CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187090_s0 (101540)

Formula C₄₁H₈₁O₉P

MW 749.06

InChIKey MLHVSCPIOCBWEG-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 45

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.85

logP 11.3105

PSA 141.56

MR 215.416

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -597.4416

PM7_Total_Energy_ev -8968.65962

PM7_Electronic_Energy_ev -114735.34914

PM7_Dipole_Debye 4.57028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 761.35

PM7_COSMO_Volue_cubic_ang 1065.27

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 2.622402317516239

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (~{Z})-nonadec-9-enoate

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O

Canonical_SMILES CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O

InChI 1/C41H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-41(44)50-40(38-49-51(45,46)48-36-39(43)35-42)37-47-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,39-40,42-43H,3-18,21-38H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C41H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-41(44)50-40(38-49-51(45,46)48-36-39(43)35-42)37-47-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,39-40,42-43H,3-18,21-38H2,1-2H3,(H,45,46)/b20-19-/t39-,40+/m0/s1

AuxInfo 1/1/N:4,5,9,10,14,15,19,20,23,24,22,25,17,26,12,27,7,28,2,1,6,29,11,30,16,31,21,32,18,33,13,34,8,35,36,38,37,39,40,41,3,44,45,42,43,46,48,49,50,47,51/E:(45,46)/F:4,5,9,10,14,15,19,20,23,24,22,25,17,26,12,27,7,28,2,1,6,29,11,30,16,31,21,32,18,33,13,34,8,35,36,38,37,39,40,41,3,44,45,42,46,43,48,49,50,47,51/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19s22;s20;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;;;;;s36s38;s37s39;d3;;s36;s40;;s3s41;s35s37;s38;s39;d43s46s49s50;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;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;s41;s44;s45;s46;/rC:;-.5,-.866,0;-4,6.9282,0;4,-8.6603,0;-19.5885,-.3397,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;3.5,-7.7942,0;-18.7224,.1603,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,-6.9282,0;-17.8564,.6603,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;2.5,-6.0622,0;-16.9904,1.1603,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-16.1244,1.6603,0;-15.2583,2.1603,0;-14.3923,2.6603,0;-13.5263,3.1603,0;-12.6603,3.6603,0;-11.7942,4.1603,0;-10.9282,4.6603,0;-10.0622,5.1603,0;-9.1962,5.6603,0;-8.3301,6.1603,0;-7.4641,6.6603,0;-6.5981,7.1603,0;.5981,6.6962,0;-4.866,8.1603,0;-.4019,8.4282,0;-3.134,9.1603,0;.0981,7.5622,0;-4,8.6603,0;-5,6.9282,0;-.5359,10.6603,0;1.0981,5.8301,0;.9641,8.0622,0;-1.9019,11.0263,0;-3.5,7.7942,0;-5.7321,7.6603,0;-.9019,9.2942,0;-2.268,9.6603,0;-1.4019,10.1603,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-19.8385,.0933,0;-19.3385,-.7728,0;-20.0215,-.5897,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.933,5.8122,0;-3.067,6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;-18.4724,-.2728,0;-18.9724,.5933,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,4.9462,0;-2.567,5.4462,0;2.567,-7.1782,0;3.433,-6.6782,0;-17.6064,.2272,0;-18.1064,1.0933,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;-16.7404,.7272,0;-17.2404,1.5933,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-15.8744,1.2272,0;-16.3744,2.0933,0;-15.0083,1.7272,0;-15.5083,2.5933,0;-14.1423,2.2272,0;-14.6423,3.0933,0;-13.2763,2.7272,0;-13.7763,3.5933,0;-12.4103,3.2272,0;-12.9103,4.0933,0;-11.5442,3.7272,0;-12.0442,4.5933,0;-10.6782,4.2272,0;-11.1782,5.0933,0;-9.8122,4.7272,0;-10.3122,5.5933,0;-8.9462,5.2272,0;-9.4462,6.0933,0;-8.0801,5.7272,0;-8.5801,6.5933,0;-7.2141,6.2272,0;-7.7141,7.0933,0;-6.3481,6.7272,0;-6.8481,7.5933,0;.1651,6.4462,0;1.0311,6.9462,0;-5.116,8.5933,0;-4.616,7.7272,0;.0311,8.6782,0;-.8349,8.1782,0;-2.884,8.7272,0;-3.384,9.5933,0;-.3349,7.3122,0;-4.25,9.0933,0;.8481,5.3971,0;1.3971,7.8122,0;-1.6519,11.4593,0;

Duplicates ChEBI187090_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187090_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187090_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187090_s0.sdf

Formula	C₄₁H₈₁O₉P
MW	749.06
InChIKey	MLHVSCPIOCBWEG-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	45
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.85
logP	11.3105
PSA	141.56
MR	215.416
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-597.4416
PM7_Total_Energy_ev	-8968.65962
PM7_Electronic_Energy_ev	-114735.34914
PM7_Dipole_Debye	4.57028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	761.35
PM7_COSMO_Volue_cubic_ang	1065.27
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	2.622402317516239
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C41H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-41(44)50-40(38-49-51(45,46)48-36-39(43)35-42)37-47-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,39-40,42-43H,3-18,21-38H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C41H81O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-41(44)50-40(38-49-51(45,46)48-36-39(43)35-42)37-47-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,39-40,42-43H,3-18,21-38H2,1-2H3,(H,45,46)/b20-19-/t39-,40+/m0/s1
AuxInfo	1/1/N:4,5,9,10,14,15,19,20,23,24,22,25,17,26,12,27,7,28,2,1,6,29,11,30,16,31,21,32,18,33,13,34,8,35,36,38,37,39,40,41,3,44,45,42,43,46,48,49,50,47,51/E:(45,46)/F:4,5,9,10,14,15,19,20,23,24,22,25,17,26,12,27,7,28,2,1,6,29,11,30,16,31,21,32,18,33,13,34,8,35,36,38,37,39,40,41,3,44,45,42,46,43,48,49,50,47,51/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19s22;s20;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;;;;;s36s38;s37s39;d3;;s36;s40;;s3s41;s35s37;s38;s39;d43s46s49s50;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;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;s41;s44;s45;s46;/rC:;-.5,-.866,0;-4,6.9282,0;4,-8.6603,0;-19.5885,-.3397,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;3.5,-7.7942,0;-18.7224,.1603,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;3,-6.9282,0;-17.8564,.6603,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;2.5,-6.0622,0;-16.9904,1.1603,0;-2,3.4641,0;1.5,-4.3301,0;2,-5.1962,0;-16.1244,1.6603,0;-15.2583,2.1603,0;-14.3923,2.6603,0;-13.5263,3.1603,0;-12.6603,3.6603,0;-11.7942,4.1603,0;-10.9282,4.6603,0;-10.0622,5.1603,0;-9.1962,5.6603,0;-8.3301,6.1603,0;-7.4641,6.6603,0;-6.5981,7.1603,0;.5981,6.6962,0;-4.866,8.1603,0;-.4019,8.4282,0;-3.134,9.1603,0;.0981,7.5622,0;-4,8.6603,0;-5,6.9282,0;-.5359,10.6603,0;1.0981,5.8301,0;.9641,8.0622,0;-1.9019,11.0263,0;-3.5,7.7942,0;-5.7321,7.6603,0;-.9019,9.2942,0;-2.268,9.6603,0;-1.4019,10.1603,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;-19.8385,.0933,0;-19.3385,-.7728,0;-20.0215,-.5897,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-3.933,5.8122,0;-3.067,6.3122,0;3.067,-8.0442,0;3.933,-7.5442,0;-18.4724,-.2728,0;-18.9724,.5933,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;-3.433,4.9462,0;-2.567,5.4462,0;2.567,-7.1782,0;3.433,-6.6782,0;-17.6064,.2272,0;-18.1064,1.0933,0;-1.067,2.8481,0;-1.933,2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;2.067,-6.3122,0;2.933,-5.8122,0;-16.7404,.7272,0;-17.2404,1.5933,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;-15.8744,1.2272,0;-16.3744,2.0933,0;-15.0083,1.7272,0;-15.5083,2.5933,0;-14.1423,2.2272,0;-14.6423,3.0933,0;-13.2763,2.7272,0;-13.7763,3.5933,0;-12.4103,3.2272,0;-12.9103,4.0933,0;-11.5442,3.7272,0;-12.0442,4.5933,0;-10.6782,4.2272,0;-11.1782,5.0933,0;-9.8122,4.7272,0;-10.3122,5.5933,0;-8.9462,5.2272,0;-9.4462,6.0933,0;-8.0801,5.7272,0;-8.5801,6.5933,0;-7.2141,6.2272,0;-7.7141,7.0933,0;-6.3481,6.7272,0;-6.8481,7.5933,0;.1651,6.4462,0;1.0311,6.9462,0;-5.116,8.5933,0;-4.616,7.7272,0;.0311,8.6782,0;-.8349,8.1782,0;-2.884,8.7272,0;-3.384,9.5933,0;-.3349,7.3122,0;-4.25,9.0933,0;.8481,5.3971,0;1.3971,7.8122,0;-1.6519,11.4593,0;
Duplicates	ChEBI187090_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187090_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187090_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187090_s0.sdf