CompChem-Database: details for selected entry

ChEBI183155_s0_p0 (98008)

FormulaC42H80NO9P
MW774.07
InChIKeyBUDOPGQIGPTIKK-NZXRQGFGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms133
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds132
Rotat_Bonds44
Unbranched_Chain19
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.76
logP12.2356
PSA164.42
MR221.905
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-576.63594
PM7_Total_Energy_ev-9264.02727
PM7_Electronic_Energy_ev-113451.95637
PM7_Dipole_Debye2.49054
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.552
PM7_LUMO_Energy_ev-0.543
PM7_COSMO_Area_square_ang793.76
PM7_COSMO_Volue_cubic_ang1093.53
PM7_Electron_Affinity_ev0.543
PM7_Ionization_Energy_ev9.552
PM7_Energy_Gap_ev9.009
PM7_Global_Hardness_ev4.5045
PM7_Global_Softness_ev0.22200022200022201
PM7_Chemical_Potential_ev-5.0475
PM7_Electronigativity_ev5.0475
PM7_Back_Donation_Energy_ev-1.126125
PM7_Electrophilicity_ev2.8279782717282718
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-hexadecoxy-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,39-40H,3-10,12,14-16,18,20-38,43H2,1-2H3,(H,45,46)(H,47,48)/f/h45,47H
InChI_3D1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,39-40H,3-10,12,14-16,18,20-38,43H2,1-2H3,(H,45,46)(H,47,48)/b13-11-,19-17-/t39-,40+/m1/s1
AuxInfo1/1/N:7,8,13,14,18,19,15,22,10,25,3,27,1,28,9,29,2,30,4,11,16,20,31,23,32,26,33,24,34,21,35,17,36,12,37,39,40,38,42,41,5,6,43,44,45,47,46,48,50,52,51,49,53/E:(45,46)(47,48)/F:7,8,13,14,18,19,15,22,10,25,3,27,1,28,9,29,2,30,4,11,16,20,31,23,32,26,33,24,34,21,35,17,36,12,37,39,40,38,42,41,5,6,43,44,47,45,48,46,50,52,51,49,53/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s19;s20;s21;s22;s23s24;s25;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;;;;s6s38;s39s40;s41;d5;d6;;s6;;s5s42;s37s39;s38;s40;d46s48s51s52;s1;s2;s3;s4;s7;s7;s7;s8;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s47;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-7,10.3923,0;-2.0359,11.5263,0;2,-5.1962,0;-22.5885,3.1244,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-6.5,9.5263,0;1.5,-4.3301,0;-21.7224,3.6244,0;.5,-2.5981,0;-3,3.4641,0;-6,8.6603,0;1,-3.4641,0;-20.8564,4.1244,0;-3.5,4.3301,0;-5.5,7.7942,0;-19.9904,4.6244,0;-4,5.1962,0;-5,6.9282,0;-19.1244,5.1244,0;-4.5,6.0622,0;-18.2583,5.6244,0;-17.3923,6.1244,0;-16.5263,6.6244,0;-15.6603,7.1244,0;-14.7942,7.6244,0;-13.9282,8.1244,0;-13.0622,8.6244,0;-12.1962,9.1244,0;-11.3301,9.6244,0;-10.4641,10.1244,0;-9.5981,10.6244,0;-3.4019,11.8923,0;-7.866,11.6244,0;-6.134,12.6244,0;-2.9019,11.0263,0;-7,12.1244,0;-2.4019,10.1603,0;-8,10.3923,0;-2.0359,12.5263,0;-3.5359,14.1244,0;-1.1699,11.0263,0;-4.9019,14.4904,0;-6.5,11.2583,0;-8.7321,11.1244,0;-3.9019,12.7583,0;-5.268,13.1244,0;-4.4019,13.6244,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-22.8385,3.5574,0;-22.3385,2.6913,0;-23.0215,2.8744,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-6.933,9.2763,0;-6.067,9.7763,0;1.933,-4.0801,0;1.067,-4.5801,0;-21.4724,3.1913,0;-21.9724,4.0574,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-6.433,8.4103,0;-5.567,8.9103,0;1.433,-3.2141,0;.567,-3.7141,0;-20.6064,3.6913,0;-21.1064,4.5574,0;-3.067,4.5801,0;-3.933,4.0801,0;-5.933,7.5442,0;-5.067,8.0442,0;-19.7404,4.1913,0;-20.2404,5.0574,0;-3.567,5.4462,0;-4.433,4.9462,0;-5.433,6.6782,0;-4.567,7.1782,0;-18.8744,4.6913,0;-19.3744,5.5574,0;-4.067,6.3122,0;-4.933,5.8122,0;-18.0083,5.1913,0;-18.5083,6.0574,0;-17.1423,5.6913,0;-17.6423,6.5574,0;-16.2763,6.1913,0;-16.7763,7.0574,0;-15.4103,6.6913,0;-15.9103,7.5574,0;-14.5442,7.1913,0;-15.0442,8.0574,0;-13.6782,7.6913,0;-14.1782,8.5574,0;-12.8122,8.1913,0;-13.3122,9.0574,0;-11.9462,8.6913,0;-12.4462,9.5574,0;-11.0801,9.1913,0;-11.5801,10.0574,0;-10.2141,9.6913,0;-10.7141,10.5574,0;-9.3481,10.1913,0;-9.8481,11.0574,0;-2.9689,12.1423,0;-3.8349,11.6423,0;-8.116,12.0574,0;-7.616,11.1913,0;-5.884,12.1913,0;-6.384,13.0574,0;-3.3349,10.7763,0;-7.25,12.5574,0;-2.6519,9.7272,0;-1.9019,10.1603,0;-.7369,11.2763,0;-4.6519,14.9234,0;
DuplicatesChEBI183155_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183155_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183155_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183155_s0_p0.sdf