CompChem-Database: details for selected entry

ChEBI185321_s0 (99957)

FormulaC46H81NO10P
MW839.12
InChIKeyUANIKJWRSQDMPC-HTDXDMNQNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms139
Number_Heavy_Atoms58
Number_Rings2
Number_Bonds140
Rotat_Bonds37
Unbranched_Chain8
Chiral_Centers1
ONatoms11
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP11.4
logP11.3328
PSA144.45
MR236.18
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-456.55829
PM7_Total_Energy_ev-10057.50535
PM7_Electronic_Energy_ev-146627.08919
PM7_Dipole_Debye26.80267
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.758
PM7_LUMO_Energy_ev-3.84
PM7_COSMO_Area_square_ang708.56
PM7_COSMO_Volue_cubic_ang1184.5
PM7_Electron_Affinity_ev3.84
PM7_Ionization_Energy_ev9.758
PM7_Energy_Gap_ev5.918
PM7_Global_Hardness_ev2.959
PM7_Global_Softness_ev0.33795201081446435
PM7_Chemical_Potential_ev-6.799
PM7_Electronigativity_ev6.799
PM7_Back_Donation_Energy_ev-0.73975
PM7_Electrophilicity_ev7.8111525853328825
OPENEYE_Name2-[[(2~{S})-3-[9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoyloxy]-2-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium
SMILESc1(c(c(oc1CCC)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCC[N+](C)(C)C)C)C
Canonical_SMILESCCCCCc1oc(c(c1C)C)CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C46H80NO10P/c1-10-12-21-27-42-38(5)39(6)44(57-42)29-23-17-13-15-19-24-30-45(48)52-34-40(35-54-58(50,51)53-33-32-47(7,8)9)55-46(49)31-25-20-16-14-18-22-28-43-37(4)36(3)41(56-43)26-11-2/h40H,10-35H2,1-9H3/p+1/fC46H81NO10P/h50H/q+1
InChI_3D1S/C46H80NO10P/c1-10-12-21-27-42-38(5)39(6)44(57-42)29-23-17-13-15-19-24-30-45(48)52-34-40(35-54-58(50,51)53-33-32-47(7,8)9)55-46(49)31-25-20-16-14-18-22-28-43-37(4)36(3)41(56-43)26-11-2/h40H,10-35H2,1-9H3/p+1/t40-/m0/s1
AuxInfo1/1/N:16,15,11,12,13,14,17,18,19,27,26,33,39,38,40,41,35,34,36,37,28,29,30,31,32,20,22,21,23,24,25,42,43,44,45,1,2,3,4,46,5,7,6,8,9,10,47,48,49,50,53,54,56,57,55,51,52,58/E:(7,8,9)(50,51)/F:16,15,11,12,13,14,17,18,19,27,26,33,39,38,40,41,35,34,36,37,28,29,30,31,32,20,22,21,23,24,25,42,43,44,45,1,2,3,4,46,5,7,6,8,9,10,47,48,49,53,50,54,56,57,55,51,52,58/E:(7,8,9)/CRV:47+1,51-1/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s1;s2;s3;s4;;;;;;s5;s6;s7;s8;s9;s10;s15s20;s16;s22;s21;s23;s24;s25;s27s28;s29;s30;s31;s32;s34;s35;s36s39;s37s38;;s42;;;s44s45;s17s18s19s42;d9;d10;;s5s6;s7s8;;s9s44;s10s46;s43;s45;d50s53s56s57;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;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;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s53;/rC:;1.0015,0,0;-2.7298,-6.4761,0;-2.1434,-7.288,0;-.3065,.9518,0;1.3133,.9518,0;-3.6809,-6.785,0;-2.7324,-8.0981,0;3.8995,-9.1064,0;4.7263,-6.3524,0;-.5888,-.8082,0;1.5883,-.8097,0;-2.4194,-5.5255,0;-1.1434,-7.2896,0;-3.1601,1.8777,0;-7.7165,-3.833,0;7.3278,-1.8327,0;8.587,-2.4765,0;6.684,-3.0919,0;-1.2577,1.2604,0;2.2648,1.2595,0;-4.488,-6.1946,0;-2.4248,-9.0495,0;2.9481,-9.4141,0;4.4186,-5.4009,0;-2.2089,1.5691,0;-6.9094,-4.4234,0;-5.2951,-5.6042,0;2.5725,.308,0;-2.1171,-10.001,0;1.9966,-9.7218,0;4.1109,-4.4494,0;-6.1022,-5.0138,0;2.8802,-.6435,0;-1.8094,-10.9525,0;1.0451,-10.0295,0;3.8032,-3.498,0;3.1878,-1.595,0;-.8579,-10.6448,0;.0936,-10.3372,0;3.4955,-2.5465,0;7.9432,-3.7357,0;8.2509,-4.6872,0;5.0603,-7.8209,0;6.9633,-7.2055,0;6.0118,-7.5132,0;7.6355,-2.7842,0;4.6417,-9.7766,0;4.0561,-7.0946,0;9.8178,-6.2825,0;.5008,1.5426,0;-3.6871,-7.7853,0;9.174,-7.5416,0;4.1088,-8.1286,0;5.7041,-6.5617,0;8.5586,-5.6387,0;7.9148,-6.8978,0;8.8663,-6.5901,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.9441,-5.6807,0;-2.8947,-5.3703,0;-2.2642,-5.0502,0;-1.1442,-7.7896,0;-1.1426,-6.7896,0;-.6434,-7.2904,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;-8.0117,-4.2366,0;-7.4213,-3.4295,0;-8.12,-3.5378,0;7.8036,-1.6789,0;6.8521,-1.9865,0;7.174,-1.357,0;8.4332,-2.0008,0;8.7409,-2.9523,0;9.0628,-2.3227,0;6.8379,-3.5676,0;6.5302,-2.6161,0;6.2083,-3.2457,0;-1.412,.7848,0;-1.1034,1.736,0;2.7405,1.4133,0;2.1109,1.7352,0;-4.1928,-5.791,0;-4.7832,-6.5981,0;-1.949,-8.8957,0;-2.9005,-9.2034,0;3.1019,-9.8898,0;2.7942,-8.9384,0;3.9428,-5.5548,0;4.8943,-5.2471,0;-2.0546,2.0446,0;-2.3632,1.0935,0;-6.6142,-4.0199,0;-7.2045,-4.827,0;-4.9999,-5.2006,0;-5.5903,-6.0077,0;2.0967,.1542,0;3.0482,.4618,0;-1.6413,-9.8472,0;-2.5928,-10.1549,0;2.1504,-10.1975,0;1.8427,-9.246,0;3.6351,-4.6033,0;4.5866,-4.2956,0;-5.807,-4.6102,0;-6.3974,-5.4174,0;2.4044,-.7973,0;3.3559,-.4897,0;-2.2851,-11.1064,0;-1.6555,-11.4283,0;1.1989,-10.5052,0;.8912,-9.5537,0;3.3275,-3.6518,0;4.279,-3.3441,0;2.7121,-1.7488,0;3.6636,-1.4411,0;-1.0117,-10.1691,0;-.7041,-11.1206,0;.2474,-10.8129,0;-.0603,-9.8614,0;3.0198,-2.7003,0;3.9713,-2.3926,0;7.4675,-3.8895,0;8.419,-3.5818,0;8.7266,-4.5333,0;7.7752,-4.841,0;4.9065,-7.3451,0;5.2142,-8.2966,0;6.8094,-6.7298,0;7.1171,-7.6813,0;6.1656,-7.9889,0;9.6629,-7.6463,0;
DuplicatesChEBI185321_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185321_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185321_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185321_s0.sdf