CompChem-Database: details for selected entry

ChEBI183654_s0 (98444)

FormulaC48H97NO8P
MW847.27
InChIKeyUKDDQGWMHWQMBI-FQKNOZRFNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms155
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds154
Rotat_Bonds41
Unbranched_Chain3
Chiral_Centers7
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP15.45
logP13.2118
PSA118.17
MR249.79
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-477.5442
PM7_Total_Energy_ev-9931.02105
PM7_Electronic_Energy_ev-148688.77229
PM7_Dipole_Debye25.99094
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.118
PM7_LUMO_Energy_ev-3.881
PM7_COSMO_Area_square_ang818.54
PM7_COSMO_Volue_cubic_ang1246.48
PM7_Electron_Affinity_ev3.881
PM7_Ionization_Energy_ev12.118
PM7_Energy_Gap_ev8.237
PM7_Global_Hardness_ev4.1185
PM7_Global_Softness_ev0.24280684715308973
PM7_Chemical_Potential_ev-7.9995
PM7_Electronigativity_ev7.9995
PM7_Back_Donation_Energy_ev-1.029625
PM7_Electrophilicity_ev7.768847911861115
OPENEYE_Name2-[hydroxy-[(2~{R})-2-[(3~{S},7~{S},11~{S})-3,7,11,15-tetramethylhexadecanoyl]oxy-3-[(3~{R},7~{R},11~{R})-3,7,11,15-tetramethylhexadecanoyl]oxy-propoxy]phosphoryl]oxyethyl-trimethyl-ammonium
SMILESC(=O)(CC(C)CCCC(C)CCCC(C)CCCC(C)C)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
Canonical_SMILESC[C@@H](CCC[C@H](CC(=O)OC[C@@H](OC(=O)C[C@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C)CO[P@](=O)(OCC[N+](C)(C)C)O)C)CCC[C@@H](CCCC(C)C)C
InChI1/C48H96NO8P/c1-38(2)20-14-22-40(5)24-16-26-42(7)28-18-30-44(9)34-47(50)54-36-46(37-56-58(52,53)55-33-32-49(11,12)13)57-48(51)35-45(10)31-19-29-43(8)27-17-25-41(6)23-15-21-39(3)4/h38-46H,14-37H2,1-13H3/p+1/fC48H97NO8P/h52H/q+1
InChI_3D1S/C48H96NO8P/c1-38(2)20-14-22-40(5)24-16-26-42(7)28-18-30-44(9)34-47(50)54-36-46(37-56-58(52,53)55-33-32-49(11,12)13)57-48(51)35-45(10)31-19-29-43(8)27-17-25-41(6)23-15-21-39(3)4/h38-46H,14-37H2,1-13H3/p+1/t40-,41+,42-,43+,44-,45+,46-/m1/s1
AuxInfo1/1/N:3,4,5,6,9,10,11,12,7,8,13,14,15,18,19,22,23,20,21,24,25,28,29,32,33,34,35,30,31,26,27,36,37,16,17,38,39,40,41,44,45,46,47,42,43,48,1,2,49,50,51,52,53,54,56,57,55,58/E:(1,2)(3,4)(11,12,13)(52,53)/F:3,4,5,6,9,10,11,12,7,8,13,14,15,18,19,22,23,20,21,24,25,28,29,32,33,34,35,30,31,26,27,36,37,16,17,38,39,40,41,44,45,46,47,42,43,48,1,2,49,50,51,53,52,54,56,57,55,58/E:(1,2)(3,4)(11,12,13)/CRV:49+1,53-1/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s1;s2;;;;;;;s18;s19;s20;s21;s18;s19;s20;s21;s22;s23;s22;s23;;s36;;;s3s4s24;s5s6s25;s7s16s26;s8s17s27;s9s28s32;s10s29s33;s11s30s34;s12s31s35;s38s39;s13s14s15s36;d1;d2;;;s1s38;s2s48;s37;s39;d52s53s56s57;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;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;s41;s42;s43;s44;s45;s46;s47;s48;s53;/rC:;-3.366,2.366,0;-7.866,-11.6244,0;-7.5,-12.9904,0;-4.366,16.366,0;-3.366,17.366,0;-1.866,-1.2321,0;-2.366,4.366,0;-4.134,-9.1603,0;-4.366,12.366,0;-2.134,-5.6962,0;-4.366,8.366,0;-5.5,-4.134,0;-4.5,-3.134,0;-6.5,-3.134,0;-.5,-.866,0;-3.366,3.366,0;-6,-10.3923,0;-3.366,14.366,0;-2,-3.4641,0;-3.366,6.366,0;-4,-6.9282,0;-3.366,10.366,0;-6.5,-11.2583,0;-3.366,15.366,0;-1.5,-2.5981,0;-3.366,5.366,0;-5.5,-9.5263,0;-3.366,13.366,0;-2.5,-4.3301,0;-3.366,7.366,0;-4.5,-7.7942,0;-3.366,11.366,0;-3.5,-6.0622,0;-3.366,9.366,0;-5.5,-2.134,0;-5.5,-1.134,0;-1.5,.866,0;-3.5,.866,0;-7,-12.1244,0;-3.366,16.366,0;-1,-1.7321,0;-3.366,4.366,0;-5,-8.6603,0;-3.366,12.366,0;-3,-5.1962,0;-3.366,8.366,0;-2.5,.866,0;-5.5,-3.134,0;1,0,0;-4.2321,1.866,0;-6.5,.866,0;-5.5,1.866,0;-.5,.866,0;-2.5,1.866,0;-5.5,-.134,0;-4.5,.866,0;-5.5,.866,0;-7.616,-11.1913,0;-8.116,-12.0574,0;-8.299,-11.3744,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-4.366,15.866,0;-4.366,16.866,0;-4.866,16.366,0;-3.866,17.366,0;-2.866,17.366,0;-3.366,17.866,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-2.366,4.866,0;-2.366,3.866,0;-1.866,4.366,0;-3.884,-8.7272,0;-4.384,-9.5933,0;-3.701,-9.4103,0;-4.366,12.866,0;-4.366,11.866,0;-4.866,12.366,0;-1.884,-5.2631,0;-2.384,-6.1292,0;-1.701,-5.9462,0;-4.366,8.866,0;-4.366,7.866,0;-4.866,8.366,0;-6,-4.134,0;-5,-4.134,0;-5.5,-4.634,0;-4.5,-3.634,0;-4.5,-2.634,0;-4,-3.134,0;-6.5,-2.634,0;-6.5,-3.634,0;-7,-3.134,0;-.933,-.616,0;-.067,-1.116,0;-3.866,3.366,0;-2.866,3.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-2.866,14.366,0;-3.866,14.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.866,6.366,0;-2.866,6.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.866,10.366,0;-3.866,10.366,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-3.866,15.366,0;-2.866,15.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.866,5.366,0;-3.866,5.366,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-2.866,13.366,0;-3.866,13.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-3.866,7.366,0;-2.866,7.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.866,11.366,0;-2.866,11.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.866,9.366,0;-2.866,9.366,0;-6,-2.134,0;-5,-2.134,0;-5,-1.134,0;-6,-1.134,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-6.567,-12.3744,0;-2.866,16.366,0;-.567,-1.9821,0;-3.866,4.366,0;-5.433,-8.4103,0;-2.866,12.366,0;-3.433,-4.9462,0;-2.866,8.366,0;-2.5,.366,0;-5.933,2.116,0;
DuplicatesChEBI183654_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183654_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183654_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183654_s0.sdf