CompChem-Database: details for selected entry

ChEBI191303_s0 (105140)

FormulaC39H78NO8P
MW720.02
InChIKeyQIPBUWAWTWBGPP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds127
Rotat_Bonds40
Unbranched_Chain20
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP12.26
logP10.8537
PSA118.17
MR206.527
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-528.36089
PM7_Total_Energy_ev-8572.85726
PM7_Electronic_Energy_ev-100175.89196
PM7_Dipole_Debye17.05586
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.195
PM7_LUMO_Energy_ev-0.69
PM7_COSMO_Area_square_ang795.05
PM7_COSMO_Volue_cubic_ang1013.12
PM7_Electron_Affinity_ev0.69
PM7_Ionization_Energy_ev8.195
PM7_Energy_Gap_ev7.505
PM7_Global_Hardness_ev3.7525
PM7_Global_Softness_ev0.2664890073284477
PM7_Chemical_Potential_ev-4.4425
PM7_Electronigativity_ev4.4425
PM7_Back_Donation_Energy_ev-0.938125
PM7_Electrophilicity_ev2.629687708194537
OPENEYE_Name[(2~{R})-3-decanoyloxy-2-henicosanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=O)(CCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCC
InChI1/C39H78NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-13-11-9-7-2/h37H,6-36H2,1-5H3
InChI_3D1S/C39H78NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-13-11-9-7-2/h37H,6-36H2,1-5H3/p+1/t37-/m1/s1
AuxInfo1/0/N:4,3,5,6,7,11,10,15,14,19,18,23,22,25,27,29,31,33,34,32,30,28,26,24,20,21,16,17,12,13,8,9,35,36,37,38,39,1,2,40,42,43,41,44,45,47,48,46,49/E:(3,4,5)(43,44)/CRV:40+1,43-1/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s5s6s7s35;;d1;d2;;s1s37;s2s39;s36;s38;s41d44s47s48;s3;s3;s3;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;s35;s36;s36;s37;s37;s38;s38;s39;/rC:;-1.634,2.366,0;-4.5,-7.7942,0;-1.634,22.366,0;-10.5,.866,0;-9.5,-.134,0;-9.5,1.866,0;-.5,-.866,0;-1.634,3.366,0;-4,-6.9282,0;-1.634,21.366,0;-1,-1.7321,0;-1.634,4.366,0;-3.5,-6.0622,0;-1.634,20.366,0;-1.5,-2.5981,0;-1.634,5.366,0;-3,-5.1962,0;-1.634,19.366,0;-2,-3.4641,0;-1.634,6.366,0;-2.5,-4.3301,0;-1.634,18.366,0;-1.634,7.366,0;-1.634,17.366,0;-1.634,8.366,0;-1.634,16.366,0;-1.634,9.366,0;-1.634,15.366,0;-1.634,10.366,0;-1.634,14.366,0;-1.634,11.366,0;-1.634,13.366,0;-1.634,12.366,0;-8.5,.866,0;-7.5,.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-9.5,.866,0;-5.5,1.866,0;1,0,0;-.7679,1.866,0;-5.5,-.134,0;-.5,.866,0;-2.5,1.866,0;-6.5,.866,0;-4.5,.866,0;-5.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-2.134,22.366,0;-1.134,22.366,0;-1.634,22.866,0;-10.5,.366,0;-10.5,1.366,0;-11,.866,0;-10,-.134,0;-9,-.134,0;-9.5,-.634,0;-9,1.866,0;-10,1.866,0;-9.5,2.366,0;-.067,-1.116,0;-.933,-.616,0;-1.134,3.366,0;-2.134,3.366,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-1.134,21.366,0;-2.134,21.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.134,4.366,0;-2.134,4.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.134,20.366,0;-1.134,20.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.134,5.366,0;-2.134,5.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.134,19.366,0;-1.134,19.366,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.134,6.366,0;-2.134,6.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.134,18.366,0;-1.134,18.366,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,17.366,0;-1.134,17.366,0;-1.134,8.366,0;-2.134,8.366,0;-2.134,16.366,0;-1.134,16.366,0;-1.134,9.366,0;-2.134,9.366,0;-2.134,15.366,0;-1.134,15.366,0;-1.134,10.366,0;-2.134,10.366,0;-2.134,14.366,0;-1.134,14.366,0;-1.134,11.366,0;-2.134,11.366,0;-2.134,13.366,0;-1.134,13.366,0;-1.134,12.366,0;-2.134,12.366,0;-8.5,1.366,0;-8.5,.366,0;-7.5,.366,0;-7.5,1.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
DuplicatesChEBI191303_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191303_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191303_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191303_s0.sdf