CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185994 (100568)

Formula C₄₃H₈₁O₇P

MW 741.08

InChIKey HOUVJXCMFDRFQX-XAIUAXLWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 43

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 14.88

logP 13.7831

PSA 112.1

MR 221.835

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -503.86238

PM7_Total_Energy_ev -8623.37428

PM7_Electronic_Energy_ev -117892.34377

PM7_Dipole_Debye 2.45491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 676.72

PM7_COSMO_Volue_cubic_ang 1096

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.857

PM7_Global_Hardness_ev 4.4285

PM7_Global_Softness_ev 0.2258100937111889

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -1.107125

PM7_Electrophilicity_ev 2.561920768883369

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

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)O

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

InChI 1/C43H81O7P/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/h11,13,17,19,37,39,42H,3-10,12,14-16,18,20-36,38,40-41H2,1-2H3,(H2,45,46,47)/f/h45-46H

InChI_3D 1S/C43H81O7P/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/h11,13,17,19,37,39,42H,3-10,12,14-16,18,20-36,38,40-41H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-,39-37-/t42-/m1/s1

AuxInfo 1/1/N:8,9,15,16,21,22,17,26,11,30,3,34,1,37,10,39,2,40,4,38,12,18,23,27,36,31,32,35,28,33,24,29,19,25,13,20,5,14,6,41,42,43,7,44,45,46,47,48,50,49,51/E:(45,46,47)/F:8,9,15,16,21,22,17,26,11,30,3,34,1,37,10,39,2,40,4,38,12,18,23,27,36,31,32,35,28,33,24,29,19,25,13,20,5,14,6,41,42,43,7,44,46,47,45,48,50,49,51/E:(45,46)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s4;s5;s7;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32;s34;s36;s37;s38s39;;;s41s42;d7;;;;s6s41;s7s43;s42;d45s46s47s50;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;-.5,2.5981,0;-5.4019,16.3564,0;-6.2679,15.8564,0;-6.5,12.9904,0;2,-5.1962,0;8.4545,8.3564,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4.5359,15.8564,0;-6,12.1244,0;1.5,-4.3301,0;7.5885,8.8564,0;.5,-2.5981,0;-1.5,4.3301,0;-3.6699,15.3564,0;-5.5,11.2583,0;1,-3.4641,0;6.7224,9.3564,0;-2,5.1962,0;-2.8038,14.8564,0;-5,10.3923,0;5.8564,9.8564,0;-2.5,6.0622,0;-1.9378,14.3564,0;-4.5,9.5263,0;4.9904,10.3564,0;-3,6.9282,0;-1.0718,13.8564,0;-4,8.6603,0;4.1244,10.8564,0;-3.5,7.7942,0;-.2058,13.3564,0;3.2583,11.3564,0;.6603,12.8564,0;2.3923,11.8564,0;1.5263,12.3564,0;-7.134,14.3564,0;-8.866,13.3564,0;-8,13.8564,0;-6,13.8564,0;-11.4641,11.8564,0;-11.0981,13.2224,0;-10.0981,11.4904,0;-6.2679,14.8564,0;-7.5,12.9904,0;-9.732,12.8564,0;-10.5981,12.3564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-5.4019,16.8564,0;-6.701,16.1064,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;8.2045,7.9234,0;8.7045,8.7894,0;8.8875,8.1064,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-4.7859,15.4234,0;-4.2859,16.2894,0;-5.567,12.3744,0;-6.433,11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;7.8385,9.2894,0;7.3385,8.4234,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.9199,14.9234,0;-3.4199,15.7894,0;-5.067,11.5083,0;-5.933,11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;6.9724,9.7894,0;6.4724,8.9234,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.0538,14.4234,0;-2.5538,15.2894,0;-4.567,10.6423,0;-5.433,10.1423,0;6.1064,10.2894,0;5.6064,9.4234,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.1878,13.9234,0;-1.6878,14.7894,0;-4.067,9.7763,0;-4.933,9.2763,0;5.2404,10.7894,0;4.7404,9.9234,0;-3.433,6.6782,0;-2.567,7.1782,0;-1.3218,13.4234,0;-.8218,14.2894,0;-3.567,8.9103,0;-4.433,8.4103,0;4.3744,11.2894,0;3.8744,10.4234,0;-3.933,7.5442,0;-3.067,8.0442,0;-.4558,12.9234,0;.0442,13.7894,0;3.5083,11.7894,0;3.0083,10.9234,0;.4103,12.4234,0;.9103,13.2894,0;2.6423,12.2894,0;2.1423,11.4234,0;1.2763,11.9234,0;1.7763,12.7894,0;-7.384,14.7894,0;-6.884,13.9234,0;-8.616,12.9234,0;-9.116,13.7894,0;-8.25,14.2894,0;-11.5981,13.2224,0;-9.5981,11.4904,0;

Duplicates ChEBI185994

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185994.sdf

Formula	C₄₃H₈₁O₇P
MW	741.08
InChIKey	HOUVJXCMFDRFQX-XAIUAXLWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	43
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	14.88
logP	13.7831
PSA	112.1
MR	221.835
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-503.86238
PM7_Total_Energy_ev	-8623.37428
PM7_Electronic_Energy_ev	-117892.34377
PM7_Dipole_Debye	2.45491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	676.72
PM7_COSMO_Volue_cubic_ang	1096
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.857
PM7_Global_Hardness_ev	4.4285
PM7_Global_Softness_ev	0.2258100937111889
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-1.107125
PM7_Electrophilicity_ev	2.561920768883369
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-octadec-1-enoxy]methyl]-2-phosphonooxy-ethyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C43H81O7P/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/h11,13,17,19,37,39,42H,3-10,12,14-16,18,20-36,38,40-41H2,1-2H3,(H2,45,46,47)/f/h45-46H
InChI_3D	1S/C43H81O7P/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/h11,13,17,19,37,39,42H,3-10,12,14-16,18,20-36,38,40-41H2,1-2H3,(H2,45,46,47)/b13-11-,19-17-,39-37-/t42-/m1/s1
AuxInfo	1/1/N:8,9,15,16,21,22,17,26,11,30,3,34,1,37,10,39,2,40,4,38,12,18,23,27,36,31,32,35,28,33,24,29,19,25,13,20,5,14,6,41,42,43,7,44,45,46,47,48,50,49,51/E:(45,46,47)/F:8,9,15,16,21,22,17,26,11,30,3,34,1,37,10,39,2,40,4,38,12,18,23,27,36,31,32,35,28,33,24,29,19,25,13,20,5,14,6,41,42,43,7,44,46,47,45,48,50,49,51/E:(45,46)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s4;s5;s7;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32;s34;s36;s37;s38s39;;;s41s42;d7;;;;s6s41;s7s43;s42;d45s46s47s50;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;-.5,2.5981,0;-5.4019,16.3564,0;-6.2679,15.8564,0;-6.5,12.9904,0;2,-5.1962,0;8.4545,8.3564,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4.5359,15.8564,0;-6,12.1244,0;1.5,-4.3301,0;7.5885,8.8564,0;.5,-2.5981,0;-1.5,4.3301,0;-3.6699,15.3564,0;-5.5,11.2583,0;1,-3.4641,0;6.7224,9.3564,0;-2,5.1962,0;-2.8038,14.8564,0;-5,10.3923,0;5.8564,9.8564,0;-2.5,6.0622,0;-1.9378,14.3564,0;-4.5,9.5263,0;4.9904,10.3564,0;-3,6.9282,0;-1.0718,13.8564,0;-4,8.6603,0;4.1244,10.8564,0;-3.5,7.7942,0;-.2058,13.3564,0;3.2583,11.3564,0;.6603,12.8564,0;2.3923,11.8564,0;1.5263,12.3564,0;-7.134,14.3564,0;-8.866,13.3564,0;-8,13.8564,0;-6,13.8564,0;-11.4641,11.8564,0;-11.0981,13.2224,0;-10.0981,11.4904,0;-6.2679,14.8564,0;-7.5,12.9904,0;-9.732,12.8564,0;-10.5981,12.3564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-5.4019,16.8564,0;-6.701,16.1064,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;8.2045,7.9234,0;8.7045,8.7894,0;8.8875,8.1064,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-4.7859,15.4234,0;-4.2859,16.2894,0;-5.567,12.3744,0;-6.433,11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;7.8385,9.2894,0;7.3385,8.4234,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.9199,14.9234,0;-3.4199,15.7894,0;-5.067,11.5083,0;-5.933,11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;6.9724,9.7894,0;6.4724,8.9234,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.0538,14.4234,0;-2.5538,15.2894,0;-4.567,10.6423,0;-5.433,10.1423,0;6.1064,10.2894,0;5.6064,9.4234,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.1878,13.9234,0;-1.6878,14.7894,0;-4.067,9.7763,0;-4.933,9.2763,0;5.2404,10.7894,0;4.7404,9.9234,0;-3.433,6.6782,0;-2.567,7.1782,0;-1.3218,13.4234,0;-.8218,14.2894,0;-3.567,8.9103,0;-4.433,8.4103,0;4.3744,11.2894,0;3.8744,10.4234,0;-3.933,7.5442,0;-3.067,8.0442,0;-.4558,12.9234,0;.0442,13.7894,0;3.5083,11.7894,0;3.0083,10.9234,0;.4103,12.4234,0;.9103,13.2894,0;2.6423,12.2894,0;2.1423,11.4234,0;1.2763,11.9234,0;1.7763,12.7894,0;-7.384,14.7894,0;-6.884,13.9234,0;-8.616,12.9234,0;-9.116,13.7894,0;-8.25,14.2894,0;-11.5981,13.2224,0;-9.5981,11.4904,0;
Duplicates	ChEBI185994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185994.sdf