CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192407_s0_p0 (2534783)

Formula C₄₇H₅₂FN₅O₈

MW 833.96

InChIKey XKQROHSSHCVURZ-UFPPRFCCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 61

Number_Rings 8

Number_Bonds 120

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 5.77

logP 6.9302

PSA 156.47

MR 238.095

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.9742

PM7_Total_Energy_ev -10233.90491

PM7_Electronic_Energy_ev -133245.10212

PM7_Dipole_Debye 4.85228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -1.479

PM7_COSMO_Area_square_ang 697.76

PM7_COSMO_Volue_cubic_ang 1004.74

PM7_Electron_Affinity_ev 1.479

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 6.815

PM7_Global_Hardness_ev 3.4075

PM7_Global_Softness_ev 0.293470286133529

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -0.851875

PM7_Electrophilicity_ev 3.5037244680851063

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

SMILES c1cc2c(c(c1)OCCOCCCN3CCC(CC3)Oc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)C(=O)N(C2=O)C8C(=O)NC(=O)CC8

Canonical_SMILES O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(OCCOCCCN1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2

InChI 1/C47H52FN5O8/c1-29(30-6-8-31(9-7-30)36-18-21-49-39-15-10-32(48)28-38(36)39)44(55)50-33-11-13-34(14-12-33)61-35-19-23-52(24-20-35)22-3-25-59-26-27-60-41-5-2-4-37-43(41)47(58)53(46(37)57)40-16-17-42(54)51-45(40)56/h2,4-5,10-15,18,21,28-31,35,40H,3,6-9,16-17,19-20,22-27H2,1H3,(H,50,55)(H,51,54,56)/f/h50-51H

InChI_3D 1S/C47H52FN5O8/c1-29(30-6-8-31(9-7-30)36-18-21-49-39-15-10-32(48)28-38(36)39)44(55)50-33-11-13-34(14-12-33)61-35-19-23-52(24-20-35)22-3-25-59-26-27-60-41-5-2-4-37-43(41)47(58)53(46(37)57)40-16-17-42(54)51-45(40)56/h2,4-5,10-15,18,21,28-31,35,40H,3,6-9,16-17,19-20,22-27H2,1H3,(H,50,55)(H,51,54,56)/t29-,30-,31-,40+/m0/s1

AuxInfo 1/1/N:41,1,42,2,6,31,32,29,30,9,4,5,7,8,3,28,27,10,33,34,12,43,35,36,44,46,45,11,47,39,37,21,18,19,40,16,14,13,17,38,20,24,15,26,25,22,23,61,48,52,49,51,50,55,57,56,53,54,60,59,58/E:(6,7)(8,9)(11,12)(13,14)(19,20)(23,24)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;s24;s27;;;s29;s30;;;s33;s34;s16s29s30;s25s28;s31s32;s33s34;;;s42;s42;;s45;s26s39s41;s12d17;s24s25;s22s23s38;s35s36s43;s18s26;d22;d23;d24;d25;d26;s19s40;s20s45;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;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s52;/rC:20.0443,-8.8897,0;20.9883,-9.2366,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;19.2681,-9.5293,0;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;21.1483,-10.2295,0;20.3711,-10.8699,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;19.4358,-10.5159,0;;21.9974,-10.7709,0;20.7399,-11.8071,0;24.8299,-13.4611,0;23.1954,-14.0432,0;4.8614,-5.5622,0;24.4926,-12.5142,0;23.5085,-12.3365,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;10.3878,-8.9764,0;10.9966,-7.3518,0;11.329,-9.3292,0;11.9379,-7.7045,0;2.5941,-2.2553,0;22.8582,-13.0963,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;13.9817,-9.3968,0;13.0453,-9.0459,0;14.9181,-9.7477,0;17.7273,-10.8004,0;16.7909,-10.4495,0;3.8614,-5.5537,0;2.6125,1.5125,0;24.183,-14.2304,0;21.7452,-11.7458,0;12.1089,-8.695,0;5.354,-6.4324,0;22.9279,-10.4046,0;20.2024,-12.6503,0;25.814,-13.6386,0;22.5451,-14.8029,0;5.3687,-4.7005,0;9.3642,-6.4666,0;18.6637,-11.1514,0;15.8545,-10.0986,0;-.8653,-.5013,0;19.9604,-8.3968,0;21.3741,-8.9186,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;18.7995,-9.3548,0;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;24.4951,-12.0142,0;24.9855,-12.4303,0;23.0775,-12.0831,0;23.6823,-11.8677,0;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;9.8878,-8.9707,0;10.2958,-9.4679,0;11.2503,-6.9209,0;10.616,-7.0275,0;11.0741,-9.7593,0;11.7077,-9.6557,0;12.4379,-7.7073,0;12.0284,-7.2127,0;2.1024,-2.1648,0;22.4232,-13.3428,0;4.3683,-3.8928,0;9.7547,-8.1556,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;13.8062,-9.865,0;14.1571,-8.9286,0;13.2207,-8.5777,0;12.8698,-9.5141,0;14.7426,-10.2159,0;15.0935,-9.2795,0;17.5519,-11.2686,0;17.9028,-10.3322,0;16.9664,-9.9813,0;16.6155,-10.9177,0;3.3614,-5.5494,0;24.3507,-14.7014,0;5.1003,-6.8633,0;

Duplicates CHEMBL5192407_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192407_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192407_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192407_s0_p0.sdf

Formula	C₄₇H₅₂FN₅O₈
MW	833.96
InChIKey	XKQROHSSHCVURZ-UFPPRFCCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	61
Number_Rings	8
Number_Bonds	120
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	5.77
logP	6.9302
PSA	156.47
MR	238.095
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.9742
PM7_Total_Energy_ev	-10233.90491
PM7_Electronic_Energy_ev	-133245.10212
PM7_Dipole_Debye	4.85228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-1.479
PM7_COSMO_Area_square_ang	697.76
PM7_COSMO_Volue_cubic_ang	1004.74
PM7_Electron_Affinity_ev	1.479
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	6.815
PM7_Global_Hardness_ev	3.4075
PM7_Global_Softness_ev	0.293470286133529
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-0.851875
PM7_Electrophilicity_ev	3.5037244680851063
OPENEYE_Name	(2~{S})-~{N}-[4-[[1-[3-[2-[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]oxyethoxy]propyl]-4-piperidyl]oxy]phenyl]-2-[4-(6-fluoro-4-quinolyl)cyclohexyl]propanamide
SMILES	c1cc2c(c(c1)OCCOCCCN3CCC(CC3)Oc4ccc(cc4)NC(=O)C(C5CCC(CC5)c6ccnc7c6cc(cc7)F)C)C(=O)N(C2=O)C8C(=O)NC(=O)CC8
Canonical_SMILES	O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(OCCOCCCN1CC[C@H](CC1)Oc1ccc(cc1)NC(=O)[C@H]([C@@H]1CC[C@H](CC1)c1ccnc3c1cc(F)cc3)C)ccc2
InChI	1/C47H52FN5O8/c1-29(30-6-8-31(9-7-30)36-18-21-49-39-15-10-32(48)28-38(36)39)44(55)50-33-11-13-34(14-12-33)61-35-19-23-52(24-20-35)22-3-25-59-26-27-60-41-5-2-4-37-43(41)47(58)53(46(37)57)40-16-17-42(54)51-45(40)56/h2,4-5,10-15,18,21,28-31,35,40H,3,6-9,16-17,19-20,22-27H2,1H3,(H,50,55)(H,51,54,56)/f/h50-51H
InChI_3D	1S/C47H52FN5O8/c1-29(30-6-8-31(9-7-30)36-18-21-49-39-15-10-32(48)28-38(36)39)44(55)50-33-11-13-34(14-12-33)61-35-19-23-52(24-20-35)22-3-25-59-26-27-60-41-5-2-4-37-43(41)47(58)53(46(37)57)40-16-17-42(54)51-45(40)56/h2,4-5,10-15,18,21,28-31,35,40H,3,6-9,16-17,19-20,22-27H2,1H3,(H,50,55)(H,51,54,56)/t29-,30-,31-,40+/m0/s1
AuxInfo	1/1/N:41,1,42,2,6,31,32,29,30,9,4,5,7,8,3,28,27,10,33,34,12,43,35,36,44,46,45,11,47,39,37,21,18,19,40,16,14,13,17,38,20,24,15,26,25,22,23,61,48,52,49,51,50,55,57,56,53,54,60,59,58/E:(6,7)(8,9)(11,12)(13,14)(19,20)(23,24)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d4;s5;d3;;;d10;s11;s2;d14;s10d13;s3s13;s4d5;s7d8;d6s15;s9d11;s14;s15;;;;s24;s27;;;s29;s30;;;s33;s34;s16s29s30;s25s28;s31s32;s33s34;;;s42;s42;;s45;s26s39s41;s12d17;s24s25;s22s23s38;s35s36s43;s18s26;d22;d23;d24;d25;d26;s19s40;s20s45;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;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s49;s52;/rC:20.0443,-8.8897,0;20.9883,-9.2366,0;.8707,1.5185,0;6.844,-7.3127,0;6.8588,-5.5777,0;19.2681,-9.5293,0;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;21.1483,-10.2295,0;20.3711,-10.8699,0;2.6039,-.5053,0;1.7414,1.0089,0;6.3539,-6.441,0;8.3643,-6.4581,0;19.4358,-10.5159,0;;21.9974,-10.7709,0;20.7399,-11.8071,0;24.8299,-13.4611,0;23.1954,-14.0432,0;4.8614,-5.5622,0;24.4926,-12.5142,0;23.5085,-12.3365,0;2.2433,-3.1917,0;3.5796,-2.0852,0;2.8843,-3.966,0;4.2207,-2.8594,0;10.3878,-8.9764,0;10.9966,-7.3518,0;11.329,-9.3292,0;11.9379,-7.7045,0;2.5941,-2.2553,0;22.8582,-13.0963,0;3.8763,-3.8038,0;10.2263,-7.9895,0;3.8529,-6.5537,0;13.9817,-9.3968,0;13.0453,-9.0459,0;14.9181,-9.7477,0;17.7273,-10.8004,0;16.7909,-10.4495,0;3.8614,-5.5537,0;2.6125,1.5125,0;24.183,-14.2304,0;21.7452,-11.7458,0;12.1089,-8.695,0;5.354,-6.4324,0;22.9279,-10.4046,0;20.2024,-12.6503,0;25.814,-13.6386,0;22.5451,-14.8029,0;5.3687,-4.7005,0;9.3642,-6.4666,0;18.6637,-11.1514,0;15.8545,-10.0986,0;-.8653,-.5013,0;19.9604,-8.3968,0;21.3741,-8.9186,0;.8707,2.0185,0;6.5897,-7.7432,0;6.6119,-5.143,0;18.7995,-9.3548,0;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;24.4951,-12.0142,0;24.9855,-12.4303,0;23.0775,-12.0831,0;23.6823,-11.8677,0;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;9.8878,-8.9707,0;10.2958,-9.4679,0;11.2503,-6.9209,0;10.616,-7.0275,0;11.0741,-9.7593,0;11.7077,-9.6557,0;12.4379,-7.7073,0;12.0284,-7.2127,0;2.1024,-2.1648,0;22.4232,-13.3428,0;4.3683,-3.8928,0;9.7547,-8.1556,0;4.3529,-6.5579,0;3.3529,-6.5494,0;3.8486,-7.0536,0;13.8062,-9.865,0;14.1571,-8.9286,0;13.2207,-8.5777,0;12.8698,-9.5141,0;14.7426,-10.2159,0;15.0935,-9.2795,0;17.5519,-11.2686,0;17.9028,-10.3322,0;16.9664,-9.9813,0;16.6155,-10.9177,0;3.3614,-5.5494,0;24.3507,-14.7014,0;5.1003,-6.8633,0;
Duplicates	CHEMBL5192407_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192407_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192407_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192407_s0_p0.sdf