CompChem-Database: details for selected entry

ChEBI191338_s0 (105172)

FormulaC41H84NO7P
MW734.09
InChIKeyXICKKYKPOSFLFP-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms135
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds134
Rotat_Bonds42
Unbranched_Chain18
Chiral_Centers1
ONatoms8
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP13.82
logP12.1073
PSA101.1
MR215.941
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-488.51378
PM7_Total_Energy_ev-8603.76461
PM7_Electronic_Energy_ev-103229.83124
PM7_Dipole_Debye16.56816
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.994
PM7_LUMO_Energy_ev-0.681
PM7_COSMO_Area_square_ang837.63
PM7_COSMO_Volue_cubic_ang1070.03
PM7_Electron_Affinity_ev0.681
PM7_Ionization_Energy_ev7.994
PM7_Energy_Gap_ev7.313
PM7_Global_Hardness_ev3.6565
PM7_Global_Softness_ev0.2734855736359907
PM7_Chemical_Potential_ev-4.3375
PM7_Electronigativity_ev4.3375
PM7_Back_Donation_Energy_ev-0.914125
PM7_Electrophilicity_ev2.5726659715575004
OPENEYE_Name[(2~{R})-2-heptadecanoyloxy-3-hexadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=O)(CCCCCCCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C41H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42(3,4)5)38-46-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3
InChI_3D1S/C41H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42(3,4)5)38-46-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/p+1/t40-/m1/s1
AuxInfo1/0/N:2,3,4,5,6,8,9,11,12,14,15,17,18,20,21,23,24,26,27,28,29,25,30,22,31,19,32,16,33,13,34,10,35,7,36,37,38,39,40,41,1,42,44,43,45,47,48,49,46,50/E:(3,4,5)(44,45)/CRV:42+1,44-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;s27;s29;s30;s31;s32;s33;s34;;s35;s36;;;s39s40;s4s5s6s36;;d1;;s1s41;s37s39;s38;s40;s43d45s48s49;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;s39;s40;s40;s41;/rC:;-8,-13.8564,0;15.5885,-7.2679,0;2.634,8.2942,0;3,6.9282,0;1.268,7.9282,0;-.5,-.866,0;-7.5,-12.9904,0;14.7224,-6.7679,0;-1,-1.7321,0;-7,-12.1244,0;13.8564,-6.2679,0;-1.5,-2.5981,0;-6.5,-11.2583,0;12.9904,-5.7679,0;-2,-3.4641,0;-6,-10.3923,0;12.1244,-5.2679,0;-2.5,-4.3301,0;-5.5,-9.5263,0;11.2583,-4.7679,0;-3,-5.1962,0;-5,-8.6603,0;10.3923,-4.2679,0;-3.5,-6.0622,0;-4.5,-7.7942,0;9.5263,-3.7679,0;-4,-6.9282,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;1.634,6.5622,0;2.5981,.2321,0;1.134,5.6962,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;2.134,7.4282,0;-.732,4.4641,0;1,0,0;1,3.4641,0;-.5,.866,0;1.7321,.7321,0;.634,4.8301,0;-.366,3.0981,0;.134,3.9641,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-8.25,-14.2894,0;15.3385,-7.701,0;15.8385,-6.8349,0;16.0215,-7.5179,0;2.201,8.5442,0;3.067,8.0442,0;2.884,8.7272,0;3.25,7.3612,0;2.75,6.4952,0;3.433,6.6782,0;1.018,7.4952,0;1.518,8.3612,0;.8349,8.1782,0;-.933,-.616,0;-.067,-1.116,0;-7.067,-13.2404,0;-7.933,-12.7404,0;14.9724,-6.3349,0;14.4724,-7.201,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.567,-12.3744,0;-7.433,-11.8744,0;14.1064,-5.8349,0;13.6064,-6.701,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-6.067,-11.5083,0;-6.933,-11.0083,0;13.2404,-5.3349,0;12.7404,-6.201,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.567,-10.6423,0;-6.433,-10.1423,0;12.3744,-4.8349,0;11.8744,-5.701,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.067,-9.7763,0;-5.933,-9.2763,0;11.5083,-4.3349,0;11.0083,-5.201,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;10.1423,-4.701,0;10.6423,-3.8349,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;9.2763,-4.201,0;9.7763,-3.3349,0;-4.433,-6.6782,0;-3.567,-7.1782,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.067,6.3122,0;1.201,6.8122,0;2.3481,-.201,0;2.8481,.6651,0;1.567,5.4462,0;.701,5.9462,0;1.116,1.6651,0;.616,.799,0;-1.299,2.4821,0;-1.116,1.799,0;.25,2.1651,0;
DuplicatesChEBI191338_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191338_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191338_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191338_s0.sdf