CompChem-Database: details for selected entry

ChEBI180052_s0_p7 (95973)

FormulaC44H76NO10P
MW810.06
InChIKeyPEJQCWSFWGGXSW-QZXCXCNPNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms56
Number_Rings2
Number_Bonds134
Rotat_Bonds38
Unbranched_Chain10
Chiral_Centers1
ONatoms11
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.39
logP10.3403
PSA172.09
MR227.997
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-566.86014
PM7_Total_Energy_ev-9749.38666
PM7_Electronic_Energy_ev-135583.05769
PM7_Dipole_Debye6.78276
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.372
PM7_LUMO_Energy_ev-0.066
PM7_COSMO_Area_square_ang679.85
PM7_COSMO_Volue_cubic_ang1112.12
PM7_Electron_Affinity_ev0.066
PM7_Ionization_Energy_ev8.372
PM7_Energy_Gap_ev8.306
PM7_Global_Hardness_ev4.153
PM7_Global_Softness_ev0.24078979051288224
PM7_Chemical_Potential_ev-4.219
PM7_Electronigativity_ev4.219
PM7_Back_Donation_Energy_ev-1.03825
PM7_Electrophilicity_ev2.143024440163737
OPENEYE_Name2-azaniumylethyl [(2~{R})-2-[9-(3,4-dimethyl-5-propyl-2-furyl)nonanoyloxy]-3-[11-(3-methyl-5-pentyl-2-furyl)undecanoyloxy]propyl] phosphate
SMILESc1c(c(oc1CCCCC)CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCc2c(c(c(o2)CCC)C)C)C
Canonical_SMILESCCCCCc1cc(c(o1)CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCc1oc(c(c1C)C)CCC)CO[P@](=O)(OCC[NH3+])O)C
InChI1/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-11-9-10-12-17-22-28-43(46)50-33-39(34-52-56(48,49)51-31-30-45)54-44(47)29-23-18-14-13-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/f/h45H
InChI_3D1S/C44H76NO10P/c1-6-8-19-25-38-32-35(3)40(53-38)26-20-15-11-9-10-12-17-22-28-43(46)50-33-39(34-52-56(48,49)51-31-30-45)54-44(47)29-23-18-14-13-16-21-27-42-37(5)36(4)41(55-42)24-7-2/h32,39H,6-31,33-34,45H2,1-5H3,(H,48,49)/p+1/t39-/m1/s1
AuxInfo1/1/N:15,14,11,12,13,23,22,29,38,39,34,36,35,37,30,31,32,33,24,25,26,27,28,18,16,17,19,20,21,40,41,1,42,43,2,3,4,5,44,6,7,8,9,10,45,46,47,48,51,52,54,55,49,53,50,56/E:(48,49)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1;d2;d3;d4;;;s2;s3;s4;;;s5;s6;s7;s8;s9;s10;s14s18;s15;s16;s17;s19;s20;s21;s23s24;s25;s26;s27;s28;s30;s31;s32;s33s35;s34;s36s38;;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;s45;/rC:;1.0015,0,0;23.4314,3.7578,0;22.6195,3.1714,0;-.3065,.9518,0;1.3133,.9518,0;23.1226,4.7088,0;21.8095,3.7604,0;10.4921,1.818,0;13.2461,.9913,0;1.5883,-.8097,0;24.382,3.4473,0;22.6179,2.1714,0;24.8937,7.1302,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;23.7129,5.5159,0;20.858,3.4527,0;10.1844,2.7695,0;14.1975,1.2989,0;24.3033,6.3231,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;19.9065,3.145,0;9.8767,3.721,0;15.149,1.6066,0;-3.1601,1.8777,0;4.1678,1.8749,0;18.955,2.8374,0;8.9252,3.4133,0;16.1005,1.9143,0;5.1193,2.1825,0;18.0035,2.5297,0;7.9737,3.1056,0;17.052,2.222,0;6.0707,2.4902,0;7.0222,2.7979,0;13.9314,-6.0032,0;13.6237,-5.0517,0;11.7776,.6572,0;12.393,-1.2458,0;12.0853,-.2943,0;14.2391,-6.9547,0;9.8219,1.0758,0;12.5039,1.6614,0;13.9598,-2.8411,0;.5008,1.5426,0;22.1222,4.7151,0;12.0569,-3.4564,0;11.4699,1.6087,0;13.0368,.0134,0;13.316,-4.1002,0;12.7007,-2.1973,0;13.0083,-3.1488,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;24.2268,2.972,0;24.5372,3.9226,0;24.8573,3.2921,0;22.1179,2.1722,0;23.1179,2.1706,0;22.6171,1.6714,0;25.2973,6.835,0;24.4902,7.4254,0;25.1889,7.5338,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;24.1165,5.2208,0;23.3094,5.8111,0;21.0118,2.977,0;20.7041,3.9285,0;9.7086,2.6156,0;10.6601,2.9233,0;14.0437,1.7747,0;14.3514,.8232,0;23.8998,6.6183,0;24.7069,6.0279,0;-4.2655,1.7107,0;-4.5868,2.3406,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;20.0603,2.6693,0;19.7526,3.6208,0;10.3524,3.8748,0;9.7229,4.1967,0;14.9952,2.0824,0;15.3029,1.1309,0;-3.0057,2.3533,0;-3.3144,1.4021,0;4.0139,2.3506,0;4.3216,1.3991,0;19.1088,2.3616,0;18.8012,3.3131,0;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;18.1573,2.0539,0;17.8497,3.0054,0;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;7.1761,2.3222,0;6.8684,3.2736,0;14.4071,-5.8494,0;13.4556,-6.1571,0;13.148,-5.2056,0;14.0994,-4.8979,0;11.3019,.5034,0;12.2533,.811,0;12.8687,-1.0919,0;11.9172,-1.3996,0;11.6095,-.4481,0;14.7148,-6.8009,0;13.7633,-7.1085,0;14.3929,-7.4305,0;
DuplicatesChEBI180052_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180052_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180052_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180052_s0_p7.sdf