CompChem-Database: details for selected entry

ChEBI184461_s0_p7 (99174)

FormulaC43H74NO10P
MW796.03
InChIKeyQRYPOBAVFJSGPY-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms55
Number_Rings2
Number_Bonds131
Rotat_Bonds37
Unbranched_Chain10
Chiral_Centers1
ONatoms11
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.9
logP9.5114
PSA161.06
MR223.285
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-564.28759
PM7_Total_Energy_ev-9599.67245
PM7_Electronic_Energy_ev-132963.1347
PM7_Dipole_Debye10.74837
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.045
PM7_LUMO_Energy_ev0.524
PM7_COSMO_Area_square_ang676.37
PM7_COSMO_Volue_cubic_ang1105.01
PM7_Electron_Affinity_ev-0.524
PM7_Ionization_Energy_ev8.045
PM7_Energy_Gap_ev8.569
PM7_Global_Hardness_ev4.2845
PM7_Global_Softness_ev0.2333994631812347
PM7_Chemical_Potential_ev-3.7605
PM7_Electronigativity_ev3.7605
PM7_Back_Donation_Energy_ev-1.071125
PM7_Electrophilicity_ev1.6502929455012254
OPENEYE_Name[(2~{R})-3-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]-2-[11-(3-methyl-5-propyl-2-furyl)undecanoyloxy]propyl] 2-(methylammonio)ethyl phosphate
SMILESc1c(c(oc1CCC)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2c(c(c(o2)CCC)C)C)COP(=O)([O-])OCC[NH2+]C)C
Canonical_SMILESC[NH2+]CCO[P@@](=O)(OC[C@H](OC(=O)CCCCCCCCCCc1oc(cc1C)CCC)COC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)O
InChI1/C43H74NO10P/c1-7-23-37-31-34(3)39(52-37)25-19-15-11-9-10-12-18-22-28-43(46)53-38(33-51-55(47,48)50-30-29-44-6)32-49-42(45)27-21-17-14-13-16-20-26-41-36(5)35(4)40(54-41)24-8-2/h31,38,44H,7-30,32-33H2,1-6H3,(H,47,48)/f/h44H
InChI_3D1S/C43H74NO10P/c1-7-23-37-31-34(3)39(52-37)25-19-15-11-9-10-12-18-22-28-43(46)53-38(33-51-55(47,48)50-30-29-44-6)32-49-42(45)27-21-17-14-13-16-20-26-41-36(5)35(4)40(54-41)24-8-2/h31,38,44H,7-30,32-33H2,1-6H3,(H,47,48)/p+1/t38-/m1/s1
AuxInfo1/1/N:14,15,11,12,13,16,23,24,37,38,33,36,34,35,29,30,31,32,25,26,27,28,17,19,18,20,21,22,39,40,1,41,42,2,3,4,5,43,6,7,8,9,10,44,45,46,47,50,51,53,54,48,52,49,55/E:(47,48)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;;s5;s6;s7;s8;s9;s10;s14s17;s15s19;s18;s20;s21;s22;s25;s26;s27;s28;s29;s30;s31s34;s32;s33;s36s37;;s39;;;s41s42;s16s39;d9;d10;;s5s6;s7s8;;s9s41;s10s43;s40;s42;d47s50s53s54;s1;s11;s11;s11;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;s44;s44;/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;7.3892,18.2667,0;15.9348,-3.6381,0;-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;15.3195,-1.7351,0;15.0118,-.7836,0;13.1657,4.9253,0;13.7811,3.0223,0;13.4734,3.9738,0;15.6272,-2.6866,0;14.506,6.4097,0;11.989,5.3142,0;13.4449,.8117,0;.5008,1.5426,0;9.8043,15.4952,0;15.3479,1.4271,0;12.858,5.8768,0;12.5219,3.6662,0;14.7041,.1679,0;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;15.4591,-3.7919,0;16.4106,-3.4842,0;16.0887,-4.1138,0;-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;14.8437,-1.8889,0;15.7952,-1.5813,0;15.4875,-.6298,0;14.536,-.9374,0;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;16.1029,-2.5327,0;15.1514,-2.8404,0;
DuplicatesChEBI184461_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184461_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184461_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184461_s0_p7.sdf