CompChem-Database: details for selected entry

ChEBI188111_s0_p7 (102475)

FormulaC42H79NO9P
MW773.06
InChIKeyWXRCHXMWBCRFEC-NMTPLMFNNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms134
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds133
Rotat_Bonds44
Unbranched_Chain20
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.8
logP10.8185
PSA166.04
MR223.162
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-620.70449
PM7_Total_Energy_ev-9252.58163
PM7_Electronic_Energy_ev-116581.92893
PM7_Dipole_Debye33.90298
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.047
PM7_LUMO_Energy_ev2.211
PM7_COSMO_Area_square_ang773.64
PM7_COSMO_Volue_cubic_ang1082.42
PM7_Electron_Affinity_ev-2.211
PM7_Ionization_Energy_ev6.047
PM7_Energy_Gap_ev8.258
PM7_Global_Hardness_ev4.129
PM7_Global_Softness_ev0.2421893921046258
PM7_Chemical_Potential_ev-1.918
PM7_Electronigativity_ev1.918
PM7_Back_Donation_Energy_ev-1.03225
PM7_Electrophilicity_ev0.4454739646403488
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-3-octadecoxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCC)CC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI1/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40H,3-11,13,15-17,19,21-38,43H2,1-2H3,(H,45,46)(H,47,48)/p-1/fC42H79NO9P/h43H/q-1
InChI_3D1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,39-40H,3-11,13,15-17,19,21-38,43H2,1-2H3,(H,45,46)(H,47,48)/p+1/b14-12-,20-18-/t39-,40+/m1/s1
AuxInfo1/1/N:8,7,14,13,19,18,22,15,24,10,25,3,26,1,27,9,28,2,29,4,30,11,31,16,32,20,33,23,34,21,35,17,36,12,37,39,40,38,42,41,5,6,43,44,45,47,46,48,50,52,51,49,53/E:(45,46)(47,48)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s19;s20s21;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;;;;s6s38;s39s40;s41;d5;d6;;s6;;s5s42;s37s39;s38;s40;d46s48s51s52;s1;s2;s3;s4;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;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-6,8.6603,0;-1.3039,14.2583,0;2,-5.1962,0;-23.3205,.3923,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-5.5,7.7942,0;1.5,-4.3301,0;-22.4545,.8923,0;.5,-2.5981,0;-3,3.4641,0;-5,6.9282,0;1,-3.4641,0;-21.5885,1.3923,0;-3.5,4.3301,0;-4.5,6.0622,0;-20.7224,1.8923,0;-4,5.1962,0;-19.8564,2.3923,0;-18.9904,2.8923,0;-18.1244,3.3923,0;-17.2583,3.8923,0;-16.3923,4.3923,0;-15.5263,4.8923,0;-14.6603,5.3923,0;-13.7942,5.8923,0;-12.9282,6.3923,0;-12.0622,6.8923,0;-11.1961,7.3923,0;-10.3301,7.8923,0;-9.4641,8.3923,0;-8.5981,8.8923,0;-1.6699,12.8923,0;-6.866,9.8923,0;-5.134,10.8923,0;-.8038,13.3923,0;-6,10.3923,0;.0622,13.8923,0;-7,8.6603,0;-2.3039,14.2583,0;-2.9019,11.0263,0;-.8039,15.1244,0;-3.9019,12.7583,0;-5.5,9.5263,0;-7.732,9.3923,0;-2.5359,12.3923,0;-4.268,11.3923,0;-3.4019,11.8923,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-23.5705,.8253,0;-23.0705,-.0407,0;-23.7535,.1423,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-5.933,7.5442,0;-5.067,8.0442,0;1.933,-4.0801,0;1.067,-4.5801,0;-22.2045,.4593,0;-22.7045,1.3253,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-5.433,6.6782,0;-4.567,7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;-21.3385,.9593,0;-21.8385,1.8253,0;-3.067,4.5801,0;-3.933,4.0801,0;-4.933,5.8122,0;-4.067,6.3122,0;-20.4724,1.4593,0;-20.9724,2.3253,0;-3.567,5.4462,0;-4.433,4.9462,0;-19.6064,1.9593,0;-20.1064,2.8253,0;-18.7404,2.4593,0;-19.2404,3.3253,0;-17.8744,2.9593,0;-18.3744,3.8253,0;-17.0083,3.4593,0;-17.5083,4.3253,0;-16.1423,3.9593,0;-16.6423,4.8253,0;-15.2763,4.4593,0;-15.7763,5.3253,0;-14.4103,4.9593,0;-14.9103,5.8253,0;-13.5442,5.4593,0;-14.0442,6.3253,0;-12.6782,5.9593,0;-13.1782,6.8253,0;-11.8122,6.4593,0;-12.3122,7.3253,0;-10.9461,6.9593,0;-11.4461,7.8253,0;-10.0801,7.4593,0;-10.5801,8.3253,0;-9.2141,7.9593,0;-9.7141,8.8253,0;-8.3481,8.4593,0;-8.8481,9.3253,0;-1.9199,13.3253,0;-1.4199,12.4593,0;-7.116,10.3253,0;-6.616,9.4593,0;-4.884,10.4593,0;-5.384,11.3253,0;-.5538,12.9593,0;-6.25,10.8253,0;.3122,13.4593,0;-.1878,14.3253,0;.4952,14.1423,0;
DuplicatesChEBI188111_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188111_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188111_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188111_s0_p7.sdf