CompChem-Database: details for selected entry

ChEBI194567_s0_p0 (107738)

FormulaC48H82NO12P
MW896.15
InChIKeyHEQPZQKSJRRKBZ-YHBHEUKLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms62
Number_Rings2
Number_Bonds145
Rotat_Bonds42
Unbranched_Chain10
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP8.88
logP12.2992
PSA207.77
MR247.899
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-693.41964
PM7_Total_Energy_ev-10914.45544
PM7_Electronic_Energy_ev-148267.49161
PM7_Dipole_Debye4.5632
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.317
PM7_LUMO_Energy_ev-0.741
PM7_COSMO_Area_square_ang826.01
PM7_COSMO_Volue_cubic_ang1201.07
PM7_Electron_Affinity_ev0.741
PM7_Ionization_Energy_ev8.317
PM7_Energy_Gap_ev7.576
PM7_Global_Hardness_ev3.788
PM7_Global_Softness_ev0.26399155227032733
PM7_Chemical_Potential_ev-4.529
PM7_Electronigativity_ev4.529
PM7_Back_Donation_Energy_ev-0.947
PM7_Electrophilicity_ev2.707476372756072
OPENEYE_Name(2~{R})-2-amino-3-[[(2~{S})-2-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]-3-[11-(3,4-dimethyl-5-propyl-2-furyl)undecanoyloxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESc1(c(c(oc1CCC)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)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)N)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)/f/h52,54H
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)/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:17,16,12,13,14,15,25,24,31,40,41,42,43,36,37,38,39,32,33,34,35,26,27,28,29,30,18,20,19,21,22,23,45,46,44,1,2,3,4,48,47,5,7,6,8,9,10,11,49,50,51,56,52,57,53,58,61,60,59,54,55,62/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s56;s57;/rC:;1.0015,0,0;25.3344,4.3731,0;24.5225,3.7867,0;-.3065,.9518,0;1.3133,.9518,0;25.0255,5.3242,0;23.7124,4.3758,0;10.4921,1.818,0;13.2461,.9913,0;15.5551,-1.2742,0;-.5888,-.8082,0;1.5883,-.8097,0;26.285,4.0627,0;24.5209,2.7867,0;-3.1601,1.8777,0;27.9775,9.3598,0;-1.2577,1.2604,0;2.2648,1.2595,0;25.6159,6.1313,0;22.7609,4.0681,0;10.1844,2.7695,0;14.1975,1.2989,0;-2.2089,1.5691,0;27.3871,8.5527,0;26.2063,6.9384,0;3.2163,1.5672,0;21.8095,3.7604,0;9.8767,3.721,0;15.149,1.6066,0;26.7967,7.7456,0;4.1678,1.8749,0;20.858,3.4527,0;8.9252,3.4133,0;16.1005,1.9143,0;5.1193,2.1825,0;19.9065,3.145,0;7.9737,3.1056,0;17.052,2.222,0;6.0707,2.4902,0;18.955,2.8374,0;7.0222,2.7979,0;18.0035,2.5297,0;14.9113,-2.5334,0;11.7776,.6572,0;12.393,-1.2458,0;15.8628,-2.2257,0;12.0853,-.2943,0;16.8143,-1.918,0;9.8219,1.0758,0;12.5039,1.6614,0;16.2253,-.532,0;13.316,-4.1002,0;.5008,1.5426,0;24.0252,5.3304,0;14.5773,-1.0649,0;12.0568,-3.4564,0;11.4699,1.6087,0;13.0368,.0134,0;13.9598,-2.8411,0;12.7007,-2.1973,0;13.0083,-3.1488,0;-.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;26.1297,3.5874,0;26.4402,4.538,0;26.7603,3.9075,0;24.0209,2.7875,0;25.0209,2.7859,0;24.5201,2.2867,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;28.381,9.0646,0;27.5739,9.655,0;28.2726,9.7634,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;26.0195,5.8361,0;25.2124,6.4265,0;22.9148,3.5923,0;22.6071,4.5438,0;9.7086,2.6156,0;10.6601,2.9233,0;14.0437,1.7747,0;14.3514,.8232,0;-2.0546,2.0446,0;-2.3632,1.0935,0;26.9835,8.8479,0;27.7906,8.2575,0;26.6099,6.6432,0;25.8027,7.2336,0;3.0624,2.0429,0;3.3701,1.0914,0;21.9633,3.2847,0;21.6556,4.2361,0;9.7229,4.1967,0;10.3524,3.8748,0;14.9952,2.0824,0;15.3029,1.1309,0;26.3931,8.0407,0;27.2003,7.4504,0;4.0139,2.3506,0;4.3216,1.3991,0;21.0118,2.977,0;20.7041,3.9285,0;9.0791,2.9375,0;8.7714,3.889,0;15.9467,2.39,0;16.2544,1.4386,0;4.9654,2.6583,0;5.2731,1.7068,0;20.0603,2.6693,0;19.7526,3.6208,0;8.1276,2.6298,0;7.8199,3.5813,0;16.8982,2.6977,0;17.2059,1.7462,0;5.9169,2.966,0;6.2246,2.0145,0;19.1088,2.3616,0;18.8011,3.3131,0;7.1761,2.3222,0;6.8684,3.2736,0;17.8497,3.0054,0;18.1573,2.0539,0;15.0652,-3.0091,0;14.7575,-2.0576,0;11.3019,.5034,0;12.2533,.811,0;12.8687,-1.0919,0;11.9172,-1.3996,0;16.0166,-2.7014,0;11.6095,-.4481,0;16.9189,-1.4291,0;17.1854,-2.2531,0;14.4234,-.5892,0;11.9522,-3.9454,0;
DuplicatesChEBI194567_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194567_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194567_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194567_s0_p0.sdf