CompChem-Database: details for selected entry

ChEBI187727_s0_p7 (102130)

FormulaC50H93NO10P
MW899.26
InChIKeyNSQLUVJLFRVMJK-DWVXUDCFNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms157
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds156
Rotat_Bonds52
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP12.77
logP13.4659
PSA183.11
MR261.818
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-728.25319
PM7_Total_Energy_ev-10721.16354
PM7_Electronic_Energy_ev-163749.13547
PM7_Dipole_Debye32.49501
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.066
PM7_LUMO_Energy_ev2.305
PM7_COSMO_Area_square_ang739.5
PM7_COSMO_Volue_cubic_ang1290.62
PM7_Electron_Affinity_ev-2.305
PM7_Ionization_Energy_ev6.066
PM7_Energy_Gap_ev8.371
PM7_Global_Hardness_ev4.1855
PM7_Global_Softness_ev0.23892008123282762
PM7_Chemical_Potential_ev-1.8805
PM7_Electronigativity_ev1.8805
PM7_Back_Donation_Energy_ev-1.046375
PM7_Electrophilicity_ev0.422444182296022
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2,3-bis[[(~{Z})-docos-11-enoyl]oxy]propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCC=CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C50H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,46-47H,3-20,25-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/fC50H93NO10P/h51H/q-1
InChI_3D1S/C50H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,46-47H,3-20,25-45,51H2,1-2H3,(H,54,55)(H,56,57)/p+1/b23-21-,24-22-/t46-,47+/m1/s1
AuxInfo1/1/N:8,9,16,17,24,25,32,33,40,41,44,45,36,37,28,29,20,21,12,13,3,4,1,2,10,11,18,19,26,27,34,35,42,43,38,39,30,31,22,23,14,15,47,48,46,50,49,5,6,7,51,52,53,54,56,55,57,58,61,60,59,62/E:(54,55)(56,57)/F:m/E:m/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34s38;s35s39;s36s40;s37s41;;;;s7s46;s47s48;s49;d5;d6;d7;;s7;;s5s47;s6s50;s46;s48;d55s57s60s61;s1;s2;s3;s4;s8;s8;s8;s9;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s51;s51;/rC:;13.5263,-4.1603,0;-.5,-.866,0;14.5263,-4.1603,0;5.9282,5.7321,0;8.5263,4.5,0;13.2224,10.0981,0;4.5,-9.5263,0;7.2321,-9.5263,0;-.5,.866,0;13.0263,-3.2942,0;0,-1.7321,0;15.0263,-5.0263,0;5.0622,5.2321,0;9.0263,3.634,0;4,-8.6603,0;8.0981,-9.0263,0;-1,1.7321,0;12.5263,-2.4282,0;.5,-2.5981,0;14.1603,-5.5263,0;4.1962,4.7321,0;9.5263,2.7679,0;3.5,-7.7942,0;8.9641,-8.5263,0;-.134,2.2321,0;12.0263,-1.5622,0;1,-3.4641,0;13.2942,-6.0263,0;3.3301,4.2321,0;10.0263,1.9019,0;3,-6.9282,0;9.8301,-8.0263,0;.7321,2.7321,0;11.5263,-.6962,0;1.5,-4.3301,0;12.4282,-6.5263,0;2.4641,3.7321,0;10.5263,1.0359,0;2.5,-6.0622,0;10.6962,-7.5263,0;1.5981,3.2321,0;11.0263,.1699,0;2,-5.1962,0;11.5622,-7.0263,0;12.8564,8.7321,0;7.6603,5.7321,0;9.3923,6.7321,0;13.7224,9.2321,0;8.5263,6.2321,0;14.5885,9.7321,0;5.9282,6.7321,0;7.5263,4.5,0;12.2224,10.0981,0;11.6244,6.866,0;13.7224,10.9641,0;10.6244,8.5981,0;6.7942,5.2321,0;9.0263,5.366,0;11.9904,8.2321,0;10.2583,7.2321,0;11.1244,7.7321,0;.5,0,0;13.2763,-4.5933,0;-1,-.866,0;14.7763,-3.7272,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;6.9821,-9.0933,0;7.4821,-9.9593,0;6.799,-9.7763,0;-.067,1.116,0;-.933,.616,0;13.4593,-3.0442,0;12.5933,-3.5442,0;.433,-1.4821,0;-.433,-1.9821,0;15.2763,-5.4593,0;15.4593,-4.7763,0;4.8122,5.6651,0;5.3122,4.799,0;8.5933,3.384,0;9.4593,3.884,0;3.567,-8.9103,0;4.433,-8.4103,0;8.3481,-9.4593,0;7.8481,-8.5933,0;-1.433,1.4821,0;-1.25,2.1651,0;12.9593,-2.1782,0;12.0933,-2.6782,0;.933,-2.3481,0;.067,-2.8481,0;13.9103,-5.0933,0;14.4103,-5.9593,0;3.9462,5.1651,0;4.4462,4.299,0;9.0933,2.5179,0;9.9593,3.0179,0;3.067,-8.0442,0;3.933,-7.5442,0;9.2141,-8.9593,0;8.7141,-8.0933,0;.116,1.799,0;-.384,2.6651,0;12.4593,-1.3122,0;11.5933,-1.8122,0;1.433,-3.2141,0;.567,-3.7141,0;13.0442,-5.5933,0;13.5442,-6.4593,0;3.0801,4.6651,0;3.5801,3.799,0;9.5933,1.6519,0;10.4593,2.1519,0;2.567,-7.1782,0;3.433,-6.6782,0;10.0801,-8.4593,0;9.5801,-7.5933,0;.9821,2.299,0;.4821,3.1651,0;11.9593,-.4462,0;11.0933,-.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;12.1782,-6.0933,0;12.6782,-6.9593,0;2.2141,4.1651,0;2.7141,3.299,0;10.0933,.7859,0;10.9593,1.2859,0;2.067,-6.3122,0;2.933,-5.8122,0;10.9462,-7.9593,0;10.4462,-7.0933,0;1.8481,2.799,0;1.3481,3.6651,0;11.4593,.4199,0;10.5933,-.0801,0;2.433,-4.9462,0;1.567,-5.4462,0;11.3122,-6.5933,0;11.8122,-7.4593,0;12.6064,9.1651,0;13.1064,8.299,0;7.4103,6.1651,0;7.9103,5.299,0;9.6423,6.299,0;9.1423,7.1651,0;13.9724,8.799,0;8.2763,6.6651,0;14.8385,9.299,0;14.3385,10.1651,0;15.0215,9.9821,0;
DuplicatesChEBI187727_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187727_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187727_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187727_s0_p7.sdf