CompChem-Database: details for selected entry

ChEBI184840_s0_p7 (99531)

FormulaC47H90NO8P
MW828.2
InChIKeyKSEPUTLMJDRARY-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds147
Rotat_Bonds47
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP14.43
logP12.3549
PSA122.61
MR245.814
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-519.76835
PM7_Total_Energy_ev-9717.09081
PM7_Electronic_Energy_ev-118918.29129
PM7_Dipole_Debye16.6209
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.154
PM7_LUMO_Energy_ev-0.615
PM7_COSMO_Area_square_ang928.26
PM7_COSMO_Volue_cubic_ang1294.42
PM7_Electron_Affinity_ev0.615
PM7_Ionization_Energy_ev8.154
PM7_Energy_Gap_ev7.539
PM7_Global_Hardness_ev3.7695
PM7_Global_Softness_ev0.26528717336516777
PM7_Chemical_Potential_ev-4.3845
PM7_Electronigativity_ev4.3845
PM7_Back_Donation_Energy_ev-0.942375
PM7_Electrophilicity_ev2.5499191205730205
OPENEYE_Name2-(dimethylammonio)ethyl [(2~{S})-3-[(~{Z})-hexadec-9-enoyl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate
SMILESC(=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH+](C)C)O)COC(=O)CCCCCCC/C=CCCCCCC
InChI1/C47H90NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2/h16,18-20,45H,5-15,17,21-44H2,1-4H3,(H,51,52)/f/h48H
InChI_3D1S/C47H90NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2/h16,18-20,45H,5-15,17,21-44H2,1-4H3,(H,51,52)/p+1/b18-16-,20-19-/t45-/m0/s1
AuxInfo1/1/N:8,7,9,10,18,17,26,25,33,27,35,19,29,11,21,1,13,2,3,4,14,22,30,36,38,40,12,42,20,41,28,39,34,37,31,32,23,24,15,16,43,44,45,46,47,5,6,48,49,50,51,52,53,55,56,54,57/E:(3,4)(51,52)/F:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19s25;s20;s21;s22;s23;s24;s26;s28s31;s29s33;s30;s32;s36;s37;s38;s39;s40s41;;s43;;;s45s46;s9s10s43;d5;d6;;;s5s45;s6s47;s44;s46;d51s52s55s56;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;/rC:;-.5,-.866,0;.2058,-21.0885,0;.7058,-20.2224,0;-6.0622,-5.2321,0;-6.2942,-8.0981,0;-3,5.1962,0;-7.7942,-21.0885,0;-13.3564,-11.5981,0;-14.7224,-11.232,0;-.5,.866,0;0,-1.7321,0;-.7942,-21.0885,0;.2058,-19.3564,0;-5.1962,-4.7321,0;-5.7942,-8.9641,0;-2.5,4.3301,0;-6.7942,-21.0885,0;-1,1.7321,0;-.866,-2.2321,0;-1.7942,-21.0885,0;-.2942,-18.4904,0;-4.3301,-4.2321,0;-5.2942,-9.8301,0;-2,3.4641,0;-5.7942,-21.0885,0;-1.5,2.5981,0;-1.7321,-2.7321,0;-2.7942,-21.0885,0;-.7942,-17.6244,0;-3.4641,-3.7321,0;-4.7942,-10.6962,0;-4.7942,-21.0885,0;-2.5981,-3.2321,0;-3.7942,-21.0885,0;-1.2942,-16.7583,0;-4.2942,-11.5622,0;-1.7942,-15.8923,0;-3.7942,-12.4282,0;-2.2942,-15.0263,0;-3.2942,-13.2942,0;-2.7942,-14.1603,0;-12.9904,-10.232,0;-12.1244,-9.732,0;-6.9282,-6.7321,0;-8.6603,-7.7321,0;-7.7942,-7.2321,0;-13.8564,-10.732,0;-6.9282,-4.7321,0;-5.7942,-7.2321,0;-9.8923,-9.5981,0;-10.8923,-7.866,0;-6.0622,-6.2321,0;-7.2942,-8.0981,0;-11.2583,-9.232,0;-9.5263,-8.232,0;-10.3923,-8.732,0;.5,0,0;-1,-.866,0;.4558,-21.5215,0;1.2058,-20.2224,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-7.7942,-20.5885,0;-7.7942,-21.5885,0;-8.2942,-21.0885,0;-12.9234,-11.3481,0;-13.7894,-11.8481,0;-13.1064,-12.0311,0;-14.4724,-11.6651,0;-14.9724,-10.799,0;-15.1554,-11.482,0;-.933,.616,0;-.067,1.116,0;.25,-2.1651,0;.433,-1.4821,0;-.7942,-20.5885,0;-.7942,-21.5885,0;-.2272,-19.6064,0;.6388,-19.1064,0;-5.4462,-4.299,0;-4.9462,-5.1651,0;-5.3612,-8.7141,0;-6.2272,-9.2141,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.7942,-21.5885,0;-6.7942,-20.5885,0;-.567,1.9821,0;-1.433,1.4821,0;-.616,-2.6651,0;-1.116,-1.799,0;-1.7942,-20.5885,0;-1.7942,-21.5885,0;-.7272,-18.7404,0;.1388,-18.2404,0;-4.5801,-3.799,0;-4.0801,-4.6651,0;-4.8612,-9.5801,0;-5.7272,-10.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.7942,-21.5885,0;-5.7942,-20.5885,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-2.7942,-20.5885,0;-2.7942,-21.5885,0;-1.2272,-17.8744,0;-.3612,-17.3744,0;-3.7141,-3.299,0;-3.2141,-4.1651,0;-4.3612,-10.4462,0;-5.2272,-10.9462,0;-4.7942,-21.5885,0;-4.7942,-20.5885,0;-2.3481,-3.6651,0;-2.8481,-2.799,0;-3.7942,-20.5885,0;-3.7942,-21.5885,0;-1.7272,-17.0083,0;-.8612,-16.5083,0;-3.8612,-11.3122,0;-4.7272,-11.8122,0;-2.2272,-16.1423,0;-1.3612,-15.6423,0;-3.3612,-12.1782,0;-4.2272,-12.6782,0;-2.7272,-15.2763,0;-1.8612,-14.7763,0;-2.8612,-13.0442,0;-3.7272,-13.5442,0;-3.2272,-14.4103,0;-2.3612,-13.9103,0;-12.7404,-10.6651,0;-13.2404,-9.799,0;-12.3744,-9.299,0;-11.8744,-10.1651,0;-7.1782,-6.299,0;-6.6782,-7.1651,0;-8.4103,-8.1651,0;-8.9103,-7.299,0;-8.0442,-6.799,0;-14.1064,-10.299,0;
DuplicatesChEBI184840_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184840_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184840_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184840_s0_p7.sdf