CompChem-Database: details for selected entry

ChEBI186876_s0_p0 (101359)

FormulaC49H84NO12P
MW910.18
InChIKeyRMPARCFPBKUTMF-YZCVZACJNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms63
Number_Rings2
Number_Bonds148
Rotat_Bonds44
Unbranched_Chain10
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP9.57
logP12.771
PSA207.77
MR252.547
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-696.92323
PM7_Total_Energy_ev-11064.27178
PM7_Electronic_Energy_ev-154048.66711
PM7_Dipole_Debye4.42958
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.396
PM7_LUMO_Energy_ev-0.597
PM7_COSMO_Area_square_ang833.76
PM7_COSMO_Volue_cubic_ang1265.88
PM7_Electron_Affinity_ev0.597
PM7_Ionization_Energy_ev8.396
PM7_Energy_Gap_ev7.799
PM7_Global_Hardness_ev3.8995
PM7_Global_Softness_ev0.25644313373509425
PM7_Chemical_Potential_ev-4.4965
PM7_Electronigativity_ev4.4965
PM7_Back_Donation_Energy_ev-0.974875
PM7_Electrophilicity_ev2.5924493204256955
OPENEYE_Name(2~{R})-2-amino-3-[[(2~{S})-3-[11-(3,4-dimethyl-5-pentyl-2-furyl)undecanoyloxy]-2-[11-(3-methyl-5-pentyl-2-furyl)undecanoyloxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESc1c(c(oc1CCCCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCC(C(=O)O)N)C
Canonical_SMILESCCCCCc1cc(c(o1)CCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)N)O)COC(=O)CCCCCCCCCCc1oc(c(c1C)C)CCCCC)C
InChI1/C49H84NO12P/c1-6-8-22-28-41-34-38(3)44(60-41)29-24-18-14-10-13-17-21-27-33-48(52)61-42(36-58-63(55,56)59-37-43(50)49(53)54)35-57-47(51)32-26-20-16-12-11-15-19-25-31-46-40(5)39(4)45(62-46)30-23-9-7-2/h34,42-43H,6-33,35-37,50H2,1-5H3,(H,53,54)(H,55,56)/f/h53,55H
InChI_3D1S/C49H84NO12P/c1-6-8-22-28-41-34-38(3)44(60-41)29-24-18-14-10-13-17-21-27-33-48(52)61-42(36-58-63(55,56)59-37-43(50)49(53)54)35-57-47(51)32-26-20-16-12-11-15-19-25-31-46-40(5)39(4)45(62-46)30-23-9-7-2/h34,42-43H,6-33,35-37,50H2,1-5H3,(H,53,54)(H,55,56)/t42-,43+/m0/s1
AuxInfo1/1/N:15,16,12,13,14,23,24,31,32,41,42,43,44,37,38,39,40,33,34,35,36,25,27,26,28,29,30,17,18,19,20,21,22,1,46,47,45,2,3,4,5,49,48,6,7,8,9,10,11,50,51,52,53,57,54,58,59,62,61,55,60,56,63/E:(53,54)(55,56)/F:15,16,12,13,14,23,24,31,32,41,42,43,44,37,38,39,40,33,34,35,36,25,27,26,28,29,30,17,18,19,20,21,22,1,46,47,45,2,3,4,5,49,48,6,7,8,9,10,11,50,51,52,57,53,58,54,59,62,61,55,60,56,63/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s27;s26;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39s42;s40s41;;;;s11s45;s46s47;s48;d9;d10;d11;;s5s6;s7s8;s11;;s9s46;s10s49;s45;s47;d54s58s61s62;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;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;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;s47;s48;s49;s50;s50;s57;s58;/rC:;1.0015,0,0;10.1463,18.7073,0;10.7327,17.8955,0;-.3065,.9518,0;1.3133,.9518,0;9.1952,18.3985,0;10.1437,17.0854,0;13.5282,6.619,0;11.7797,4.3363,0;11.2343,1.1478,0;1.5883,-.8097,0;10.4567,19.6579,0;11.7327,17.8939,0;-3.8026,3.1375,0;5.1596,21.3504,0;-1.2577,1.2604,0;2.2648,1.2595,0;8.3881,18.9889,0;10.4513,16.1339,0;13.2205,7.5705,0;10.8282,4.0286,0;-4.1112,2.1863,0;5.9667,20.76,0;-2.2089,1.5691,0;3.2163,1.5672,0;7.581,19.5793,0;10.759,15.1824,0;12.9128,8.522,0;9.8767,3.721,0;-3.1601,1.8777,0;6.7739,20.1697,0;4.1678,1.8749,0;11.0667,14.2309,0;12.6051,9.4735,0;8.9252,3.4133,0;5.1193,2.1825,0;11.3744,13.2794,0;12.2974,10.425,0;7.9737,3.1056,0;6.0707,2.4902,0;11.6821,12.328,0;11.9898,11.3765,0;7.0222,2.7979,0;12.4934,.504,0;13.1657,4.9253,0;13.7811,3.0223,0;11.542,.1963,0;13.4734,3.9738,0;10.5905,-.1114,0;14.506,6.4097,0;11.989,5.3142,0;10.2564,1.3571,0;14.7041,.1679,0;.5008,1.5426,0;9.189,17.3981,0;11.9044,1.89,0;15.3479,1.4271,0;12.858,5.8768,0;12.5219,3.6662,0;13.4449,.8117,0;14.0887,2.0709,0;14.3964,1.1194,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;10.932,19.5027,0;9.9814,19.8131,0;10.6119,20.1332,0;11.7319,17.3939,0;11.7335,18.3939,0;12.2327,17.8931,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;5.4548,21.754,0;4.8644,20.9469,0;4.7561,21.6456,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;8.6833,19.3924,0;8.0929,18.5853,0;9.9756,15.9801,0;10.9271,16.2877,0;13.6962,7.7243,0;12.7447,7.4167,0;10.6743,4.5044,0;10.982,3.5529,0;-4.2655,1.7107,0;-4.5868,2.3406,0;5.6715,20.3565,0;6.2619,21.1636,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.3701,1.0914,0;3.0624,2.0429,0;7.8762,19.9828,0;7.2858,19.1757,0;10.2833,15.0286,0;11.2348,15.3363,0;13.3885,8.6758,0;12.4371,8.3682,0;9.7229,4.1967,0;10.0305,3.2452,0;-3.0057,2.3533,0;-3.3144,1.4021,0;6.4787,19.7661,0;7.0691,20.5732,0;4.3216,1.3991,0;4.0139,2.3506,0;10.591,14.0771,0;11.5424,14.3848,0;13.0809,9.6273,0;12.1294,9.3196,0;8.7714,3.889,0;9.0791,2.9375,0;5.2731,1.7068,0;4.9654,2.6583,0;10.8986,13.1256,0;11.8501,13.4333,0;12.7732,10.5788,0;11.8217,10.2711,0;7.8199,3.5813,0;8.1276,2.6298,0;6.2246,2.0145,0;5.9169,2.966,0;11.2063,12.1741,0;12.1578,12.4818,0;12.4655,11.5303,0;11.514,11.2226,0;6.8684,3.2736,0;7.1761,2.3222,0;12.6473,.0283,0;12.3396,.9797,0;13.6414,5.0792,0;12.6899,4.7715,0;13.3053,2.8685,0;14.2568,3.1762,0;11.6958,-.2794,0;13.9491,4.1277,0;10.2194,.2237,0;10.4858,-.6003,0;11.7506,2.3658,0;15.719,1.092,0;
DuplicatesChEBI186876_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186876_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186876_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186876_s0_p0.sdf