CompChem-Database: details for selected entry

ChEBI18239_s0 (6907)

FormulaC50H84O7P2
MW859.16
InChIKeyFSCYHDCTHRVSKN-QVVMWCOZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds142
Rotat_Bonds35
Unbranched_Chain3
Chiral_Centers0
ONatoms7
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors3
OpenEye_HB_Acceptors2
Lipinski_HB_Donors3
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP9.56
logP16.7174
PSA132.91
MR260.706
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-488.62064
PM7_Total_Energy_ev-9699.81182
PM7_Electronic_Energy_ev-141990.07511
PM7_Dipole_Debye2.69921
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.911
PM7_LUMO_Energy_ev-1.427
PM7_COSMO_Area_square_ang729.39
PM7_COSMO_Volue_cubic_ang1260.66
PM7_Electron_Affinity_ev1.427
PM7_Ionization_Energy_ev8.911
PM7_Energy_Gap_ev7.484
PM7_Global_Hardness_ev3.742
PM7_Global_Softness_ev0.2672367717797969
PM7_Chemical_Potential_ev-5.169
PM7_Electronigativity_ev5.169
PM7_Back_Donation_Energy_ev-0.9355
PM7_Electrophilicity_ev3.570090994120791
OPENEYE_Name[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{Z},34~{Z})-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] phosphono hydrogen phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C)C)C)C)C)C)C
Canonical_SMILESC/C(=C/CC/C(=CCC/C(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(OP(=O)(O)O)O)/C)/C)/C)/C)/CC/C=C(CC/C=C(CC/C=C(CC/C=C(CCC=C(C)C)/C)/C)/C)/C
InChI1/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/f/h51-52,54H
InChI_3D1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/b42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37+,50-39+
AuxInfo1/1/N:21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,42,2,43,3,44,4,45,5,46,6,47,7,48,8,49,9,50,10,41,11,12,13,14,15,16,17,18,19,20,51,53,54,52,55,56,57,58,59/E:(1,2)(51,52,53)(54,55)/F:21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,42,2,43,3,44,4,45,5,46,6,47,7,48,8,49,9,50,10,41,11,12,13,14,15,16,17,18,19,20,53,54,51,55,52,56,57,58,59/E:(1,2)(51,52)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12s32;s13s33;s14s34;s15s35;s16s36;s17s37;s18s38;s19s39;s20s40;;;;;;s41;;d51s53s54s57;d52s55s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;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;s47;s48;s48;s49;s49;s50;s50;s53;s54;s55;/rC:;-1,3.4641,0;-3.5,6.0622,0;-4.5,9.5263,0;-5.5,12.9904,0;-6.5,16.4545,0;-7.5,19.9186,0;-8.5,23.3827,0;-9.5,26.8468,0;-12,29.4449,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-5,8.6603,0;-6,12.1244,0;-7,15.5885,0;-8,19.0526,0;-9,22.5167,0;-10,25.9808,0;-11,29.4449,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-2,6.9282,0;-6,8.6603,0;-7,12.1244,0;-8,15.5885,0;-9,19.0526,0;-10,22.5167,0;-11,25.9808,0;-10.5,30.3109,0;-.5,.866,0;-1.5,4.3301,0;-4,6.9282,0;-5,10.3923,0;-6,13.8564,0;-7,17.3205,0;-8,20.7846,0;-9,24.2487,0;-10,27.7128,0;-12.5,28.5788,0;-1,1.7321,0;-2,5.1962,0;-4.5,7.7942,0;-5.5,11.2583,0;-6.5,14.7224,0;-7.5,18.1865,0;-8.5,21.6506,0;-9.5,25.1147,0;-10.5,28.5788,0;-16.0981,28.3468,0;-12.634,26.3468,0;-14.732,28.7128,0;-15.732,26.9808,0;-14,25.9808,0;-13,27.7128,0;-14.366,27.3468,0;-15.232,27.8468,0;-13.5,26.8468,0;.5,0,0;-.5,3.4641,0;-3.75,5.6292,0;-4,9.5263,0;-5,12.9904,0;-6,16.4545,0;-7,19.9186,0;-8,23.3827,0;-9,26.8468,0;-12.25,29.8779,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-2.433,7.1782,0;-1.567,6.6782,0;-1.75,7.3612,0;-6,9.1603,0;-6,8.1603,0;-6.5,8.6603,0;-7,12.6244,0;-7,11.6244,0;-7.5,12.1244,0;-8,16.0885,0;-8.5,15.5885,0;-8,15.0885,0;-9,19.5526,0;-9,18.5526,0;-9.5,19.0526,0;-10,23.0167,0;-10,22.0167,0;-10.5,22.5167,0;-11,26.4808,0;-11,25.4808,0;-11.5,25.9808,0;-10.933,30.5609,0;-10.067,30.0609,0;-10.25,30.7439,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.567,10.6423,0;-5.433,10.1423,0;-5.567,14.1064,0;-6.433,13.6064,0;-6.567,17.5705,0;-7.433,17.0705,0;-7.567,21.0346,0;-8.433,20.5346,0;-8.567,24.4987,0;-9.433,23.9987,0;-10.433,27.4628,0;-9.567,27.9628,0;-12.067,28.3288,0;-12.933,28.8288,0;-1.433,1.4821,0;-.567,1.9821,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.933,11.0083,0;-5.067,11.5083,0;-6.933,14.4724,0;-6.067,14.9724,0;-7.933,17.9365,0;-7.067,18.4365,0;-8.933,21.4006,0;-8.067,21.9006,0;-9.933,24.8647,0;-9.067,25.3647,0;-10.067,28.8288,0;-10.933,28.3288,0;-14.982,29.1458,0;-15.482,26.5478,0;-13.75,25.5478,0;
DuplicatesChEBI18239_s0;ChEBI53043_s0;ChEBI60459_s0_p0;ChEBI61011_s0;ChEBI81671_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18239_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18239_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18239_s0.sdf