CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184547_s0_p0 (99247)

Formula C₅₃H₁₀₀NO₈P

MW 910.35

InChIKey HBIMVDZDDIDJAF-DWJIEDQXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 163

Number_Heavy_Atoms 63

Number_Rings 0

Number_Bonds 162

Rotat_Bonds 52

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 17.4

logP 15.8886

PSA 121.41

MR 272.924

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -573.15965

PM7_Total_Energy_ev -10590.16186

PM7_Electronic_Energy_ev -166598.51848

PM7_Dipole_Debye 3.67345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 816.41

PM7_COSMO_Volue_cubic_ang 1371.65

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -4.642

PM7_Electronigativity_ev 4.642

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 2.5812367034020123

OPENEYE_Name [(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCN(C)C)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC

InChI 1/C53H100NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,51H,5-13,15,17-18,23-50H2,1-4H3,(H,57,58)/f/h57H

InChI_3D 1S/C53H100NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,51H,5-13,15,17-18,23-50H2,1-4H3,(H,57,58)/b16-14-,21-19-,22-20-/t51-/m0/s1

AuxInfo 1/1/N:10,9,11,12,21,20,29,28,35,22,37,14,31,3,24,1,16,13,5,2,6,4,17,15,25,32,23,38,30,42,36,46,41,48,45,47,43,44,39,40,33,34,26,27,18,19,49,50,51,52,53,7,8,54,55,56,57,58,59,61,62,60,63/E:(3,4)(57,58)/F:10,9,11,12,21,20,29,28,35,22,37,14,31,3,24,1,16,13,5,2,6,4,17,15,25,32,23,38,30,42,36,46,41,48,45,47,43,44,39,40,33,34,26,27,18,19,49,50,51,52,53,7,8,54,55,56,58,57,59,61,62,60,63/E:(3,4)/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20s22;s21;s23;s24;s25;s26;s27;s29;s30;s31s35;s32;s33;s34;s36;s38;s39;s40;s41s43;s42;s44;s46s47;;s49;;;s51s52;s11s12s49;d7;d8;;;s7s51;s8s53;s50;s52;d57s58s61s62;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s58;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-22.3564,6.7224,0;-21.4904,6.2224,0;-6.5,12.9904,0;-9.366,13.2224,0;2,-5.1962,0;-22.3564,14.7224,0;-13.4641,14.3205,0;-14.3301,15.8205,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-22.3564,7.7224,0;-20.6244,6.7224,0;-6,12.1244,0;-10.232,12.7224,0;1.5,-4.3301,0;-22.3564,13.7224,0;.5,-2.5981,0;-1.5,4.3301,0;-22.3564,8.7224,0;-19.7583,7.2224,0;-5.5,11.2583,0;-11.0981,12.2224,0;1,-3.4641,0;-22.3564,12.7224,0;-2,5.1962,0;-22.3564,9.7224,0;-18.8923,7.7224,0;-5,10.3923,0;-11.9641,11.7224,0;-22.3564,11.7224,0;-2.5,6.0622,0;-22.3564,10.7224,0;-18.0263,8.2224,0;-4.5,9.5263,0;-12.8301,11.2224,0;-3,6.9282,0;-17.1603,8.7224,0;-4,8.6603,0;-13.6961,10.7224,0;-3.5,7.7942,0;-16.2942,9.2224,0;-14.5622,10.2224,0;-15.4282,9.7224,0;-12.5981,15.8205,0;-11.732,16.3205,0;-8,13.8564,0;-9,15.5885,0;-8.5,14.7224,0;-13.4641,15.3205,0;-6,13.8564,0;-8.5,12.7224,0;-10.5,18.1865,0;-9.134,17.8205,0;-7.5,12.9904,0;-9.366,14.2224,0;-10.866,16.8205,0;-9.5,16.4545,0;-10,17.3205,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-22.7894,6.4724,0;-21.4904,5.7224,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-21.8564,14.7224,0;-22.8564,14.7224,0;-22.3564,15.2224,0;-12.9641,14.3205,0;-13.9641,14.3205,0;-13.4641,13.8205,0;-14.5801,15.3875,0;-14.0801,16.2535,0;-14.7631,16.0705,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-21.8564,7.7224,0;-22.8564,7.7224,0;-20.8744,7.1555,0;-20.3744,6.2894,0;-5.567,12.3744,0;-6.433,11.8744,0;-9.982,12.2894,0;-10.482,13.1555,0;1.933,-4.0801,0;1.067,-4.5801,0;-22.8564,13.7224,0;-21.8564,13.7224,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-21.8564,8.7224,0;-22.8564,8.7224,0;-20.0083,7.6555,0;-19.5083,6.7894,0;-5.067,11.5083,0;-5.933,11.0083,0;-10.8481,11.7894,0;-11.3481,12.6555,0;1.433,-3.2141,0;.567,-3.7141,0;-22.8564,12.7224,0;-21.8564,12.7224,0;-2.433,4.9462,0;-1.567,5.4462,0;-21.8564,9.7224,0;-22.8564,9.7224,0;-19.1423,8.1555,0;-18.6423,7.2894,0;-4.567,10.6423,0;-5.433,10.1423,0;-11.7141,11.2894,0;-12.2141,12.1555,0;-22.8564,11.7224,0;-21.8564,11.7224,0;-2.933,5.8122,0;-2.067,6.3122,0;-21.8564,10.7224,0;-22.8564,10.7224,0;-18.2763,8.6555,0;-17.7763,7.7894,0;-4.067,9.7763,0;-4.933,9.2763,0;-12.5801,10.7894,0;-13.0801,11.6555,0;-3.433,6.6782,0;-2.567,7.1782,0;-17.4103,9.1555,0;-16.9103,8.2894,0;-3.567,8.9103,0;-4.433,8.4103,0;-13.4461,10.2894,0;-13.9461,11.1555,0;-3.933,7.5442,0;-3.067,8.0442,0;-16.5442,9.6555,0;-16.0442,8.7894,0;-14.3122,9.7894,0;-14.8122,10.6555,0;-15.6782,10.1555,0;-15.1782,9.2894,0;-12.3481,15.3875,0;-12.8481,16.2535,0;-11.982,16.7535,0;-11.482,15.8875,0;-7.567,14.1064,0;-8.433,13.6064,0;-9.433,15.3385,0;-8.567,15.8385,0;-8.067,14.9724,0;-9.134,18.3205,0;

Duplicates ChEBI184547_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184547_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184547_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184547_s0_p0.sdf

Formula	C₅₃H₁₀₀NO₈P
MW	910.35
InChIKey	HBIMVDZDDIDJAF-DWJIEDQXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	163
Number_Heavy_Atoms	63
Number_Rings	0
Number_Bonds	162
Rotat_Bonds	52
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	17.4
logP	15.8886
PSA	121.41
MR	272.924
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-573.15965
PM7_Total_Energy_ev	-10590.16186
PM7_Electronic_Energy_ev	-166598.51848
PM7_Dipole_Debye	3.67345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	816.41
PM7_COSMO_Volue_cubic_ang	1371.65
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-4.642
PM7_Electronigativity_ev	4.642
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	2.5812367034020123
OPENEYE_Name	[(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCN(C)C)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C53H100NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,51H,5-13,15,17-18,23-50H2,1-4H3,(H,57,58)/f/h57H
InChI_3D	1S/C53H100NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h14,16,19-22,51H,5-13,15,17-18,23-50H2,1-4H3,(H,57,58)/b16-14-,21-19-,22-20-/t51-/m0/s1
AuxInfo	1/1/N:10,9,11,12,21,20,29,28,35,22,37,14,31,3,24,1,16,13,5,2,6,4,17,15,25,32,23,38,30,42,36,46,41,48,45,47,43,44,39,40,33,34,26,27,18,19,49,50,51,52,53,7,8,54,55,56,57,58,59,61,62,60,63/E:(3,4)(57,58)/F:10,9,11,12,21,20,29,28,35,22,37,14,31,3,24,1,16,13,5,2,6,4,17,15,25,32,23,38,30,42,36,46,41,48,45,47,43,44,39,40,33,34,26,27,18,19,49,50,51,52,53,7,8,54,55,56,58,57,59,61,62,60,63/E:(3,4)/rA:163cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20s22;s21;s23;s24;s25;s26;s27;s29;s30;s31s35;s32;s33;s34;s36;s38;s39;s40;s41s43;s42;s44;s46s47;;s49;;;s51s52;s11s12s49;d7;d8;;;s7s51;s8s53;s50;s52;d57s58s61s62;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s58;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-22.3564,6.7224,0;-21.4904,6.2224,0;-6.5,12.9904,0;-9.366,13.2224,0;2,-5.1962,0;-22.3564,14.7224,0;-13.4641,14.3205,0;-14.3301,15.8205,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-22.3564,7.7224,0;-20.6244,6.7224,0;-6,12.1244,0;-10.232,12.7224,0;1.5,-4.3301,0;-22.3564,13.7224,0;.5,-2.5981,0;-1.5,4.3301,0;-22.3564,8.7224,0;-19.7583,7.2224,0;-5.5,11.2583,0;-11.0981,12.2224,0;1,-3.4641,0;-22.3564,12.7224,0;-2,5.1962,0;-22.3564,9.7224,0;-18.8923,7.7224,0;-5,10.3923,0;-11.9641,11.7224,0;-22.3564,11.7224,0;-2.5,6.0622,0;-22.3564,10.7224,0;-18.0263,8.2224,0;-4.5,9.5263,0;-12.8301,11.2224,0;-3,6.9282,0;-17.1603,8.7224,0;-4,8.6603,0;-13.6961,10.7224,0;-3.5,7.7942,0;-16.2942,9.2224,0;-14.5622,10.2224,0;-15.4282,9.7224,0;-12.5981,15.8205,0;-11.732,16.3205,0;-8,13.8564,0;-9,15.5885,0;-8.5,14.7224,0;-13.4641,15.3205,0;-6,13.8564,0;-8.5,12.7224,0;-10.5,18.1865,0;-9.134,17.8205,0;-7.5,12.9904,0;-9.366,14.2224,0;-10.866,16.8205,0;-9.5,16.4545,0;-10,17.3205,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-22.7894,6.4724,0;-21.4904,5.7224,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-21.8564,14.7224,0;-22.8564,14.7224,0;-22.3564,15.2224,0;-12.9641,14.3205,0;-13.9641,14.3205,0;-13.4641,13.8205,0;-14.5801,15.3875,0;-14.0801,16.2535,0;-14.7631,16.0705,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-21.8564,7.7224,0;-22.8564,7.7224,0;-20.8744,7.1555,0;-20.3744,6.2894,0;-5.567,12.3744,0;-6.433,11.8744,0;-9.982,12.2894,0;-10.482,13.1555,0;1.933,-4.0801,0;1.067,-4.5801,0;-22.8564,13.7224,0;-21.8564,13.7224,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-21.8564,8.7224,0;-22.8564,8.7224,0;-20.0083,7.6555,0;-19.5083,6.7894,0;-5.067,11.5083,0;-5.933,11.0083,0;-10.8481,11.7894,0;-11.3481,12.6555,0;1.433,-3.2141,0;.567,-3.7141,0;-22.8564,12.7224,0;-21.8564,12.7224,0;-2.433,4.9462,0;-1.567,5.4462,0;-21.8564,9.7224,0;-22.8564,9.7224,0;-19.1423,8.1555,0;-18.6423,7.2894,0;-4.567,10.6423,0;-5.433,10.1423,0;-11.7141,11.2894,0;-12.2141,12.1555,0;-22.8564,11.7224,0;-21.8564,11.7224,0;-2.933,5.8122,0;-2.067,6.3122,0;-21.8564,10.7224,0;-22.8564,10.7224,0;-18.2763,8.6555,0;-17.7763,7.7894,0;-4.067,9.7763,0;-4.933,9.2763,0;-12.5801,10.7894,0;-13.0801,11.6555,0;-3.433,6.6782,0;-2.567,7.1782,0;-17.4103,9.1555,0;-16.9103,8.2894,0;-3.567,8.9103,0;-4.433,8.4103,0;-13.4461,10.2894,0;-13.9461,11.1555,0;-3.933,7.5442,0;-3.067,8.0442,0;-16.5442,9.6555,0;-16.0442,8.7894,0;-14.3122,9.7894,0;-14.8122,10.6555,0;-15.6782,10.1555,0;-15.1782,9.2894,0;-12.3481,15.3875,0;-12.8481,16.2535,0;-11.982,16.7535,0;-11.482,15.8875,0;-7.567,14.1064,0;-8.433,13.6064,0;-9.433,15.3385,0;-8.567,15.8385,0;-8.067,14.9724,0;-9.134,18.3205,0;
Duplicates	ChEBI184547_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184547_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184547_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184547_s0_p0.sdf