CompChem-Database: details for selected entry

ChEBI183028_s0_p7 (97913)

FormulaC37H73NO9P
MW706.96
InChIKeySRKPDRFCDRFIFT-LTSXQWIXNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms123
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds122
Rotat_Bonds41
Unbranched_Chain20
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.05
logP9.316
PSA166.04
MR200.075
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-641.97755
PM7_Total_Energy_ev-8558.37458
PM7_Electronic_Energy_ev-94502.72626
PM7_Dipole_Debye42.02554
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.127
PM7_LUMO_Energy_ev3.296
PM7_COSMO_Area_square_ang774.85
PM7_COSMO_Volue_cubic_ang977.19
PM7_Electron_Affinity_ev-3.296
PM7_Ionization_Energy_ev6.127
PM7_Energy_Gap_ev9.423
PM7_Global_Hardness_ev4.7115
PM7_Global_Softness_ev0.21224663058473947
PM7_Chemical_Potential_ev-1.4155
PM7_Electronigativity_ev1.4155
PM7_Back_Donation_Energy_ev-1.177875
PM7_Electrophilicity_ev0.2126329459832325
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-octadecoxy-2-tridecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=O)(CCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C37H74NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-44-31-34(32-45-48(42,43)46-33-35(38)37(40)41)47-36(39)29-27-25-23-21-14-12-10-8-6-4-2/h34-35H,3-33,38H2,1-2H3,(H,40,41)(H,42,43)/p-1/fC37H73NO9P/h38H/q-1
InChI_3D1S/C37H74NO9P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-44-31-34(32-45-48(42,43)46-33-35(38)37(40)41)47-36(39)29-27-25-23-21-14-12-10-8-6-4-2/h34-35H,3-33,38H2,1-2H3,(H,40,41)(H,42,43)/p+1/t34-,35+/m1/s1
AuxInfo1/1/N:4,3,7,6,10,9,13,12,16,15,19,18,21,20,22,23,24,25,26,27,17,28,14,29,11,30,8,31,5,32,34,35,33,37,36,1,2,38,39,40,42,41,43,45,47,46,44,48/E:(40,41)(42,43)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;;;;s2s33;s34s35;s36;d1;d2;;s2;;s1s37;s32s34;s33;s35;d41s43s46s47;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;s37;s38;s38;s38;/rC:;-5.6962,3.866,0;-6,-10.3923,0;17.3205,-8.2679,0;-.5,-.866,0;-5.5,-9.5263,0;16.4545,-7.7679,0;-1,-1.7321,0;-5,-8.6603,0;15.5885,-7.2679,0;-1.5,-2.5981,0;-4.5,-7.7942,0;14.7224,-6.7679,0;-2,-3.4641,0;-4,-6.9282,0;13.8564,-6.2679,0;-2.5,-4.3301,0;-3.5,-6.0622,0;12.9904,-5.7679,0;-3,-5.1962,0;12.1244,-5.2679,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;2.5981,.2321,0;-4.3301,4.2321,0;.866,1.2321,0;-.866,2.2321,0;-5.1962,4.7321,0;0,1.7321,0;-6.0622,5.2321,0;1,0,0;-5.1962,3,0;-3.0981,2.366,0;-6.6962,3.866,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.4641,3.7321,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.25,-10.8253,0;17.0705,-8.701,0;17.5705,-7.8349,0;17.7535,-8.5179,0;-.933,-.616,0;-.067,-1.116,0;-5.933,-9.2763,0;-5.067,-9.7763,0;16.7045,-7.3349,0;16.2045,-8.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-4.567,-8.9103,0;15.8385,-6.8349,0;15.3385,-7.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;14.9724,-6.3349,0;14.4724,-7.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;13.6064,-6.701,0;14.1064,-5.8349,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;12.7404,-6.201,0;13.2404,-5.3349,0;-2.567,-5.4462,0;-3.433,-4.9462,0;11.8744,-5.701,0;12.3744,-4.8349,0;11.0083,-5.201,0;11.5083,-4.3349,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;-4.5801,3.799,0;-4.0801,4.6651,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;-4.9461,5.1651,0;.25,2.1651,0;-5.8122,5.6651,0;-6.3122,4.799,0;-6.4952,5.4821,0;
DuplicatesChEBI183028_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183028_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183028_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183028_s0_p7.sdf