CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189571_s0_p0 (103772)

Formula C₄₁H₇₈NO₈P

MW 744.04

InChIKey CJVLBVKIFVTUPS-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 42

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.64

logP 12.309

PSA 144.19

MR 215.526

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -537.02928

PM7_Total_Energy_ev -8819.03466

PM7_Electronic_Energy_ev -112218.29998

PM7_Dipole_Debye 4.19562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 754.3

PM7_COSMO_Volue_cubic_ang 1056.37

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 9.243

PM7_Global_Hardness_ev 4.6215

PM7_Global_Softness_ev 0.21637996321540626

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -1.155375

PM7_Electrophilicity_ev 2.749834712755599

OPENEYE_Name [(2~{S})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4~{Z},7~{Z})-octadeca-4,7-dienoyl]oxy-propyl] octadecanoate

SMILES C(=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CC=CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CCCCCCCCCCC)CO[P@](=O)(OCCN)O

InChI 1/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28-/t39-/m0/s1

AuxInfo 1/1/N:8,7,15,14,19,18,23,22,27,26,30,28,32,24,34,20,36,16,35,11,33,4,31,2,29,9,25,1,21,3,17,10,12,13,37,38,39,40,41,5,6,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:8,7,15,14,19,18,23,22,27,26,30,28,32,24,34,20,36,16,35,11,33,4,31,2,29,9,25,1,21,3,17,10,12,13,37,38,39,40,41,5,6,42,43,44,46,45,47,49,50,48,51/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6s10;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d5;d6;;;s5s39;s6s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;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;s42;s42;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.7679,-6.3301,0;1,-3.4641,0;-5.5,11.2583,0;-13.9545,-14.8301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-.0981,-6.8301,0;.5,-2.5981,0;-5,10.3923,0;-13.0885,-14.3301,0;-1.5,4.3301,0;-.9641,-7.3301,0;-4.5,9.5263,0;-12.2224,-13.8301,0;-2,5.1962,0;-1.8301,-7.8301,0;-4,8.6603,0;-11.3564,-13.3301,0;-2.5,6.0622,0;-2.6962,-8.3301,0;-3.5,7.7942,0;-10.4904,-12.8301,0;-3,6.9282,0;-3.5622,-8.8301,0;-9.6244,-12.3301,0;-4.4282,-9.3301,0;-8.7583,-11.8301,0;-5.2942,-9.8301,0;-7.8923,-11.3301,0;-6.1603,-10.3301,0;-7.0263,-10.8301,0;3.5981,-.2321,0;4.0981,-1.0981,0;1.634,-4.8301,0;3.366,-3.8301,0;2.5,-4.3301,0;3.0981,.634,0;1.634,-6.8301,0;.5,-4.3301,0;5.9641,-2.3301,0;5.5981,-3.6962,0;.7679,-5.3301,0;2,-3.4641,0;4.5981,-1.9641,0;4.2321,-3.3301,0;5.0981,-2.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-5.933,11.0083,0;-5.067,11.5083,0;-5.75,11.6913,0;-13.7045,-15.2631,0;-14.2045,-14.3971,0;-14.3875,-15.0801,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.1519,-7.2631,0;-.3481,-6.3971,0;.067,-2.8481,0;.933,-2.3481,0;-4.567,10.6423,0;-5.433,10.1423,0;-13.3385,-13.8971,0;-12.8385,-14.7631,0;-1.933,4.0801,0;-1.067,4.5801,0;-.7141,-7.7631,0;-1.2141,-6.8971,0;-4.067,9.7763,0;-4.933,9.2763,0;-12.4724,-13.3971,0;-11.9724,-14.2631,0;-2.433,4.9462,0;-1.567,5.4462,0;-1.5801,-8.2631,0;-2.0801,-7.3971,0;-3.567,8.9103,0;-4.433,8.4103,0;-11.6064,-12.8971,0;-11.1064,-13.7631,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.4462,-8.7631,0;-2.9462,-7.8971,0;-3.067,8.0442,0;-3.933,7.5442,0;-10.7404,-12.3971,0;-10.2404,-13.2631,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.3122,-9.2631,0;-3.8122,-8.3971,0;-9.8744,-11.8971,0;-9.3744,-12.7631,0;-4.1782,-9.7631,0;-4.6782,-8.8971,0;-9.0083,-11.3971,0;-8.5083,-12.2631,0;-5.0442,-10.2631,0;-5.5442,-9.3971,0;-8.1423,-10.8971,0;-7.6423,-11.7631,0;-5.9103,-10.7631,0;-6.4103,-9.8971,0;-7.2763,-10.3971,0;-6.7763,-11.2631,0;3.1651,-.4821,0;4.0311,.0179,0;4.5311,-.8481,0;3.6651,-1.3481,0;1.884,-5.2631,0;1.384,-4.3971,0;3.116,-3.3971,0;3.616,-4.2631,0;2.75,-4.7631,0;2.5981,.634,0;3.3481,1.067,0;6.0981,-3.6962,0;

Duplicates ChEBI189571_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189571_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189571_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189571_s0_p0.sdf

Formula	C₄₁H₇₈NO₈P
MW	744.04
InChIKey	CJVLBVKIFVTUPS-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	42
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.64
logP	12.309
PSA	144.19
MR	215.526
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-537.02928
PM7_Total_Energy_ev	-8819.03466
PM7_Electronic_Energy_ev	-112218.29998
PM7_Dipole_Debye	4.19562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	754.3
PM7_COSMO_Volue_cubic_ang	1056.37
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	9.243
PM7_Global_Hardness_ev	4.6215
PM7_Global_Softness_ev	0.21637996321540626
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-1.155375
PM7_Electrophilicity_ev	2.749834712755599
OPENEYE_Name	[(2~{S})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4~{Z},7~{Z})-octadeca-4,7-dienoyl]oxy-propyl] octadecanoate
SMILES	C(=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CC=CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CCCCCCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,30-28-/t39-/m0/s1
AuxInfo	1/1/N:8,7,15,14,19,18,23,22,27,26,30,28,32,24,34,20,36,16,35,11,33,4,31,2,29,9,25,1,21,3,17,10,12,13,37,38,39,40,41,5,6,42,43,44,45,46,47,49,50,48,51/E:(45,46)/F:8,7,15,14,19,18,23,22,27,26,30,28,32,24,34,20,36,16,35,11,33,4,31,2,29,9,25,1,21,3,17,10,12,13,37,38,39,40,41,5,6,42,43,44,46,45,47,49,50,48,51/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6s10;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32;s33;s34s35;;s37;;;s39s40;s37;d5;d6;;;s5s39;s6s41;s38;s40;d45s46s49s50;s1;s2;s3;s4;s7;s7;s7;s8;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;s42;s42;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.7679,-6.3301,0;1,-3.4641,0;-5.5,11.2583,0;-13.9545,-14.8301,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-.0981,-6.8301,0;.5,-2.5981,0;-5,10.3923,0;-13.0885,-14.3301,0;-1.5,4.3301,0;-.9641,-7.3301,0;-4.5,9.5263,0;-12.2224,-13.8301,0;-2,5.1962,0;-1.8301,-7.8301,0;-4,8.6603,0;-11.3564,-13.3301,0;-2.5,6.0622,0;-2.6962,-8.3301,0;-3.5,7.7942,0;-10.4904,-12.8301,0;-3,6.9282,0;-3.5622,-8.8301,0;-9.6244,-12.3301,0;-4.4282,-9.3301,0;-8.7583,-11.8301,0;-5.2942,-9.8301,0;-7.8923,-11.3301,0;-6.1603,-10.3301,0;-7.0263,-10.8301,0;3.5981,-.2321,0;4.0981,-1.0981,0;1.634,-4.8301,0;3.366,-3.8301,0;2.5,-4.3301,0;3.0981,.634,0;1.634,-6.8301,0;.5,-4.3301,0;5.9641,-2.3301,0;5.5981,-3.6962,0;.7679,-5.3301,0;2,-3.4641,0;4.5981,-1.9641,0;4.2321,-3.3301,0;5.0981,-2.8301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-5.933,11.0083,0;-5.067,11.5083,0;-5.75,11.6913,0;-13.7045,-15.2631,0;-14.2045,-14.3971,0;-14.3875,-15.0801,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.1519,-7.2631,0;-.3481,-6.3971,0;.067,-2.8481,0;.933,-2.3481,0;-4.567,10.6423,0;-5.433,10.1423,0;-13.3385,-13.8971,0;-12.8385,-14.7631,0;-1.933,4.0801,0;-1.067,4.5801,0;-.7141,-7.7631,0;-1.2141,-6.8971,0;-4.067,9.7763,0;-4.933,9.2763,0;-12.4724,-13.3971,0;-11.9724,-14.2631,0;-2.433,4.9462,0;-1.567,5.4462,0;-1.5801,-8.2631,0;-2.0801,-7.3971,0;-3.567,8.9103,0;-4.433,8.4103,0;-11.6064,-12.8971,0;-11.1064,-13.7631,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.4462,-8.7631,0;-2.9462,-7.8971,0;-3.067,8.0442,0;-3.933,7.5442,0;-10.7404,-12.3971,0;-10.2404,-13.2631,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.3122,-9.2631,0;-3.8122,-8.3971,0;-9.8744,-11.8971,0;-9.3744,-12.7631,0;-4.1782,-9.7631,0;-4.6782,-8.8971,0;-9.0083,-11.3971,0;-8.5083,-12.2631,0;-5.0442,-10.2631,0;-5.5442,-9.3971,0;-8.1423,-10.8971,0;-7.6423,-11.7631,0;-5.9103,-10.7631,0;-6.4103,-9.8971,0;-7.2763,-10.3971,0;-6.7763,-11.2631,0;3.1651,-.4821,0;4.0311,.0179,0;4.5311,-.8481,0;3.6651,-1.3481,0;1.884,-5.2631,0;1.384,-4.3971,0;3.116,-3.3971,0;3.616,-4.2631,0;2.75,-4.7631,0;2.5981,.634,0;3.3481,1.067,0;6.0981,-3.6962,0;
Duplicates	ChEBI189571_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189571_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189571_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189571_s0_p0.sdf