CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179011 (95064)

Formula C₄₀H₇₇O₈P

MW 717.02

InChIKey DFMAHWOLVYAWKZ-MYFIFYGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 42

Unbranched_Chain 18

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 14.06

logP 12.2398

PSA 129.17

MR 208.562

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -572.237

PM7_Total_Energy_ev -8497.96826

PM7_Electronic_Energy_ev -96115.0447

PM7_Dipole_Debye 2.14403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.744

PM7_LUMO_Energy_ev -0.402

PM7_COSMO_Area_square_ang 797.94

PM7_COSMO_Volue_cubic_ang 1015.16

PM7_Electron_Affinity_ev 0.402

PM7_Ionization_Energy_ev 9.744

PM7_Energy_Gap_ev 9.342

PM7_Global_Hardness_ev 4.671

PM7_Global_Softness_ev 0.21408691928923143

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.16775

PM7_Electrophilicity_ev 2.7547986512524085

OPENEYE_Name [(1~{R})-1-(octadecanoyloxymethyl)-2-phosphonooxy-ethyl] (~{Z})-nonadec-9-enoate

SMILES C(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)COP(=O)(O)O

InChI 1/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,38H,3-18,20,22-37H2,1-2H3,(H2,43,44,45)/f/h43-44H

InChI_3D 1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,38H,3-18,20,22-37H2,1-2H3,(H2,43,44,45)/b21-19-/t38-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,37,2,36,1,34,7,32,13,30,19,27,25,21,22,15,16,9,10,38,39,40,3,4,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,37,2,36,1,34,7,32,13,30,19,27,25,21,22,15,16,9,10,38,39,40,3,4,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s23s26;s24;s27;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d3;d4;;;;s3s38;s4s40;s39;d43s44s45s48;s1;s2;s5;s5;s5;s6;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;s44;s45;/rC:;-.5,-.866,0;.2321,6.3301,0;-2.634,6.5622,0;4,-8.6603,0;8.732,-8.3923,0;-.5,.866,0;0,-1.7321,0;.7321,5.4641,0;-3.5,6.0622,0;3.5,-7.7942,0;8.232,-7.5263,0;-1,1.7321,0;.5,-2.5981,0;1.2321,4.5981,0;-3,5.1962,0;3,-6.9282,0;7.732,-6.6603,0;-1.5,2.5981,0;1,-3.4641,0;1.7321,3.7321,0;-2.5,4.3301,0;2.5,-6.0622,0;7.232,-5.7942,0;-2,3.4641,0;1.5,-4.3301,0;2.2321,2.866,0;2,-5.1962,0;6.732,-4.9282,0;2.7321,2,0;6.232,-4.0622,0;3.232,1.134,0;5.732,-3.1962,0;3.732,.2679,0;5.232,-2.3301,0;4.232,-.5981,0;4.732,-1.4641,0;-1.2679,7.1962,0;-2.2679,8.9282,0;-1.7679,8.0622,0;.7321,7.1962,0;-1.7679,6.0622,0;-3.7679,11.5263,0;-2.4019,11.1603,0;-4.134,10.1603,0;-.7679,6.3301,0;-2.634,7.5622,0;-2.7679,9.7942,0;-3.2679,10.6603,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;9.1651,-8.1423,0;8.299,-8.6423,0;8.982,-8.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.1651,5.7141,0;.299,5.2141,0;-3.933,5.8122,0;-3.75,6.4952,0;3.067,-8.0442,0;3.933,-7.5442,0;7.799,-7.7763,0;8.6651,-7.2763,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.6651,4.8481,0;.799,4.3481,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;7.299,-6.9103,0;8.1651,-6.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.1651,3.982,0;1.299,3.4821,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;6.799,-6.0442,0;7.6651,-5.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.6651,3.116,0;1.799,2.616,0;1.567,-5.4462,0;2.433,-4.9462,0;6.299,-5.1782,0;7.1651,-4.6782,0;3.1651,2.25,0;2.299,1.75,0;5.799,-4.3122,0;6.6651,-3.8122,0;3.6651,1.384,0;2.799,.884,0;5.299,-3.4462,0;6.1651,-2.9462,0;4.1651,.5179,0;3.299,.0179,0;4.799,-2.5801,0;5.6651,-2.0801,0;4.6651,-.3481,0;3.799,-.8481,0;4.299,-1.7141,0;5.1651,-1.2141,0;-.8349,7.4462,0;-1.701,6.9462,0;-2.701,8.6782,0;-1.8349,9.1782,0;-1.3349,8.3122,0;-2.4019,11.6603,0;-4.134,9.6603,0;

Duplicates ChEBI179011

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179011.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179011.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179011.sdf

Formula	C₄₀H₇₇O₈P
MW	717.02
InChIKey	DFMAHWOLVYAWKZ-MYFIFYGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	42
Unbranched_Chain	18
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	14.06
logP	12.2398
PSA	129.17
MR	208.562
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-572.237
PM7_Total_Energy_ev	-8497.96826
PM7_Electronic_Energy_ev	-96115.0447
PM7_Dipole_Debye	2.14403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.744
PM7_LUMO_Energy_ev	-0.402
PM7_COSMO_Area_square_ang	797.94
PM7_COSMO_Volue_cubic_ang	1015.16
PM7_Electron_Affinity_ev	0.402
PM7_Ionization_Energy_ev	9.744
PM7_Energy_Gap_ev	9.342
PM7_Global_Hardness_ev	4.671
PM7_Global_Softness_ev	0.21408691928923143
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.16775
PM7_Electrophilicity_ev	2.7547986512524085
OPENEYE_Name	[(1~{R})-1-(octadecanoyloxymethyl)-2-phosphonooxy-ethyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCC)COP(=O)(O)O
InChI	1/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,38H,3-18,20,22-37H2,1-2H3,(H2,43,44,45)/f/h43-44H
InChI_3D	1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,38H,3-18,20,22-37H2,1-2H3,(H2,43,44,45)/b21-19-/t38-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,37,2,36,1,34,7,32,13,30,19,27,25,21,22,15,16,9,10,38,39,40,3,4,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:5,6,11,12,17,18,23,24,28,29,26,31,20,33,14,35,8,37,2,36,1,34,7,32,13,30,19,27,25,21,22,15,16,9,10,38,39,40,3,4,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s23s26;s24;s27;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d3;d4;;;;s3s38;s4s40;s39;d43s44s45s48;s1;s2;s5;s5;s5;s6;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;s44;s45;/rC:;-.5,-.866,0;.2321,6.3301,0;-2.634,6.5622,0;4,-8.6603,0;8.732,-8.3923,0;-.5,.866,0;0,-1.7321,0;.7321,5.4641,0;-3.5,6.0622,0;3.5,-7.7942,0;8.232,-7.5263,0;-1,1.7321,0;.5,-2.5981,0;1.2321,4.5981,0;-3,5.1962,0;3,-6.9282,0;7.732,-6.6603,0;-1.5,2.5981,0;1,-3.4641,0;1.7321,3.7321,0;-2.5,4.3301,0;2.5,-6.0622,0;7.232,-5.7942,0;-2,3.4641,0;1.5,-4.3301,0;2.2321,2.866,0;2,-5.1962,0;6.732,-4.9282,0;2.7321,2,0;6.232,-4.0622,0;3.232,1.134,0;5.732,-3.1962,0;3.732,.2679,0;5.232,-2.3301,0;4.232,-.5981,0;4.732,-1.4641,0;-1.2679,7.1962,0;-2.2679,8.9282,0;-1.7679,8.0622,0;.7321,7.1962,0;-1.7679,6.0622,0;-3.7679,11.5263,0;-2.4019,11.1603,0;-4.134,10.1603,0;-.7679,6.3301,0;-2.634,7.5622,0;-2.7679,9.7942,0;-3.2679,10.6603,0;.5,0,0;-1,-.866,0;4.433,-8.4103,0;3.567,-8.9103,0;4.25,-9.0933,0;9.1651,-8.1423,0;8.299,-8.6423,0;8.982,-8.8253,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.1651,5.7141,0;.299,5.2141,0;-3.933,5.8122,0;-3.75,6.4952,0;3.067,-8.0442,0;3.933,-7.5442,0;7.799,-7.7763,0;8.6651,-7.2763,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;1.6651,4.8481,0;.799,4.3481,0;-2.567,5.4462,0;-3.433,4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;7.299,-6.9103,0;8.1651,-6.4103,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;2.1651,3.982,0;1.299,3.4821,0;-2.067,4.5801,0;-2.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;6.799,-6.0442,0;7.6651,-5.5442,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;2.6651,3.116,0;1.799,2.616,0;1.567,-5.4462,0;2.433,-4.9462,0;6.299,-5.1782,0;7.1651,-4.6782,0;3.1651,2.25,0;2.299,1.75,0;5.799,-4.3122,0;6.6651,-3.8122,0;3.6651,1.384,0;2.799,.884,0;5.299,-3.4462,0;6.1651,-2.9462,0;4.1651,.5179,0;3.299,.0179,0;4.799,-2.5801,0;5.6651,-2.0801,0;4.6651,-.3481,0;3.799,-.8481,0;4.299,-1.7141,0;5.1651,-1.2141,0;-.8349,7.4462,0;-1.701,6.9462,0;-2.701,8.6782,0;-1.8349,9.1782,0;-1.3349,8.3122,0;-2.4019,11.6603,0;-4.134,9.6603,0;
Duplicates	ChEBI179011
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179011.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179011.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179011.sdf