CompChem-Database: details for selected entry

ChEBI185095_s0_p0 (99760)

FormulaC48H84NO9P
MW850.17
InChIKeyIMPNVTNIOWYGKT-SJKWCCHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds142
Rotat_Bonds46
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.11
logP13.6802
PSA164.42
MR248.851
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-506.18566
PM7_Total_Energy_ev-10052.64873
PM7_Electronic_Energy_ev-134725.85272
PM7_Dipole_Debye2.99642
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.378
PM7_LUMO_Energy_ev-0.569
PM7_COSMO_Area_square_ang853.79
PM7_COSMO_Volue_cubic_ang1230.6
PM7_Electron_Affinity_ev0.569
PM7_Ionization_Energy_ev9.378
PM7_Energy_Gap_ev8.809
PM7_Global_Hardness_ev4.4045
PM7_Global_Softness_ev0.22704052673402203
PM7_Chemical_Potential_ev-4.9735
PM7_Electronigativity_ev4.9735
PM7_Back_Donation_Energy_ev-1.101125
PM7_Electrophilicity_ev2.8080034339879667
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-icosoxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C48H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,45-46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-44,49H2,1-2H3,(H,51,52)(H,53,54)/f/h51,53H
InChI_3D1S/C48H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(50)58-45(43-56-59(53,54)57-44-46(49)48(51)52)42-55-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,45-46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-44,49H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t45-,46+/m1/s1
AuxInfo1/1/N:15,16,22,25,11,26,9,27,20,28,7,29,5,30,18,31,3,32,1,33,17,34,2,4,35,19,36,6,37,8,38,21,39,10,40,12,41,23,42,24,43,45,46,44,48,47,13,14,49,50,51,53,52,54,56,58,57,55,59/E:(51,52)(53,54)/F:15,16,22,25,11,26,9,27,20,28,7,29,5,30,18,31,3,32,1,33,17,34,2,4,35,19,36,6,37,8,38,21,39,10,40,12,41,23,42,24,43,45,46,44,48,47,13,14,49,50,53,51,54,52,56,58,57,55,59/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13s23;s16;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;;;;s14s44;s45s46;s47;d13;d14;;s14;;s13s48;s43s45;s44;s46;d52s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s49;s49;s53;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-1.634,3.0981,0;-3,-1.7321,0;-1.634,4.0981,0;-5,-1.7321,0;.0981,5.0981,0;-5.5,-2.5981,0;.0981,6.0981,0;2.6962,7.5981,0;3.8301,2.634,0;-4.5,-4.3301,0;-6.5718,26.6506,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-.7679,4.5981,0;-5,-3.4641,0;.9641,6.5981,0;1.8301,7.0981,0;-6.0718,25.7846,0;-5.5718,24.9186,0;-5.0718,24.0526,0;-4.5718,23.1865,0;-4.0718,22.3205,0;-3.5718,21.4545,0;-3.0718,20.5885,0;-2.5718,19.7224,0;-2.0718,18.8564,0;-1.5718,17.9904,0;-1.0718,17.1244,0;-.5718,16.2583,0;-.0718,15.3923,0;.4282,14.5263,0;.9282,13.6603,0;1.4282,12.7942,0;1.9282,11.9282,0;2.4282,11.0622,0;2.9282,10.1962,0;4.1962,4,0;3.9282,8.4641,0;4.9282,6.7321,0;3.3301,3.5,0;4.4282,7.5981,0;2.4641,3,0;2.6962,8.5981,0;4.8301,2.634,0;6.4282,4.134,0;3.3301,1.768,0;6.7942,5.5,0;3.5622,7.0981,0;3.4282,9.3301,0;5.0622,4.5,0;5.4282,5.866,0;5.9282,5,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-1.201,2.8481,0;-2.75,-2.1651,0;-2.067,4.3481,0;-5.25,-1.299,0;.5311,4.8481,0;-6,-2.5981,0;-.3349,6.3481,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-6.1388,26.9006,0;-7.0048,26.4006,0;-6.8218,27.0837,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.75,3.0311,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-.5179,4.1651,0;-1.0179,5.0311,0;-4.567,-3.2141,0;-5.433,-3.7141,0;.7141,7.0311,0;1.2141,6.1651,0;1.5801,7.5311,0;2.0801,6.6651,0;-6.5048,25.5346,0;-5.6388,26.0346,0;-6.0048,24.6686,0;-5.1388,25.1686,0;-5.5048,23.8026,0;-4.6388,24.3026,0;-5.0048,22.9365,0;-4.1388,23.4365,0;-4.5048,22.0705,0;-3.6388,22.5705,0;-4.0048,21.2045,0;-3.1388,21.7045,0;-3.5048,20.3385,0;-2.6388,20.8385,0;-3.0048,19.4724,0;-2.1388,19.9724,0;-2.5048,18.6064,0;-1.6388,19.1064,0;-2.0048,17.7404,0;-1.1388,18.2404,0;-1.5048,16.8744,0;-.6388,17.3744,0;-1.0048,16.0083,0;-.1388,16.5083,0;-.5048,15.1423,0;.3612,15.6423,0;-.0048,14.2763,0;.8612,14.7763,0;.4952,13.4103,0;1.3612,13.9103,0;.9952,12.5442,0;1.8612,13.0442,0;1.4952,11.6782,0;2.3612,12.1782,0;1.9952,10.8122,0;2.8612,11.3122,0;2.4952,9.9462,0;3.3612,10.4462,0;4.4462,3.567,0;3.9462,4.433,0;4.3612,8.7141,0;3.4952,8.2141,0;4.4952,6.4821,0;5.3612,6.9821,0;3.0801,3.933,0;4.8612,7.8481,0;2.0311,3.25,0;2.4641,2.5,0;3.5801,1.3349,0;7.2272,5.25,0;
DuplicatesChEBI185095_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185095_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185095_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185095_s0_p0.sdf