CompChem-Database: details for selected entry

ChEBI180048_s0_p0 (95964)

FormulaC44H76NO10P
MW810.06
InChIKeyPECWTAFYUBFXOI-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms56
Number_Rings2
Number_Bonds133
Rotat_Bonds38
Unbranched_Chain10
Chiral_Centers1
ONatoms11
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP11.06
logP11.7574
PSA170.47
MR226.74
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-585.79431
PM7_Total_Energy_ev-9750.48938
PM7_Electronic_Energy_ev-132216.86464
PM7_Dipole_Debye3.28434
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.116
PM7_LUMO_Energy_ev-0.506
PM7_COSMO_Area_square_ang720.18
PM7_COSMO_Volue_cubic_ang1117.75
PM7_Electron_Affinity_ev0.506
PM7_Ionization_Energy_ev8.116
PM7_Energy_Gap_ev7.61
PM7_Global_Hardness_ev3.805
PM7_Global_Softness_ev0.2628120893561104
PM7_Chemical_Potential_ev-4.311
PM7_Electronigativity_ev4.311
PM7_Back_Donation_Energy_ev-0.95125
PM7_Electrophilicity_ev2.4421446780551905
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoyloxy]ethyl] 11-(3-methyl-5-propyl-2-furyl)undecanoate
SMILESc1c(c(oc1CCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCCCC)C)C)COP(=O)(O)OCCN)C
Canonical_SMILESCCCCCc1oc(c(c1C)C)CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCc1oc(cc1C)CCC)CO[P@](=O)(OCCN)O
InChI1/C44H76NO10P/c1-6-8-19-26-41-36(4)37(5)42(55-41)27-21-16-13-14-17-22-28-43(46)50-33-39(34-52-56(48,49)51-31-30-45)54-44(47)29-23-18-12-10-9-11-15-20-25-40-35(3)32-38(53-40)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/f/h48H
InChI_3D1S/C44H76NO10P/c1-6-8-19-26-41-36(4)37(5)42(55-41)27-21-16-13-14-17-22-28-43(46)50-33-39(34-52-56(48,49)51-31-30-45)54-44(47)29-23-18-12-10-9-11-15-20-25-40-35(3)32-38(53-40)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/t39-/m1/s1
AuxInfo1/1/N:15,14,11,12,13,23,22,29,38,39,34,37,35,36,30,31,32,33,25,24,26,27,28,16,17,18,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,48,51,52,54,55,49,53,50,56/E:(48,49)/F:15,14,11,12,13,23,22,29,38,39,34,37,35,36,30,31,32,33,25,24,26,27,28,16,17,18,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,51,48,52,54,55,49,53,50,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s14s16;s15;s17;s18;s19;s20;s21;s23s25;s24;s26;s27;s28;s30;s31;s32s35;s33;s34;s37s38;;s40;;;s42s43;s40;d9;d10;;s5s6;s7s8;;s9s42;s10s44;s41;s43;d48s51s54s55;s1;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;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;s45;s45;s51;/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;1.5883,-.8097,0;11.0721,17.7549,0;12.348,15.9909,0;-3.1601,1.8777,0;5.775,19.4474,0;-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;6.5821,18.8571,0;3.2163,1.5672,0;8.1964,17.6763,0;11.3744,13.2794,0;12.9128,8.522,0;9.8767,3.721,0;7.3892,18.2667,0;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;11.542,.1963,0;12.4934,.504,0;13.1657,4.9253,0;13.7811,3.0223,0;13.4734,3.9738,0;10.5905,-.1114,0;14.506,6.4097,0;11.989,5.3142,0;14.7041,.1679,0;.5008,1.5426,0;9.8043,15.4952,0;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;6.0702,19.851,0;5.4798,19.0439,0;5.3714,19.7426,0;-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;6.2869,18.4535,0;6.8773,19.2606,0;3.3701,1.0914,0;3.0624,2.0429,0;8.4915,18.0799,0;7.9012,17.2727,0;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;7.094,17.8631,0;7.6844,18.6702,0;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;11.3881,.6721,0;11.6958,-.2794,0;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;13.9491,4.1277,0;10.2194,.2237,0;10.4858,-.6003,0;15.719,1.092,0;
DuplicatesChEBI180048_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180048_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180048_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180048_s0_p0.sdf