CompChem-Database: details for selected entry

ChEBI187601_s0_p0 (102010)

FormulaC40H76NO9P
MW746.02
InChIKeySPIGMOHFOCAURT-BPGVPZAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds126
Rotat_Bonds42
Unbranched_Chain18
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP8.77
logP11.4554
PSA164.42
MR212.291
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-570.07127
PM7_Total_Energy_ev-8964.11353
PM7_Electronic_Energy_ev-112141.6691
PM7_Dipole_Debye2.61986
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.513
PM7_LUMO_Energy_ev-0.546
PM7_COSMO_Area_square_ang720.89
PM7_COSMO_Volue_cubic_ang1028.77
PM7_Electron_Affinity_ev0.546
PM7_Ionization_Energy_ev9.513
PM7_Energy_Gap_ev8.967
PM7_Global_Hardness_ev4.4835
PM7_Global_Softness_ev0.2230400356864057
PM7_Chemical_Potential_ev-5.0295
PM7_Electronigativity_ev5.0295
PM7_Back_Donation_Energy_ev-1.120875
PM7_Electrophilicity_ev2.8209959016393444
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-hexadecoxy-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C40H76NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(42)50-37(35-48-51(45,46)49-36-38(41)40(43)44)34-47-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,37-38H,3-10,12,14-16,18,20-36,41H2,1-2H3,(H,43,44)(H,45,46)/f/h43,45H
InChI_3D1S/C40H76NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(42)50-37(35-48-51(45,46)49-36-38(41)40(43)44)34-47-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,37-38H,3-10,12,14-16,18,20-36,41H2,1-2H3,(H,43,44)(H,45,46)/b13-11-,19-17-/t37-,38+/m1/s1
AuxInfo1/1/N:7,8,13,14,18,19,15,22,10,24,3,25,1,26,9,27,2,28,4,11,29,16,30,20,31,23,32,21,33,17,34,12,35,37,38,36,40,39,5,6,41,42,43,45,44,46,48,50,49,47,51/E:(43,44)(45,46)/F:7,8,13,14,18,19,15,22,10,24,3,25,1,26,9,27,2,28,4,11,29,16,30,20,31,23,32,21,33,17,34,12,35,37,38,36,40,39,5,6,41,42,45,43,46,44,48,50,49,47,51/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s19;s20s21;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;;;;s6s36;s37s38;s39;d5;d6;;s6;;s5s40;s35s37;s36;s38;d44s46s49s50;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;s40;s41;s41;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,8.6603,0;-1.0359,9.7942,0;2,-5.1962,0;-21.5885,1.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-5.5,7.7942,0;1.5,-4.3301,0;-20.7224,1.8923,0;.5,-2.5981,0;-3,3.4641,0;-5,6.9282,0;1,-3.4641,0;-19.8564,2.3923,0;-3.5,4.3301,0;-4.5,6.0622,0;-18.9904,2.8923,0;-4,5.1962,0;-18.1244,3.3923,0;-17.2583,3.8923,0;-16.3923,4.3923,0;-15.5263,4.8923,0;-14.6603,5.3923,0;-13.7942,5.8923,0;-12.9282,6.3923,0;-12.0622,6.8923,0;-11.1961,7.3923,0;-10.3301,7.8923,0;-9.4641,8.3923,0;-8.5981,8.8923,0;-2.4019,10.1603,0;-6.866,9.8923,0;-5.134,10.8923,0;-1.9019,9.2942,0;-6,10.3923,0;-1.4019,8.4282,0;-7,8.6603,0;-1.0359,10.7942,0;-2.5359,12.3923,0;-.1699,9.2942,0;-3.9019,12.7583,0;-5.5,9.5263,0;-7.732,9.3923,0;-2.9019,11.0263,0;-4.268,11.3923,0;-3.4019,11.8923,0;.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;-21.8385,1.8253,0;-21.3385,.9593,0;-22.0215,1.1423,0;-.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;-5.933,7.5442,0;-5.067,8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;-20.4724,1.4593,0;-20.9724,2.3253,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.433,6.6782,0;-4.567,7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;-19.6064,1.9593,0;-20.1064,2.8253,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.933,5.8122,0;-4.067,6.3122,0;-18.7404,2.4593,0;-19.2404,3.3253,0;-3.567,5.4462,0;-4.433,4.9462,0;-17.8744,2.9593,0;-18.3744,3.8253,0;-17.0083,3.4593,0;-17.5083,4.3253,0;-16.1423,3.9593,0;-16.6423,4.8253,0;-15.2763,4.4593,0;-15.7763,5.3253,0;-14.4103,4.9593,0;-14.9103,5.8253,0;-13.5442,5.4593,0;-14.0442,6.3253,0;-12.6782,5.9593,0;-13.1782,6.8253,0;-11.8122,6.4593,0;-12.3122,7.3253,0;-10.9461,6.9593,0;-11.4461,7.8253,0;-10.0801,7.4593,0;-10.5801,8.3253,0;-9.2141,7.9593,0;-9.7141,8.8253,0;-8.3481,8.4593,0;-8.8481,9.3253,0;-1.9689,10.4103,0;-2.8349,9.9103,0;-7.116,10.3253,0;-6.616,9.4593,0;-4.884,10.4593,0;-5.384,11.3253,0;-2.3349,9.0442,0;-6.25,10.8253,0;-1.6519,7.9952,0;-.9019,8.4282,0;.2631,9.5442,0;-3.6519,13.1913,0;
DuplicatesChEBI187601_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187601_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187601_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187601_s0_p0.sdf