CompChem-Database: details for selected entry

ChEBI191320_s0_p7 (105158)

FormulaC39H77N2O7
MW686.05
InChIKeyRAKAWZJMWJKWRH-ZQTXHRQXNA-O
Entry_Date2023-11-01
Net_Charge1
Number_Atoms125
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds124
Rotat_Bonds39
Unbranched_Chain10
Chiral_Centers3
ONatoms9
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors6
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.11
logP7.5866
PSA149.8
MR201.447
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-324.09121
PM7_Total_Energy_ev-8267.62266
PM7_Electronic_Energy_ev-102052.74451
PM7_Dipole_Debye30.24926
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.954
PM7_LUMO_Energy_ev-3.351
PM7_COSMO_Area_square_ang715.46
PM7_COSMO_Volue_cubic_ang997.69
PM7_Electron_Affinity_ev3.351
PM7_Ionization_Energy_ev11.954
PM7_Energy_Gap_ev8.603
PM7_Global_Hardness_ev4.3015
PM7_Global_Softness_ev0.2324770428920144
PM7_Chemical_Potential_ev-7.6525
PM7_Electronigativity_ev7.6525
PM7_Back_Donation_Energy_ev-1.075375
PM7_Electrophilicity_ev6.807015721260026
OPENEYE_Name[(5~{S})-5-[[(3~{S})-3-hydroxy-14-methyl-pentadecanoyl]amino]-6-[2-[(2~{S})-2-hydroxy-13-methyl-tetradecanoyl]oxyethoxy]-6-oxo-hexyl]ammonium
SMILESC(=O)(CC(CCCCCCCCCCC(C)C)O)NC(C(=O)OCCOC(=O)C(CCCCCCCCCCC(C)C)O)CCCC[NH3+]
Canonical_SMILES[NH3+]CCCC[C@@H](C(=O)OCCOC(=O)[C@H](CCCCCCCCCCC(C)C)O)NC(=O)C[C@H](CCCCCCCCCCC(C)C)O
InChI1/C39H76N2O7/c1-32(2)23-17-13-9-5-7-11-15-19-25-34(42)31-37(44)41-35(26-21-22-28-40)38(45)47-29-30-48-39(46)36(43)27-20-16-12-8-6-10-14-18-24-33(3)4/h32-36,42-43H,5-31,40H2,1-4H3,(H,41,44)/p+1/fC39H77N2O7/h40-41H/q+1
InChI_3D1S/C39H76N2O7/c1-32(2)23-17-13-9-5-7-11-15-19-25-34(42)31-37(44)41-35(26-21-22-28-40)38(45)47-29-30-48-39(46)36(43)27-20-16-12-8-6-10-14-18-24-33(3)4/h32-36,42-43H,5-31,40H2,1-4H3,(H,41,44)/p+1/t34-,35-,36-/m0/s1
AuxInfo1/1/N:6,7,4,5,11,10,12,9,15,14,16,13,19,18,20,17,23,22,24,21,25,26,30,29,31,27,28,32,33,34,8,38,37,39,35,36,1,2,3,40,41,46,45,42,43,44,47,48/E:(1,2)(3,4)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s9;;s11;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;s25;s25;s21;s22;s23;s24;s26;;s33;s2s27;s3s28;s4s5s29;s6s7s30;s8s31;s32;s1s35;d1;d2;d3;s36;s39;s2s33;s3s34;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;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;s36;s37;s38;s39;s40;s40;s41;s45;s46;s40;/rC:;-.866,2.2321,0;-3.4641,5.7321,0;-13.3564,12.5981,0;-14.7224,12.2321,0;-7.366,-10.7583,0;-7,-12.1244,0;-.5,-.866,0;-8.6603,8.7321,0;-9.5263,9.2321,0;-4,-6.9282,0;-3.5,-6.0622,0;-7.7942,8.2321,0;-10.3923,9.7321,0;-4.5,-7.7942,0;-3,-5.1962,0;-6.9282,7.7321,0;-11.2583,10.2321,0;-5,-8.6603,0;-2.5,-4.3301,0;-6.0622,7.2321,0;-12.1244,10.7321,0;-5.5,-9.5263,0;-2,-3.4641,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;-5.1962,6.7321,0;-12.9904,11.2321,0;-6,-10.3923,0;-1.5,-2.5981,0;2,5.1962,0;-1.7321,3.7321,0;-2.5981,4.2321,0;0,1.7321,0;-4.3301,6.2321,0;-13.8564,11.7321,0;-6.5,-11.2583,0;-1,-1.7321,0;2.5,6.0622,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-2.5981,6.2321,0;-3.8301,7.0981,0;-1.866,-1.2321,0;-.866,3.2321,0;-3.4641,4.7321,0;-12.9234,12.3481,0;-13.7894,12.8481,0;-13.1064,13.0311,0;-14.4724,12.6651,0;-14.9724,11.799,0;-15.1554,12.4821,0;-7.116,-10.3253,0;-7.616,-11.1913,0;-7.799,-10.5083,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-.933,-.616,0;-.067,-1.116,0;-8.4103,9.1651,0;-8.9103,8.299,0;-9.2763,9.6651,0;-9.7763,8.799,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-7.5442,8.6651,0;-8.0442,7.799,0;-10.1423,10.1651,0;-10.6423,9.299,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-7.1782,7.299,0;-6.6782,8.1651,0;-11.0083,10.6651,0;-11.5083,9.799,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-6.3122,6.799,0;-5.8122,7.6651,0;-11.8744,11.1651,0;-12.3744,10.299,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-1.567,-3.7141,0;-2.433,-3.2141,0;1.433,3.2141,0;.567,3.7141,0;1.933,4.0801,0;1.067,4.5801,0;.933,2.3481,0;.067,2.8481,0;-5.4462,6.299,0;-4.9462,7.1651,0;-12.7404,11.6651,0;-13.2404,10.799,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.433,4.9462,0;1.567,5.4462,0;-1.9821,3.299,0;-1.482,4.1651,0;-2.3481,4.6651,0;-2.8481,3.799,0;.433,1.4821,0;-4.5801,5.799,0;-14.1064,11.299,0;-6.067,-11.5083,0;-.567,-1.9821,0;2.933,5.8122,0;2.067,6.3122,0;-1,.866,0;-3.3301,7.0981,0;-1.866,-.7321,0;2.75,6.4952,0;
DuplicatesChEBI191320_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191320_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191320_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191320_s0_p7.sdf