CompChem-Database: details for selected entry

ChEBI180795_s0_p7 (96580)

FormulaC50H91NO10P
MW897.24
InChIKeyUQOKHQYLTIAHNP-YRTPUEMJNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms155
Number_Heavy_Atoms62
Number_Rings0
Number_Bonds154
Rotat_Bonds51
Unbranched_Chain23
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP12.53
logP13.2419
PSA183.11
MR261.344
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-689.6791
PM7_Total_Energy_ev-10693.24489
PM7_Electronic_Energy_ev-158848.4089
PM7_Dipole_Debye8.23835
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.415
PM7_LUMO_Energy_ev2.741
PM7_COSMO_Area_square_ang822.74
PM7_COSMO_Volue_cubic_ang1314.91
PM7_Electron_Affinity_ev-2.741
PM7_Ionization_Energy_ev6.415
PM7_Energy_Gap_ev9.156
PM7_Global_Hardness_ev4.578
PM7_Global_Softness_ev0.218435998252512
PM7_Chemical_Potential_ev-1.837
PM7_Electronigativity_ev1.837
PM7_Back_Donation_Energy_ev-1.1445
PM7_Electrophilicity_ev0.3685636740934906
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-2-tetracosanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCCCCC)CC=CCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCC/C=C/C/C=CC/C=CCCCCCCCC
InChI1/C50H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(53)61-46(44-59-62(56,57)60-45-47(51)50(54)55)43-58-48(52)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h18,20,27,29,33,35,46-47H,3-17,19,21-26,28,30-32,34,36-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/fC50H91NO10P/h51H/q-1
InChI_3D1S/C50H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(53)61-46(44-59-62(56,57)60-45-47(51)50(54)55)43-58-48(52)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h18,20,27,29,33,35,46-47H,3-17,19,21-26,28,30-32,34,36-45,51H2,1-2H3,(H,54,55)(H,56,57)/p+1/b20-18-,29-27-,35-33-/t46-,47+/m1/s1
AuxInfo1/1/N:11,10,19,18,24,23,28,27,31,29,33,25,35,21,37,15,39,6,41,4,43,45,44,42,13,40,2,38,1,36,12,34,3,32,5,30,14,26,20,22,16,17,47,48,46,50,49,7,8,9,51,52,53,54,56,55,57,58,61,60,59,62/E:(54,55)(56,57)/F:m/E:m/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;;s1s3;s2s4;s5;s6;s7;s8;s10;s11;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25s27;s26;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43s44;;;;s9s46;s47s48;s49;d7;d8;d9;;s9;;s7s47;s8s50;s46;s48;d55s57s60s61;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;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:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-2.5,6.0622,0;-5.366,6.2942,0;-6.634,13.4904,0;-8,-3.4641,0;-25.2846,-5.2058,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-2,5.1962,0;-6.232,5.7942,0;-7,-3.4641,0;-24.4186,-4.7058,0;-1.5,4.3301,0;-2,-3.4641,0;-7.0981,5.2942,0;-6,-3.4641,0;-23.5526,-4.2058,0;-3,-3.4641,0;-7.9641,4.7942,0;-5,-3.4641,0;-22.6865,-3.7058,0;-4,-3.4641,0;-8.8301,4.2942,0;-21.8205,-3.2058,0;-9.6962,3.7942,0;-20.9545,-2.7058,0;-10.5622,3.2942,0;-20.0885,-2.2058,0;-11.4282,2.7942,0;-19.2224,-1.7058,0;-12.2942,2.2942,0;-18.3564,-1.2058,0;-13.1603,1.7942,0;-17.4904,-.7058,0;-14.0263,1.2942,0;-16.6244,-.2058,0;-14.8923,.7942,0;-15.7583,.2942,0;-7,12.1244,0;-4,6.9282,0;-5,8.6603,0;-7.5,12.9904,0;-4.5,7.7942,0;-8,13.8564,0;-2,6.9282,0;-4.5,5.7942,0;-5.7679,12.9904,0;-6.866,9.8923,0;-6.634,14.4904,0;-5.134,10.8923,0;-3.5,6.0622,0;-5.366,7.2942,0;-6.5,11.2583,0;-5.5,9.5263,0;-6,10.3923,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-8,-2.9641,0;-8,-3.9641,0;-8.5,-3.4641,0;-25.5346,-4.7727,0;-25.0346,-5.6388,0;-25.7176,-5.4557,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.567,5.4462,0;-2.433,4.9462,0;-5.982,5.3612,0;-6.482,6.2272,0;-7,-3.9641,0;-7,-2.9641,0;-24.1686,-5.1388,0;-24.6686,-4.2727,0;-1.933,4.0801,0;-1.067,4.5801,0;-2,-2.9641,0;-2,-3.9641,0;-6.8481,4.8612,0;-7.3481,5.7272,0;-6,-3.9641,0;-6,-2.9641,0;-23.3026,-4.6388,0;-23.8026,-3.7727,0;-3,-2.9641,0;-3,-3.9641,0;-7.7141,4.3612,0;-8.2141,5.2272,0;-5,-3.9641,0;-5,-2.9641,0;-22.4365,-4.1388,0;-22.9365,-3.2727,0;-4,-2.9641,0;-4,-3.9641,0;-8.5801,3.8612,0;-9.0801,4.7272,0;-21.5705,-3.6388,0;-22.0705,-2.7727,0;-9.4462,3.3612,0;-9.9462,4.2272,0;-21.2045,-2.2727,0;-20.7045,-3.1388,0;-10.3122,2.8612,0;-10.8122,3.7272,0;-20.3385,-1.7727,0;-19.8385,-2.6388,0;-11.1782,2.3612,0;-11.6782,3.2272,0;-19.4724,-1.2727,0;-18.9724,-2.1388,0;-12.0442,1.8612,0;-12.5442,2.7272,0;-18.6064,-.7727,0;-18.1064,-1.6388,0;-12.9103,1.3612,0;-13.4103,2.2272,0;-17.7404,-.2727,0;-17.2404,-1.1388,0;-13.7763,.8612,0;-14.2763,1.7273,0;-16.8744,.2273,0;-16.3744,-.6388,0;-14.6423,.3612,0;-15.1423,1.2273,0;-16.0083,.7273,0;-15.5083,-.1388,0;-6.567,12.3744,0;-7.433,11.8744,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.433,8.4103,0;-4.567,8.9103,0;-7.933,12.7404,0;-4.067,8.0442,0;-8.433,13.6064,0;-7.567,14.1064,0;-8.25,14.2894,0;
DuplicatesChEBI180795_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180795_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180795_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180795_s0_p7.sdf