CompChem-Database: details for selected entry

CHEMBL5199859_m2_s0_p7 (2542856)

FormulaC35H80F6N14O6P2
MW969.05
InChIKeyRCJJZMDVLDLGKR-GIUJASMANA-T
Entry_Date2023-10-01
Net_Charge6
Number_Atoms143
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds142
Rotat_Bonds44
Unbranched_Chain9
Chiral_Centers0
ONatoms20
HB_Donor10
HB_Acceptor2
OpenEye_HB_Donors22
OpenEye_HB_Acceptors2
Lipinski_HB_Donors14
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP0.68
logP6.9575
PSA355.84
MR240.965
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol605.50227
PM7_Total_Energy_ev-12853.11125
PM7_Electronic_Energy_ev-142559.22631
PM7_Dipole_Debye24.68457
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-18.511
PM7_LUMO_Energy_ev0
PM7_COSMO_Area_square_ang945.54
PM7_COSMO_Volue_cubic_ang1153.12
PM7_Electron_Affinity_ev0.223
PM7_Ionization_Energy_ev-7.813
PM7_Energy_Gap_ev7.813
PM7_Global_Hardness_ev3.9065
PM7_Global_Softness_ev0.2559836170485089
PM7_Chemical_Potential_ev-4.6585
PM7_Electronigativity_ev4.6585
PM7_Back_Donation_Energy_ev-0.976625
PM7_Electrophilicity_ev2.7776298796877
OPENEYE_Namebis[3-[[amino(azaniumylidene)methyl]amino]propyl]-[2-[7-[2-[bis[3-[[amino(azaniumylidene)methyl]amino]propyl]ammonio]ethyl-(4,4,4-trifluorobutoxy)phosphoryl]oxyheptoxy-(4,4,4-trifluorobutoxy)phosphoryl]ethyl]ammonium
SMILESC(=[NH2+])(N)NCCC[NH+](CCCNC(=[NH2+])N)CCP(=O)(OCCCCCCCOP(=O)(CC[NH+](CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)OCCCC(F)(F)F)OCCCC(F)(F)F
Canonical_SMILESNC(=[NH2])NCCC[NH+](CC[P@](=O)(OCCCC(F)(F)F)OCCCCCCCO[P@@](=O)(CC[NH+](CCCNC(=[NH2])N)CCCNC(=[NH2])N)OCCCC(F)(F)F)CCCNC(=[NH2])N
InChI1/C35H74F6N14O6P2/c36-34(37,38)12-6-26-60-62(56,28-22-54(18-8-14-50-30(42)43)19-9-15-51-31(44)45)58-24-4-2-1-3-5-25-59-63(57,61-27-7-13-35(39,40)41)29-23-55(20-10-16-52-32(46)47)21-11-17-53-33(48)49/h1-29H2,(H4,42,43,50)(H4,44,45,51)(H4,46,47,52)(H4,48,49,53)/p+6/fC35H80F6N14O6P2/h50-55H,42-49H2/q+6
InChI_3D1S/C35H78F6N14O6P2/c36-34(37,38)12-6-26-60-62(56,28-22-54(18-8-14-50-30(42)43)19-9-15-51-31(44)45)58-24-4-2-1-3-5-25-59-63(57,61-27-7-13-35(39,40)41)29-23-55(20-10-16-52-32(46)47)21-11-17-53-33(48)49/h50-53H,1-29,42-49H2/p+2/t62-,63+
AuxInfo1/1/N:5,6,7,8,9,10,11,14,15,16,17,12,13,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,1,2,3,4,34,35,56,57,58,59,60,61,36,40,37,41,38,42,39,43,44,45,46,47,48,49,50,51,52,53,54,55,62,63/E:(2,3)(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(18,19,20,21)(22,23)(24,25)(26,27)(28,29)(30,31,32,33)(34,35)(36,37,38,39,40,41)(42,43,44,45,46,47,48,49)(50,51,52,53)(54,55)(56,57)(58,59)(60,61)(62,63)/gE:(1,2,3,4)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+NNNNNNNNN+N+OOOOOOFFFFFFPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;;;s10;s11;;;;;s14;s15;s16;s17;s14;s15;s16;s17;;;s8;s9;s10;s11;s26;s27;s12;s13;d1;d2;d3;d4;s1;s2;s3;s4;s1s18;s2s19;s3s20;s4s21;s22s23s26;s24s25s27;;;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s32d50s52s54;s33d51s53s55;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s36;s37;s38;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s36;s37;s38;s39;s48;s49;/rC:;-3.634,5.366,0;-10,1.732,0;-13.634,5.366,0;-9.5,-2.134,0;-8.5,-2.134,0;-10.5,-2.134,0;-7.5,-2.134,0;-11.5,-2.134,0;-4.5,-5.134,0;-14.5,-5.134,0;-4.5,-6.134,0;-14.5,-6.134,0;-2.5,.866,0;-4.5,2.866,0;-12.5,.866,0;-14.5,2.866,0;-1.5,.866,0;-4.5,3.866,0;-11.5,.866,0;-14.5,3.866,0;-3.5,.866,0;-4.5,1.866,0;-13.5,.866,0;-14.5,1.866,0;-4.5,-.134,0;-14.5,-.134,0;-6.5,-2.134,0;-12.5,-2.134,0;-4.5,-4.134,0;-14.5,-4.134,0;-4.5,-1.134,0;-14.5,-1.134,0;-4.5,-7.134,0;-14.5,-7.134,0;1,0,0;-2.7679,4.866,0;-9,1.732,0;-12.7679,4.866,0;-.5,-.866,0;-3.634,6.366,0;-10.5,2.5981,0;-13.634,6.366,0;-.5,.866,0;-4.5,4.866,0;-10.5,.866,0;-14.5,4.866,0;-4.5,.866,0;-14.5,.866,0;-3.5,-2.134,0;-15.5,-2.134,0;-5.5,-2.134,0;-13.5,-2.134,0;-4.5,-3.134,0;-14.5,-3.134,0;-3.5,-7.134,0;-5.5,-7.134,0;-4.5,-8.134,0;-15.5,-7.134,0;-13.5,-7.134,0;-14.5,-8.134,0;-4.5,-2.134,0;-14.5,-2.134,0;-9.5,-2.634,0;-9.5,-1.634,0;-8.5,-1.634,0;-8.5,-2.634,0;-10.5,-2.634,0;-10.5,-1.634,0;-7.5,-1.634,0;-7.5,-2.634,0;-11.5,-2.634,0;-11.5,-1.634,0;-5,-5.134,0;-4,-5.134,0;-14,-5.134,0;-15,-5.134,0;-4,-6.134,0;-5,-6.134,0;-15,-6.134,0;-14,-6.134,0;-2.5,1.366,0;-2.5,.366,0;-5,2.866,0;-4,2.866,0;-12.5,1.366,0;-12.5,.366,0;-15,2.866,0;-14,2.866,0;-1.5,.366,0;-1.5,1.366,0;-4,3.866,0;-5,3.866,0;-11.5,1.366,0;-11.5,.366,0;-14,3.866,0;-15,3.866,0;-3.5,1.366,0;-3.5,.366,0;-5,1.866,0;-4,1.866,0;-13.5,1.366,0;-13.5,.366,0;-15,1.866,0;-14,1.866,0;-4,-.134,0;-5,-.134,0;-14,-.134,0;-15,-.134,0;-6.5,-1.634,0;-6.5,-2.634,0;-12.5,-2.634,0;-12.5,-1.634,0;-5,-4.134,0;-4,-4.134,0;-14,-4.134,0;-15,-4.134,0;-4,-1.134,0;-5,-1.134,0;-15,-1.134,0;-14,-1.134,0;1.25,.433,0;-2.7679,4.366,0;-8.75,1.299,0;-12.7679,4.366,0;-.25,-1.299,0;-1,-.866,0;-3.201,6.616,0;-4.067,6.616,0;-10.25,3.0311,0;-11,2.5981,0;-13.201,6.616,0;-14.067,6.616,0;-.25,1.299,0;-4.933,5.116,0;-10.25,.433,0;-14.933,5.116,0;1.25,-.433,0;-2.3349,5.116,0;-8.75,2.1651,0;-12.3349,5.116,0;-5,.866,0;-15,.866,0;
DuplicatesCHEMBL5199859_m2_s0_p7;CHEMBL5222582_s0_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199859_m2_s0_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199859_m2_s0_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199859_m2_s0_p7.sdf