CompChem-Database: details for selected entry

ChEBI189967_s0_p0 (104073)

FormulaC43H72NO12P
MW826.02
InChIKeyVAQMLCBSNHZPCQ-JZOHUPIHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms57
Number_Rings2
Number_Bonds130
Rotat_Bonds38
Unbranched_Chain10
Chiral_Centers2
ONatoms13
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP6.61
logP10.4304
PSA207.77
MR223.705
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-661.24404
PM7_Total_Energy_ev-10164.4905
PM7_Electronic_Energy_ev-132363.79969
PM7_Dipole_Debye3.87681
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.308
PM7_LUMO_Energy_ev-0.538
PM7_COSMO_Area_square_ang739.04
PM7_COSMO_Volue_cubic_ang1116.37
PM7_Electron_Affinity_ev0.538
PM7_Ionization_Energy_ev8.308
PM7_Energy_Gap_ev7.77
PM7_Global_Hardness_ev3.885
PM7_Global_Softness_ev0.2574002574002574
PM7_Chemical_Potential_ev-4.423
PM7_Electronigativity_ev4.423
PM7_Back_Donation_Energy_ev-0.97125
PM7_Electrophilicity_ev2.51775148005148
OPENEYE_Name(2~{R})-2-amino-3-[[(2~{S})-3-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]-2-[11-(3-methyl-5-propyl-2-furyl)undecanoyloxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESc1c(c(oc1CCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCC)C)C)COP(=O)(O)OCC(C(=O)O)N)C
Canonical_SMILESCCCc1cc(c(o1)CCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OC[C@H](C(=O)O)N)O)COC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)C
InChI1/C43H72NO12P/c1-6-22-35-28-32(3)38(54-35)24-18-14-10-8-9-11-17-21-27-42(46)55-36(30-52-57(49,50)53-31-37(44)43(47)48)29-51-41(45)26-20-16-13-12-15-19-25-40-34(5)33(4)39(56-40)23-7-2/h28,36-37H,6-27,29-31,44H2,1-5H3,(H,47,48)(H,49,50)/f/h47,49H
InChI_3D1S/C43H72NO12P/c1-6-22-35-28-32(3)38(54-35)24-18-14-10-8-9-11-17-21-27-42(46)55-36(30-52-57(49,50)53-31-37(44)43(47)48)29-51-41(45)26-20-16-13-12-15-19-25-40-34(5)33(4)39(56-40)23-7-2/h28,36-37H,6-27,29-31,44H2,1-5H3,(H,47,48)(H,49,50)/t36-,37+/m0/s1
AuxInfo1/1/N:15,16,12,13,14,23,24,37,38,33,36,34,35,29,30,31,32,25,26,27,28,17,19,18,20,21,22,1,40,41,39,2,3,4,5,43,42,6,7,8,9,10,11,44,45,46,47,51,48,52,53,56,55,49,54,50,57/E:(47,48)(49,50)/F:15,16,12,13,14,23,24,37,38,33,36,34,35,29,30,31,32,25,26,27,28,17,19,18,20,21,22,1,40,41,39,2,3,4,5,43,42,6,7,8,9,10,11,44,45,46,51,47,52,48,53,56,55,49,54,50,57/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s15s17;s16s19;s18;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31s34;s32;s33;s36s37;;;;s11s39;s40s41;s42;d9;d10;d11;;s5s6;s7s8;s11;;s9s40;s10s43;s39;s41;d48s52s55s56;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;s43;s44;s44;s51;s52;/rC:;1.0015,0,0;10.7616,16.8044,0;11.348,15.9925,0;-.3065,.9518,0;1.3133,.9518,0;9.8106,16.4955,0;10.759,15.1824,0;13.5282,6.619,0;11.7797,4.3363,0;11.2343,1.1478,0;1.5883,-.8097,0;11.0721,17.7549,0;12.348,15.9909,0;-3.1601,1.8777,0;7.3892,18.2667,0;-1.2577,1.2604,0;2.2648,1.2595,0;9.0035,17.0859,0;11.0667,14.2309,0;13.2205,7.5705,0;10.8282,4.0286,0;-2.2089,1.5691,0;8.1964,17.6763,0;3.2163,1.5672,0;11.3744,13.2794,0;12.9128,8.522,0;9.8767,3.721,0;4.1678,1.8749,0;11.6821,12.328,0;12.6051,9.4735,0;8.9252,3.4133,0;5.1193,2.1825,0;11.9898,11.3765,0;12.2974,10.425,0;7.9737,3.1056,0;6.0707,2.4902,0;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;9.8043,15.4952,0;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;11.5474,17.5997,0;10.5968,17.9102,0;11.2273,18.2302,0;12.3472,15.4909,0;12.3488,16.4909,0;12.848,15.9901,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-3.6356,2.032,0;7.6844,18.6702,0;7.094,17.8631,0;6.9857,18.5619,0;-1.412,.7848,0;-1.1034,1.736,0;2.4186,.7837,0;2.1109,1.7352,0;9.2987,17.4895,0;8.7083,16.6823,0;10.591,14.0771,0;11.5424,14.3848,0;13.6962,7.7243,0;12.7447,7.4167,0;10.6743,4.5044,0;10.982,3.5529,0;-2.0546,2.0446,0;-2.3632,1.0935,0;7.9012,17.2727,0;8.4915,18.0799,0;3.3701,1.0914,0;3.0624,2.0429,0;10.8986,13.1256,0;11.8501,13.4333,0;13.3885,8.6758,0;12.4371,8.3682,0;9.7229,4.1967,0;10.0305,3.2452,0;4.3216,1.3991,0;4.0139,2.3506,0;11.2063,12.1741,0;12.1578,12.4818,0;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;11.514,11.2226,0;12.4655,11.5303,0;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;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;
DuplicatesChEBI189967_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189967_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189967_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189967_s0_p0.sdf