CompChem-Database: details for selected entry

CHEMBL5192060_m2 (2534422)

FormulaC50H61F3O4P
MW814
InChIKeyNMWCOTNWNZDROJ-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge1
Number_Atoms119
Number_Heavy_Atoms58
Number_Rings9
Number_Bonds127
Rotat_Bonds10
Unbranched_Chain4
Chiral_Centers11
ONatoms4
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors4
Lipinski_Violations2
XLogP30
XLogP12.68
logP10.8465
PSA58.35
MR229.718
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-172.37306
PM7_Total_Energy_ev-9714.22176
PM7_Electronic_Energy_ev-122814.8134
PM7_Dipole_Debye23.66807
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.889
PM7_LUMO_Energy_ev-3.902
PM7_COSMO_Area_square_ang701.62
PM7_COSMO_Volue_cubic_ang1010.39
PM7_Electron_Affinity_ev3.902
PM7_Ionization_Energy_ev10.889
PM7_Energy_Gap_ev6.987
PM7_Global_Hardness_ev3.4935
PM7_Global_Softness_ev0.2862458852154
PM7_Chemical_Potential_ev-7.3955
PM7_Electronigativity_ev7.3955
PM7_Back_Donation_Energy_ev-0.873375
PM7_Electrophilicity_ev7.827883247459567
OPENEYE_Nametris(4-fluorophenyl)-[5-oxo-5-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-pentyl]phosphonium
SMILESc1cc(ccc1F)[P+](c2ccc(cc2)F)(c3ccc(cc3)F)CCCCC(=O)OC4CC5=CCC6C(C5(CC4)C)CCC7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C
Canonical_SMILESC[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)CCCCP(c1ccc(cc1)F)(c1ccc(cc1)F)c1ccc(cc1)F)C
InChI1/C50H61F3O4P/c1-32-22-27-50(55-31-32)33(2)47-45(57-50)30-44-42-21-8-34-29-38(23-25-48(34,3)43(42)24-26-49(44,47)4)56-46(54)7-5-6-28-58(39-15-9-35(51)10-16-39,40-17-11-36(52)12-18-40)41-19-13-37(53)14-20-41/h8-20,32-33,38,42-45,47H,5-7,21-31H2,1-4H3/q+1
InChI_3D1S/C50H62F3O4P/c1-32-22-27-50(55-31-32)33(2)47-45(57-50)30-44-42-21-8-34-29-38(23-25-48(34,3)43(42)24-26-49(44,47)4)56-46(54)7-5-6-28-58(39-15-9-35(51)10-16-39,40-17-11-36(52)12-18-40)41-19-13-37(53)14-20-41/h8-20,32-33,38,42-45,47,58H,5-7,21-31H2,1-4H3/t32-,33+,38+,42-,43+,44+,45+,47+,48+,49+,50-/m1/s1
AuxInfo1/0/N:43,44,45,46,48,49,47,19,1,2,3,4,5,6,7,8,9,10,11,12,22,25,26,24,27,28,29,50,23,30,31,36,37,20,13,14,15,39,16,17,18,32,33,34,38,21,35,40,41,42,55,56,57,51,52,54,53,58/E:(9,10,11,12,13,14)(15,16,17,18,19,20)(35,36,37)(39,40,41)(51,52,53)/CRV:58+1/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;d19;;s19;s20;;;;s26;s24;s25;;;s22;s24s32;s30s32;;s25s31;s35;s30s35;s23s26;s20s27s33;s28s34s35;s29s37;s36;s37;s40;s41;s21;s47;s48;s49;d21;s31s42;s38s42;s21s39;s13;s14;s15;s16s17s18s50;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;/rC:-12.2963,-14.123,0;-13.9237,-13.5212,0;-8.6172,-11.0796,0;-9.2189,-12.707,0;-15.3397,-10.4438,0;-14.738,-8.8165,0;-11.9477,-13.1801,0;-13.5751,-12.5784,0;-9.56,-10.731,0;-10.1617,-12.3583,0;-14.3968,-10.7924,0;-13.7951,-9.1651,0;-13.2825,-14.2887,0;-8.4514,-12.0658,0;-15.5054,-9.4576,0;-12.5853,-12.4031,0;-10.337,-11.3686,0;-13.6198,-10.1548,0;-6.0452,-4.7792,0;-6.9114,-4.2723,0;-10.2444,-6.072,0;-5.1676,-4.2826,0;-7.7865,-4.7675,0;-6.0259,-1.751,0;-.004,-1.0047,0;-8.6467,-3.2544,0;-7.7764,-2.7522,0;-5.1399,-1.2564,0;-.8706,-1.5038,0;-3.3293,-3.112,0;-.8702,.5038,0;-5.1627,-3.278,0;-6.0335,-2.761,0;-4.2854,-2.7842,0;-3.3028,-1.4767,0;;-2.6929,-.6723,0;-2.7262,-2.3054,0;-8.6518,-4.262,0;-6.9055,-3.2632,0;-4.2692,-1.7735,0;-1.7408,-1,0;.602,1.6432,0;-4.1912,.2319,0;-7.7747,-3.7576,0;-3.4698,-2.3742,0;-10.5912,-7.01,0;-10.938,-7.9479,0;-11.2848,-8.8858,0;-11.6316,-9.8238,0;-10.8833,-5.3027,0;-1.7445,.0029,0;-1.76,-2.013,0;-9.2587,-5.9034,0;-13.6293,-15.2267,0;-7.5135,-12.4126,0;-16.4434,-9.1108,0;-11.9784,-10.7617,0;-11.9775,-14.5081,0;-14.4164,-13.6063,0;-8.232,-10.7608,0;-9.1338,-13.1997,0;-15.7248,-10.7627,0;-14.823,-8.3237,0;-11.4546,-13.0973,0;-13.8956,-12.1947,0;-9.6428,-10.2379,0;-10.5454,-12.6789,0;-14.314,-11.2855,0;-13.4114,-8.8445,0;-6.0488,-5.2792,0;-4.6747,-4.1988,0;-5.0001,-4.7537,0;-7.468,-5.1529,0;-8.1103,-5.1485,0;-6.5191,-1.833,0;-6.1912,-1.2791,0;.4887,-.9194,0;.1661,-1.4749,0;-9.1394,-3.3395,0;-8.8168,-2.7842,0;-8.0968,-2.3684,0;-7.4532,-2.3707,0;-5.456,-.869,0;-4.8135,-.8776,0;-.5496,-1.8872,0;-1.1924,-1.8865,0;-2.9,-3.3683,0;-3.5396,-3.5656,0;-1.1906,.8877,0;-.5481,.8862,0;-5.5978,-3.5243,0;-5.598,-2.5153,0;-4.715,-2.5284,0;-3.0007,-1.0783,0;.4921,-.0883,0;-2.4812,-.2193,0;-2.4392,-2.7148,0;-9.1438,-4.1727,0;.1325,1.8152,0;1.0715,1.4712,0;.774,2.1127,0;-4.4495,-.1962,0;-3.9329,.66,0;-4.6193,.4903,0;-7.5275,-4.1922,0;-8.2093,-4.0048,0;-8.0219,-3.323,0;-3.1694,-1.9745,0;-3.7701,-2.774,0;-3.07,-2.6746,0;-11.0602,-6.8366,0;-10.1222,-7.1834,0;-11.407,-7.7745,0;-10.469,-8.1213,0;-11.7538,-8.7124,0;-10.8158,-9.0592,0;-12.1006,-9.6504,0;-11.1626,-9.9972,0;
DuplicatesCHEMBL5192060_m2;CHEMBL5222462
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192060_m2.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192060_m2.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192060_m2.sdf