CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186709 (101207)

Formula C₄₃H₈₃O₇P

MW 743.1

InChIKey RZQXPTWDEMDRAH-XAIUAXLWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 44

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 15.46

logP 13.6595

PSA 112.1

MR 222.309

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -525.01454

PM7_Total_Energy_ev -8651.31442

PM7_Electronic_Energy_ev -109314.00828

PM7_Dipole_Debye 2.60674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 773.45

PM7_COSMO_Volue_cubic_ang 1108.12

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 9.248

PM7_Global_Hardness_ev 4.624

PM7_Global_Softness_ev 0.21626297577854672

PM7_Chemical_Potential_ev -4.927

PM7_Electronigativity_ev 4.927

PM7_Back_Donation_Energy_ev -1.156

PM7_Electrophilicity_ev 2.624927443771626

OPENEYE_Name [(1~{R})-1-(octadecoxymethyl)-2-phosphonooxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O

InChI 1/C43H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42H,3-10,12,14-16,18,20-41H2,1-2H3,(H2,45,46,47)/f/h45-46H

InChI_3D 1S/C43H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42H,3-10,12,14-16,18,20-41H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-/t42-/m1/s1

AuxInfo 1/1/N:6,7,12,13,17,18,14,21,9,24,3,27,1,29,8,30,2,31,4,32,10,15,19,22,33,25,34,28,35,26,36,23,37,20,38,16,39,11,40,41,42,43,5,44,45,46,47,49,50,48,51/E:(45,46,47)/F:6,7,12,13,17,18,14,21,9,24,3,27,1,29,8,30,2,31,4,32,10,15,19,22,33,25,34,28,35,26,36,23,37,20,38,16,39,11,40,41,42,43,5,44,46,47,45,49,50,48,51/E:(45,46)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s12s14;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;;;s41s42;d5;;;;s5s43;s40s41;s42;d45s46s47s50;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;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;s41;s42;s42;s43;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8,12.1244,0;2,-5.1962,0;-25.3205,3.8564,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-7.5,11.2583,0;1.5,-4.3301,0;-24.4545,4.3564,0;.5,-2.5981,0;-3,3.4641,0;-7,10.3923,0;1,-3.4641,0;-23.5885,4.8564,0;-3.5,4.3301,0;-6.5,9.5263,0;-22.7224,5.3564,0;-4,5.1962,0;-6,8.6603,0;-21.8564,5.8564,0;-4.5,6.0622,0;-5.5,7.7942,0;-20.9904,6.3564,0;-5,6.9282,0;-20.1244,6.8564,0;-19.2583,7.3564,0;-18.3923,7.8564,0;-17.5263,8.3564,0;-16.6603,8.8564,0;-15.7942,9.3564,0;-14.9282,9.8564,0;-14.0622,10.3564,0;-13.1962,10.8564,0;-12.3301,11.3564,0;-11.4641,11.8564,0;-10.5981,12.3564,0;-8.866,13.3564,0;-7.134,14.3564,0;-8,13.8564,0;-9,12.1244,0;-4.5359,15.8564,0;-5.9019,16.2224,0;-4.9019,14.4904,0;-7.5,12.9904,0;-9.7321,12.8564,0;-6.268,14.8564,0;-5.4019,15.3564,0;.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;-25.5705,4.2894,0;-25.0705,3.4234,0;-25.7535,3.6064,0;-.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;-7.933,11.0083,0;-7.067,11.5083,0;1.933,-4.0801,0;1.067,-4.5801,0;-24.2045,3.9234,0;-24.7045,4.7894,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-7.433,10.1423,0;-6.567,10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;-23.3385,4.4234,0;-23.8385,5.2894,0;-3.067,4.5801,0;-3.933,4.0801,0;-6.933,9.2763,0;-6.067,9.7763,0;-22.4724,4.9234,0;-22.9724,5.7894,0;-3.567,5.4462,0;-4.433,4.9462,0;-6.433,8.4103,0;-5.567,8.9103,0;-21.6064,5.4234,0;-22.1064,6.2894,0;-4.067,6.3122,0;-4.933,5.8122,0;-5.933,7.5442,0;-5.067,8.0442,0;-20.7404,5.9234,0;-21.2404,6.7894,0;-4.567,7.1782,0;-5.433,6.6782,0;-19.8744,6.4234,0;-20.3744,7.2894,0;-19.0083,6.9234,0;-19.5083,7.7894,0;-18.1423,7.4234,0;-18.6423,8.2894,0;-17.2763,7.9234,0;-17.7763,8.7894,0;-16.4103,8.4234,0;-16.9103,9.2894,0;-15.5442,8.9234,0;-16.0442,9.7894,0;-14.6782,9.4234,0;-15.1782,10.2894,0;-13.8122,9.9234,0;-14.3122,10.7894,0;-12.9462,10.4234,0;-13.4462,11.2894,0;-12.0801,10.9234,0;-12.5801,11.7894,0;-11.2141,11.4234,0;-11.7141,12.2894,0;-10.3481,11.9234,0;-10.8481,12.7894,0;-9.116,13.7894,0;-8.616,12.9234,0;-6.884,13.9234,0;-7.384,14.7894,0;-8.25,14.2894,0;-5.6519,16.6554,0;-5.1519,14.0574,0;

Duplicates ChEBI186709

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186709.sdf

Formula	C₄₃H₈₃O₇P
MW	743.1
InChIKey	RZQXPTWDEMDRAH-XAIUAXLWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	44
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	15.46
logP	13.6595
PSA	112.1
MR	222.309
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-525.01454
PM7_Total_Energy_ev	-8651.31442
PM7_Electronic_Energy_ev	-109314.00828
PM7_Dipole_Debye	2.60674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	773.45
PM7_COSMO_Volue_cubic_ang	1108.12
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	9.248
PM7_Global_Hardness_ev	4.624
PM7_Global_Softness_ev	0.21626297577854672
PM7_Chemical_Potential_ev	-4.927
PM7_Electronigativity_ev	4.927
PM7_Back_Donation_Energy_ev	-1.156
PM7_Electrophilicity_ev	2.624927443771626
OPENEYE_Name	[(1~{R})-1-(octadecoxymethyl)-2-phosphonooxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C43H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42H,3-10,12,14-16,18,20-41H2,1-2H3,(H2,45,46,47)/f/h45-46H
InChI_3D	1S/C43H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42H,3-10,12,14-16,18,20-41H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-/t42-/m1/s1
AuxInfo	1/1/N:6,7,12,13,17,18,14,21,9,24,3,27,1,29,8,30,2,31,4,32,10,15,19,22,33,25,34,28,35,26,36,23,37,20,38,16,39,11,40,41,42,43,5,44,45,46,47,49,50,48,51/E:(45,46,47)/F:6,7,12,13,17,18,14,21,9,24,3,27,1,29,8,30,2,31,4,32,10,15,19,22,33,25,34,28,35,26,36,23,37,20,38,16,39,11,40,41,42,43,5,44,46,47,45,49,50,48,51/E:(45,46)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s12s14;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s25s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;;;s41s42;d5;;;;s5s43;s40s41;s42;d45s46s47s50;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;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;s41;s42;s42;s43;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8,12.1244,0;2,-5.1962,0;-25.3205,3.8564,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-7.5,11.2583,0;1.5,-4.3301,0;-24.4545,4.3564,0;.5,-2.5981,0;-3,3.4641,0;-7,10.3923,0;1,-3.4641,0;-23.5885,4.8564,0;-3.5,4.3301,0;-6.5,9.5263,0;-22.7224,5.3564,0;-4,5.1962,0;-6,8.6603,0;-21.8564,5.8564,0;-4.5,6.0622,0;-5.5,7.7942,0;-20.9904,6.3564,0;-5,6.9282,0;-20.1244,6.8564,0;-19.2583,7.3564,0;-18.3923,7.8564,0;-17.5263,8.3564,0;-16.6603,8.8564,0;-15.7942,9.3564,0;-14.9282,9.8564,0;-14.0622,10.3564,0;-13.1962,10.8564,0;-12.3301,11.3564,0;-11.4641,11.8564,0;-10.5981,12.3564,0;-8.866,13.3564,0;-7.134,14.3564,0;-8,13.8564,0;-9,12.1244,0;-4.5359,15.8564,0;-5.9019,16.2224,0;-4.9019,14.4904,0;-7.5,12.9904,0;-9.7321,12.8564,0;-6.268,14.8564,0;-5.4019,15.3564,0;.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;-25.5705,4.2894,0;-25.0705,3.4234,0;-25.7535,3.6064,0;-.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;-7.933,11.0083,0;-7.067,11.5083,0;1.933,-4.0801,0;1.067,-4.5801,0;-24.2045,3.9234,0;-24.7045,4.7894,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-7.433,10.1423,0;-6.567,10.6423,0;1.433,-3.2141,0;.567,-3.7141,0;-23.3385,4.4234,0;-23.8385,5.2894,0;-3.067,4.5801,0;-3.933,4.0801,0;-6.933,9.2763,0;-6.067,9.7763,0;-22.4724,4.9234,0;-22.9724,5.7894,0;-3.567,5.4462,0;-4.433,4.9462,0;-6.433,8.4103,0;-5.567,8.9103,0;-21.6064,5.4234,0;-22.1064,6.2894,0;-4.067,6.3122,0;-4.933,5.8122,0;-5.933,7.5442,0;-5.067,8.0442,0;-20.7404,5.9234,0;-21.2404,6.7894,0;-4.567,7.1782,0;-5.433,6.6782,0;-19.8744,6.4234,0;-20.3744,7.2894,0;-19.0083,6.9234,0;-19.5083,7.7894,0;-18.1423,7.4234,0;-18.6423,8.2894,0;-17.2763,7.9234,0;-17.7763,8.7894,0;-16.4103,8.4234,0;-16.9103,9.2894,0;-15.5442,8.9234,0;-16.0442,9.7894,0;-14.6782,9.4234,0;-15.1782,10.2894,0;-13.8122,9.9234,0;-14.3122,10.7894,0;-12.9462,10.4234,0;-13.4462,11.2894,0;-12.0801,10.9234,0;-12.5801,11.7894,0;-11.2141,11.4234,0;-11.7141,12.2894,0;-10.3481,11.9234,0;-10.8481,12.7894,0;-9.116,13.7894,0;-8.616,12.9234,0;-6.884,13.9234,0;-7.384,14.7894,0;-8.25,14.2894,0;-5.6519,16.6554,0;-5.1519,14.0574,0;
Duplicates	ChEBI186709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186709.sdf