)51-44(38)56/h7-9,14-19,22,24,26,28-30,38H,2-6,10-13,20-21,23,25,27H2,1H3,(H,49,54)(H,50,55)(H,51,53,56)/f/h49-51H
InChI_3D	1S/C46H50FN5O8/c1-28(29-10-12-30(13-11-29)34-22-24-48-37-19-14-31(47)26-36(34)37)43(55)50-32-15-17-33(18-16-32)59-25-6-4-2-3-5-23-49-41(54)27-60-39-9-7-8-35-42(39)46(58)52(45(35)57)38-20-21-40(53)51-44(38)56/h7-9,14-19,22,24,26,28-30,38H,2-6,10-13,20-21,23,25,27H2,1H3,(H,49,54)(H,50,55)(H,51,53,56)/t28-,29-,30-,38-/m0/s1
AuxInfo	1/1/N:37,39,40,41,42,43,1,2,6,32,33,30,31,9,4,5,7,8,3,29,28,10,44,12,45,11,38,46,36,34,21,18,19,16,14,13,17,35,20,24,26,15,27,25,22,23,60,47,51,50,48,49,54,56,57,55,52,53,59,58/E:(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27s36s37;s12d17;s24s25;s22s23s35;s18s27;s26s44;d22;d23;d24;d25;d26;d27;s20s38;s19s45;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;s48;s50;s51;/rC:16.2935,-15.1833,0;16.7945,-16.0553,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;15.2878,-15.1753,0;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;16.2797,-16.9192,0;15.2727,-16.9112,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;14.783,-16.0393,0;;16.5831,-17.8795,0;14.9538,-17.8665,0;17.0274,-21.7605,0;15.4006,-21.1574,0;12.7978,-14.2903,0;4.8614,-5.5622,0;17.3768,-20.818,0;16.7364,-20.05,0;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;15.75,-20.2149,0;3.8763,-3.8038,0;3.8529,-6.5537,0;13.2904,-15.1606,0;11.3347,-9.9476,0;11.8273,-10.8178,0;10.8421,-9.0773,0;12.3199,-11.6881,0;10.3495,-8.2071,0;12.8125,-12.5583,0;9.8568,-7.3368,0;3.8614,-5.5537,0;2.6125,1.5125,0;16.0375,-21.935,0;15.7638,-18.465,0;5.354,-6.4324,0;13.3051,-13.4286,0;17.5317,-18.1961,0;14.0003,-18.1679,0;17.6679,-22.5285,0;14.4143,-21.3223,0;11.7978,-14.2818,0;5.3687,-4.7005,0;13.783,-16.0308,0;9.3642,-6.4666,0;-.8653,-.5013,0;16.5457,-14.7515,0;17.2945,-16.0593,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;15.0406,-14.7407,0;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;17.6998,-20.4363,0;17.8086,-21.0702,0;16.5686,-19.579,0;17.1706,-19.8022,0;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;15.2582,-20.1247,0;4.3683,-3.8928,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;12.8553,-15.4069,0;13.7255,-14.9142,0;11.7698,-9.7013,0;10.8996,-10.1939,0;11.3922,-11.0641,0;12.2624,-10.5715,0;11.2772,-8.831,0;10.4069,-9.3236,0;11.8848,-11.9344,0;12.755,-11.4418,0;10.7846,-7.9608,0;9.9143,-8.4534,0;12.3774,-12.8046,0;13.2476,-12.312,0;10.292,-7.0905,0;9.4217,-7.5831,0;3.3614,-5.5494,0;15.8637,-22.4039,0;5.1003,-6.8633,0;13.8051,-13.4328,0;
Duplicates	CHEMBL5194374_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194374_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194374_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194374_s0.sdf