CompChem-Database: details for selected entry

ChEBI180870_s0_p0 (96651)

FormulaC41H78NO7P
MW728.04
InChIKeyMPCVLWFEQHTFHH-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds127
Rotat_Bonds41
Unbranched_Chain19
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.64
logP12.906
PSA127.12
MR214.852
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-471.77485
PM7_Total_Energy_ev-8522.62942
PM7_Electronic_Energy_ev-108165.88854
PM7_Dipole_Debye2.41825
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.233
PM7_LUMO_Energy_ev-0.4
PM7_COSMO_Area_square_ang715.38
PM7_COSMO_Volue_cubic_ang1076.14
PM7_Electron_Affinity_ev0.4
PM7_Ionization_Energy_ev9.233
PM7_Energy_Gap_ev8.833
PM7_Global_Hardness_ev4.4165
PM7_Global_Softness_ev0.22642363862787274
PM7_Chemical_Potential_ev-4.8165
PM7_Electronigativity_ev4.8165
PM7_Back_Donation_Energy_ev-1.104125
PM7_Electrophilicity_ev2.6263638910902296
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-hexadec-1-enoxy]propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC
InChI1/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)47-38-40(39-49-50(44,45)48-37-35-42)46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,33,36,40H,3-10,12,14-16,18,20-32,34-35,37-39,42H2,1-2H3,(H,44,45)/f/h44H
InChI_3D1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)47-38-40(39-49-50(44,45)48-37-35-42)46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,33,36,40H,3-10,12,14-16,18,20-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,36-33-/t40-/m1/s1
AuxInfo1/1/N:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,36,2,34,4,12,18,23,32,27,28,31,24,29,19,25,13,20,5,14,37,6,38,39,40,41,7,42,43,44,45,46,47,48,49,50/E:(44,45)/F:8,9,15,16,21,22,17,26,11,30,3,33,1,35,10,36,2,34,4,12,18,23,32,27,28,31,24,29,19,25,13,20,5,14,37,6,38,39,40,41,7,42,43,45,44,46,47,48,49,50/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s4;s5;s7;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27s29;s28;s30;s32;s33;s34s35;;s37;;;s39s40;s37;d7;;;s6s41;s7s39;s38;s40;d44s45s48s49;s1;s2;s3;s4;s5;s6;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;s42;s42;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-4.9019,13.4904,0;-5.768,12.9904,0;-7,10.3923,0;2,-5.1962,0;7.2224,6.4904,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-4.0359,12.9904,0;-6.5,9.5263,0;1.5,-4.3301,0;6.3564,6.9904,0;.5,-2.5981,0;-3,3.4641,0;-3.1699,12.4904,0;-6,8.6603,0;1,-3.4641,0;5.4904,7.4904,0;-3.5,4.3301,0;-2.3038,11.9904,0;-5.5,7.7942,0;4.6244,7.9904,0;-4,5.1962,0;-1.4378,11.4904,0;-5,6.9282,0;3.7583,8.4904,0;-4.5,6.0622,0;-.5718,10.9904,0;2.8923,8.9904,0;.2942,10.4904,0;2.0263,9.4904,0;1.1603,9.9904,0;-6.4019,17.0885,0;-7.268,16.5885,0;-7,12.1244,0;-8,13.8564,0;-7.5,12.9904,0;-5.5359,17.5885,0;-8,10.3923,0;-9.5,16.4545,0;-9.866,15.0885,0;-6.634,13.4904,0;-6.5,11.2583,0;-8.134,16.0885,0;-8.5,14.7224,0;-9,15.5885,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-4.9019,13.9904,0;-5.768,12.4904,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;6.9724,6.0574,0;7.4724,6.9234,0;7.6554,6.2404,0;-.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;-4.2859,12.5574,0;-3.7859,13.4234,0;-6.933,9.2763,0;-6.067,9.7763,0;1.933,-4.0801,0;1.067,-4.5801,0;6.6064,7.4234,0;6.1064,6.5574,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-3.4199,12.0574,0;-2.9199,12.9234,0;-6.433,8.4103,0;-5.567,8.9103,0;1.433,-3.2141,0;.567,-3.7141,0;5.7404,7.9234,0;5.2404,7.0574,0;-3.067,4.5801,0;-3.933,4.0801,0;-2.5538,11.5574,0;-2.0538,12.4234,0;-5.933,7.5442,0;-5.067,8.0442,0;4.8744,8.4234,0;4.3744,7.5574,0;-3.567,5.4462,0;-4.433,4.9462,0;-1.6878,11.0574,0;-1.1878,11.9234,0;-5.433,6.6782,0;-4.567,7.1782,0;4.0083,8.9234,0;3.5083,8.0574,0;-4.067,6.3122,0;-4.933,5.8122,0;-.8218,10.5574,0;-.3218,11.4234,0;3.1423,9.4234,0;2.6423,8.5574,0;.0442,10.0574,0;.5442,10.9234,0;2.2763,9.9234,0;1.7763,9.0574,0;.9103,9.5574,0;1.4103,10.4234,0;-6.1519,16.6554,0;-6.6519,17.5215,0;-7.518,17.0215,0;-7.018,16.1554,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.567,14.1064,0;-8.433,13.6064,0;-7.933,12.7404,0;-5.1029,17.3385,0;-5.5359,18.0885,0;-10.299,15.3385,0;
DuplicatesChEBI180870_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180870_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180870_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180870_s0_p0.sdf