CompChem-Database: details for selected entry

ChEBI178366_s0 (94500)

FormulaC37H72NO8P
MW689.95
InChIKeyCPPUJMJNWVHMDJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms120
Number_Heavy_Atoms47
Number_Rings0
Number_Bonds119
Rotat_Bonds38
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.69
logP9.8495
PSA118.17
MR196.439
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-483.79765
PM7_Total_Energy_ev-8244.89578
PM7_Electronic_Energy_ev-89539.33891
PM7_Dipole_Debye15.74726
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.25
PM7_LUMO_Energy_ev-0.728
PM7_COSMO_Area_square_ang779.79
PM7_COSMO_Volue_cubic_ang953.35
PM7_Electron_Affinity_ev0.728
PM7_Ionization_Energy_ev8.25
PM7_Energy_Gap_ev7.522
PM7_Global_Hardness_ev3.761
PM7_Global_Softness_ev0.2658867322520606
PM7_Chemical_Potential_ev-4.489
PM7_Electronigativity_ev4.489
PM7_Back_Donation_Energy_ev-0.94025
PM7_Electrophilicity_ev2.678957856952938
OPENEYE_Name[(2~{R})-3-octadecanoyloxy-2-undec-10-enoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC=C)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C37H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3,4)5)46-37(40)30-28-26-23-15-13-11-9-7-2/h7,35H,2,6,8-34H2,1,3-5H3
InChI_3D1S/C37H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38(3,4)5)46-37(40)30-28-26-23-15-13-11-9-7-2/h7,35H,2,6,8-34H2,1,3-5H3/p+1/t35-/m1/s1
AuxInfo1/0/N:5,1,6,7,8,12,2,16,9,20,13,24,17,26,21,28,30,32,31,29,27,25,23,22,18,19,14,15,10,11,33,34,35,36,37,3,4,38,40,41,39,42,43,45,46,44,47/E:(3,4,5)(41,42)/CRV:38+1,41-1/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29;s30s31;;s33;;;s35s36;s6s7s8s33;;d3;d4;;s3s35;s4s37;s34;s36;s39d42s45s46;s1;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;/rC:;1,0,0;-6.9282,5,0;-4.0622,5.2321,0;-15.4282,-9.7224,0;-.9282,13.6603,0;-2.2942,13.2942,0;-.5622,12.2942,0;1.5,.866,0;-7.4282,4.134,0;-3.1962,4.7321,0;-14.9282,-8.8564,0;.634,1.366,0;-7.9282,3.2679,0;-2.3301,4.2321,0;-14.4282,-7.9904,0;-.2321,1.866,0;-8.4282,2.4019,0;-1.4641,3.7321,0;-13.9282,-7.1244,0;-1.0981,2.366,0;-8.9282,1.5359,0;-1.9641,2.866,0;-13.4282,-6.2583,0;-9.4282,.6699,0;-12.9282,-5.3923,0;-9.9282,-.1962,0;-12.4282,-4.5263,0;-10.4282,-1.0622,0;-11.9282,-3.6603,0;-10.9282,-1.9282,0;-11.4282,-2.7942,0;-1.9282,11.9282,0;-2.4282,11.0622,0;-5.4282,5.866,0;-4.4282,7.5981,0;-4.9282,6.7321,0;-1.4282,12.7942,0;-2.5622,8.8301,0;-7.4282,5.866,0;-4.9282,4.7321,0;-4.2942,9.8301,0;-5.9282,5,0;-4.0622,6.2321,0;-2.9282,10.1962,0;-3.9282,8.4641,0;-3.4282,9.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;-15.8612,-9.4724,0;-14.9952,-9.9724,0;-15.6782,-10.1555,0;-.4952,13.4103,0;-1.3612,13.9103,0;-.6782,14.0933,0;-2.0442,13.7272,0;-2.5442,12.8612,0;-2.7272,13.5442,0;-.8122,11.8612,0;-.3122,12.7272,0;-.1292,12.0442,0;1.933,.616,0;1.75,1.299,0;-7.8612,4.384,0;-6.9952,3.884,0;-3.4462,4.299,0;-2.9462,5.1651,0;-14.4952,-9.1064,0;-15.3612,-8.6064,0;.884,1.799,0;.384,.933,0;-8.3612,3.5179,0;-7.4952,3.0179,0;-2.5801,3.799,0;-2.0801,4.6651,0;-13.9952,-8.2404,0;-14.8612,-7.7404,0;.0179,2.299,0;-.4821,1.433,0;-8.8612,2.6519,0;-7.9952,2.1519,0;-1.2141,4.1651,0;-1.0311,3.4821,0;-13.4952,-7.3744,0;-14.3612,-6.8744,0;-.8481,2.799,0;-1.3481,1.933,0;-9.3612,1.7859,0;-8.4952,1.2859,0;-2.2141,2.433,0;-2.3971,3.116,0;-12.9952,-6.5083,0;-13.8612,-6.0083,0;-9.8612,.9199,0;-8.9952,.4199,0;-12.4952,-5.6423,0;-13.3612,-5.1423,0;-10.3612,.0538,0;-9.4952,-.4462,0;-11.9952,-4.7763,0;-12.8612,-4.2763,0;-10.8612,-.8122,0;-9.9952,-1.3122,0;-11.4952,-3.9103,0;-12.3612,-3.4103,0;-11.3612,-1.6782,0;-10.4952,-2.1782,0;-10.9952,-3.0442,0;-11.8612,-2.5442,0;-1.4952,11.6782,0;-2.3612,12.1782,0;-2.8612,11.3122,0;-1.9952,10.8122,0;-5.8612,6.116,0;-4.9952,5.616,0;-3.9952,7.3481,0;-4.8612,7.8481,0;-5.3612,6.9821,0;
DuplicatesChEBI178366_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178366_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178366_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178366_s0.sdf