CompChem-Database: details for selected entry

ChEBI194567_s0_p7 (107739)

FormulaC48H81NO12P
MW895.14
InChIKeyHEQPZQKSJRRKBZ-WBMNPXGONA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms145
Number_Heavy_Atoms62
Number_Rings2
Number_Bonds146
Rotat_Bonds42
Unbranched_Chain10
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP8.93
logP10.8821
PSA209.39
MR249.156
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-738.14694
PM7_Total_Energy_ev-10903.06322
PM7_Electronic_Energy_ev-144074.45874
PM7_Dipole_Debye39.41873
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.06
PM7_LUMO_Energy_ev1.886
PM7_COSMO_Area_square_ang850.93
PM7_COSMO_Volue_cubic_ang1212.48
PM7_Electron_Affinity_ev-1.886
PM7_Ionization_Energy_ev6.06
PM7_Energy_Gap_ev7.946
PM7_Global_Hardness_ev3.973
PM7_Global_Softness_ev0.2516989680342311
PM7_Chemical_Potential_ev-2.087
PM7_Electronigativity_ev2.087
PM7_Back_Donation_Energy_ev-0.99325
PM7_Electrophilicity_ev0.5481461112509439
OPENEYE_Name(2~{R})-2-azaniumyl-3-[[(2~{S})-2-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]-3-[11-(3,4-dimethyl-5-propyl-2-furyl)undecanoyloxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESc1(c(c(oc1CCC)CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)C)C
Canonical_SMILESCCCCCc1oc(c(c1C)C)CCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCC
InChI1/C48H82NO12P/c1-7-9-22-28-43-38(5)39(6)45(61-43)30-24-19-15-11-13-17-21-26-32-47(51)59-40(34-57-62(54,55)58-35-41(49)48(52)53)33-56-46(50)31-25-20-16-12-10-14-18-23-29-44-37(4)36(3)42(60-44)27-8-2/h40-41H,7-35,49H2,1-6H3,(H,52,53)(H,54,55)/p-1/fC48H81NO12P/h49H/q-1
InChI_3D1S/C48H82NO12P/c1-7-9-22-28-43-38(5)39(6)45(61-43)30-24-19-15-11-13-17-21-26-32-47(51)59-40(34-57-62(54,55)58-35-41(49)48(52)53)33-56-46(50)31-25-20-16-12-10-14-18-23-29-44-37(4)36(3)42(60-44)27-8-2/h40-41H,7-35,49H2,1-6H3,(H,52,53)(H,54,55)/p+1/t40-,41+/m0/s1
AuxInfo1/1/N:17,16,12,13,14,15,25,24,31,40,41,42,43,36,37,38,39,32,33,34,35,26,27,28,29,30,18,20,19,21,22,23,45,46,44,1,2,3,4,48,47,5,7,6,8,9,10,11,49,50,51,52,56,53,57,58,61,60,59,54,55,62/E:(52,53)(54,55)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s1;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s16s18;s17;s20;s19;s21;s22;s23;s25s26;s27;s28;s29;s30;s32;s33;s34;s35;s36;s37;s38s40;s39s41;;;;s11s44;s45s46;s47;d9;d10;d11;;s5s6;s7s8;s11;;s9s45;s10s48;s44;s46;d53s57s60s61;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;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;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;s46;s47;s48;s49;s49;s49;/rC:;1.0015,0,0;9.2245,19.1786,0;9.8109,18.3667,0;-.3065,.9518,0;1.3133,.9518,0;8.2735,18.8698,0;9.2219,17.5567,0;11.7797,4.3363,0;12.6064,7.0903,0;19.9086,6.8242,0;-.5888,-.8082,0;1.5883,-.8097,0;9.5349,20.1292,0;10.8109,18.3651,0;-3.1601,1.8777,0;4.2378,21.8217,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.4663,19.4602,0;9.5296,16.6052,0;10.8282,4.0286,0;12.2987,8.0418,0;-2.2089,1.5691,0;5.045,21.2313,0;6.6592,20.0506,0;3.2163,1.5672,0;9.8372,15.6537,0;9.8767,3.721,0;11.991,8.9933,0;5.8521,20.6409,0;4.1678,1.8749,0;10.1449,14.7022,0;8.9252,3.4133,0;11.6833,9.9448,0;5.1193,2.1825,0;10.4526,13.7507,0;7.9737,3.1056,0;11.3757,10.8963,0;6.0707,2.4902,0;10.7603,12.7992,0;7.0222,2.7979,0;11.068,11.8478,0;18.6494,7.468,0;12.9404,5.6219,0;14.8434,6.2372,0;19.6009,7.7756,0;13.8919,5.9295,0;20.5524,8.0833,0;12.5219,3.6661,0;11.9362,6.3481,0;19.2384,6.0819,0;16.4387,7.8041,0;.5008,1.5426,0;8.2672,17.8694,0;20.8864,6.6149,0;17.0541,5.9011,0;11.989,5.3142,0;13.5843,6.881,0;17.6979,7.1603,0;15.7949,6.5449,0;16.7464,6.8526,0;-.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;10.0102,19.974,0;9.0596,20.2844,0;9.6902,20.6045,0;10.8101,17.8651,0;10.8117,18.8651,0;11.3109,18.3644,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;4.533,22.2253,0;3.9426,21.4182,0;3.8343,22.1169,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;7.7615,19.8637,0;7.1711,19.0566,0;10.0053,16.759,0;9.0538,16.4514,0;10.982,3.5529,0;10.6743,4.5044,0;11.823,7.888,0;12.7745,8.1956,0;-2.0546,2.0446,0;-2.3632,1.0935,0;4.7498,20.8278,0;5.3402,21.6349,0;6.9544,20.4541,0;6.364,19.647,0;3.0624,2.0429,0;3.3701,1.0914,0;10.313,15.8076,0;9.3615,15.4999,0;10.0305,3.2452,0;9.7229,4.1967,0;11.5153,8.8394,0;12.4668,9.1471,0;5.5569,20.2374,0;6.1473,21.0445,0;4.0139,2.3506,0;4.3216,1.3991,0;10.6207,14.8561,0;9.6692,14.5484,0;9.0791,2.9375,0;8.7714,3.889,0;11.2076,9.7909,0;12.1591,10.0986,0;4.9654,2.6583,0;5.2731,1.7068,0;10.9284,13.9046,0;9.9769,13.5969,0;8.1276,2.6298,0;7.8199,3.5813,0;10.8999,10.7424,0;11.8514,11.0501,0;5.9169,2.966,0;6.2246,2.0145,0;11.236,12.9531,0;10.2845,12.6454,0;7.1761,2.3222,0;6.8684,3.2736,0;11.5437,12.0016,0;10.5922,11.6939,0;18.8032,6.9922,0;18.4955,7.9437,0;13.0943,5.1461,0;12.7866,6.0976,0;14.6896,6.713,0;14.9973,5.7615,0;19.447,8.2514,0;14.0458,5.4538,0;20.3985,8.5591,0;20.7062,7.6076,0;21.0281,8.2372,0;
DuplicatesChEBI194567_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194567_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194567_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194567_s0_p7.sdf