CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178016_s0_p7 (94214)

Formula C₄₂H₇₁NO₁₁P

MW 797

InChIKey LDKNBDSSEIJGHF-DQRPCVCVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 128

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 42

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 6.73

logP 8.6439

PSA 203.34

MR 223.102

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -649.24656

PM7_Total_Energy_ev -9733.72961

PM7_Electronic_Energy_ev -129114.9295

PM7_Dipole_Debye 7.71474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.604

PM7_LUMO_Energy_ev 2.16

PM7_COSMO_Area_square_ang 713.53

PM7_COSMO_Volue_cubic_ang 1076.85

PM7_Electron_Affinity_ev -2.16

PM7_Ionization_Energy_ev 6.604

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -2.222

PM7_Electronigativity_ev 2.222

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 0.5633596531264263

OPENEYE_Name (2~{R})-2-azaniumyl-3-[[(2~{S})-3-hexadecanoyloxy-2-[(5~{R},6~{E},8~{Z},11~{Z},14~{Z},17~{Z})-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC=CCC=CCC)C=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCC[C@H](/C=C/C=CC/C=CC/C=CC/C=CCC)O)CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O

InChI 1/C42H72NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-37(44)31-29-33-41(46)54-38(35-52-55(49,50)53-36-39(43)42(47)48)34-51-40(45)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27,30,37-39,44H,3-4,6,8-10,12,14-16,18,20-22,24,26,28-29,31-36,43H2,1-2H3,(H,47,48)(H,49,50)/p-1/fC42H71NO11P/h43H/q-1

InChI_3D 1S/C42H72NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-37(44)31-29-33-41(46)54-38(35-52-55(49,50)53-36-39(43)42(47)48)34-51-40(45)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27,30,37-39,44H,3-4,6,8-10,12,14-16,18,20-22,24,26,28-29,31-36,43H2,1-2H3,(H,47,48)(H,49,50)/p+1/b7-5-,13-11-,19-17-,25-23-,30-27+/t37-,38-,39+/m0/s1

AuxInfo 1/1/N:14,15,19,22,10,25,9,27,18,29,8,31,7,33,17,35,6,34,5,32,16,30,3,28,1,26,2,23,24,4,36,20,21,38,39,37,40,42,41,11,12,13,43,49,44,45,46,48,47,50,51,54,53,52,55/E:(47,48)(49,50)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;;;;;s3s5;s6s7;s8s9;s10s14;s11;s12;s15;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;s24;;;;s4s36;s13s37;s38s39;s41;d11;d12;d13;;s13;s40;;s11s38;s12s42;s37;s39;d47s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s42;s43;s43;s49;s43;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;0,3.4641,0;-2,3.4641,0;-2.5,4.3301,0;-4.5,4.3301,0;-5,5.1962,0;-3.7679,-8.0622,0;-4,-5.1962,0;-10.1962,-2.1962,0;-7,5.1962,0;9.2224,-15.5622,0;0,1.7321,0;-1,3.4641,0;-3.5,4.3301,0;-6,5.1962,0;-2.9019,-8.5622,0;-3.5,-4.3301,0;8.3564,-15.0622,0;-2.0359,-9.0622,0;-3,-3.4641,0;7.4904,-14.5622,0;-1.1699,-9.5622,0;6.6244,-14.0622,0;-.3038,-10.0622,0;5.7583,-13.5622,0;.5622,-10.5622,0;4.8923,-13.0622,0;1.4282,-11.0622,0;4.0263,-12.5622,0;2.2942,-11.5622,0;3.1603,-12.0622,0;-2.5,-2.5981,0;-9.8301,-3.5622,0;-4.634,-6.5622,0;-6.366,-5.5622,0;-2,-1.7321,0;-10.6962,-3.0622,0;-5.5,-6.0622,0;-11.5622,-2.5622,0;-4.634,-8.5622,0;-3.5,-6.0622,0;-9.1962,-2.1962,0;-7.5981,-3.6962,0;-10.6962,-1.3301,0;-2.866,-1.2321,0;-8.5981,-5.4282,0;-3.7679,-7.0622,0;-5,-5.1962,0;-8.9641,-4.0622,0;-7.2321,-5.0622,0;-8.0981,-4.5622,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;1,2.5981,0;.25,3.8971,0;-2.25,3.0311,0;-2.25,4.7631,0;-4.75,3.8971,0;-4.75,5.6292,0;-7,4.6962,0;-7,5.6962,0;-7.5,5.1962,0;8.9724,-15.9952,0;9.4724,-15.1292,0;9.6554,-15.8122,0;.433,1.4821,0;-.433,1.9821,0;-1,2.9641,0;-1,3.9641,0;-3.5,3.8301,0;-3.5,4.8301,0;-6,4.6962,0;-6,5.6962,0;-3.1519,-8.9952,0;-2.6519,-8.1292,0;-3.067,-4.5801,0;-3.933,-4.0801,0;8.6064,-14.6292,0;8.1064,-15.4952,0;-2.2859,-9.4952,0;-1.7859,-8.6292,0;-2.567,-3.7141,0;-3.433,-3.2141,0;7.7404,-14.1292,0;7.2404,-14.9952,0;-1.4199,-9.9952,0;-.9199,-9.1292,0;6.8744,-13.6292,0;6.3744,-14.4952,0;-.5538,-10.4952,0;-.0538,-9.6292,0;6.0083,-13.1292,0;5.5083,-13.9952,0;.3122,-10.9952,0;.8122,-10.1292,0;5.1423,-12.6292,0;4.6423,-13.4952,0;1.1782,-11.4952,0;1.6782,-10.6292,0;4.2763,-12.1292,0;3.7763,-12.9952,0;2.0442,-11.9952,0;2.5442,-11.1292,0;3.4103,-11.6292,0;2.9103,-12.4952,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-10.0801,-3.9952,0;-9.5801,-3.1292,0;-4.884,-6.9952,0;-4.384,-6.1292,0;-6.116,-5.1292,0;-6.616,-5.9952,0;-1.567,-1.9821,0;-10.9462,-3.4952,0;-5.75,-6.4952,0;-11.8122,-2.9952,0;-11.3122,-2.1292,0;-2.866,-.7321,0;-11.9952,-2.3122,0;

Duplicates ChEBI178016_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178016_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178016_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178016_s0_p7.sdf

Formula	C₄₂H₇₁NO₁₁P
MW	797
InChIKey	LDKNBDSSEIJGHF-DQRPCVCVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	128
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	42
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	6.73
logP	8.6439
PSA	203.34
MR	223.102
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-649.24656
PM7_Total_Energy_ev	-9733.72961
PM7_Electronic_Energy_ev	-129114.9295
PM7_Dipole_Debye	7.71474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.604
PM7_LUMO_Energy_ev	2.16
PM7_COSMO_Area_square_ang	713.53
PM7_COSMO_Volue_cubic_ang	1076.85
PM7_Electron_Affinity_ev	-2.16
PM7_Ionization_Energy_ev	6.604
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-2.222
PM7_Electronigativity_ev	2.222
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	0.5633596531264263
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[[(2~{S})-3-hexadecanoyloxy-2-[(5~{R},6~{E},8~{Z},11~{Z},14~{Z},17~{Z})-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC=CCC=CCC)C=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCC[C@H](/C=C/C=CC/C=CC/C=CC/C=CCC)O)CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O
InChI	1/C42H72NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-37(44)31-29-33-41(46)54-38(35-52-55(49,50)53-36-39(43)42(47)48)34-51-40(45)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27,30,37-39,44H,3-4,6,8-10,12,14-16,18,20-22,24,26,28-29,31-36,43H2,1-2H3,(H,47,48)(H,49,50)/p-1/fC42H71NO11P/h43H/q-1
InChI_3D	1S/C42H72NO11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-37(44)31-29-33-41(46)54-38(35-52-55(49,50)53-36-39(43)42(47)48)34-51-40(45)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27,30,37-39,44H,3-4,6,8-10,12,14-16,18,20-22,24,26,28-29,31-36,43H2,1-2H3,(H,47,48)(H,49,50)/p+1/b7-5-,13-11-,19-17-,25-23-,30-27+/t37-,38-,39+/m0/s1
AuxInfo	1/1/N:14,15,19,22,10,25,9,27,18,29,8,31,7,33,17,35,6,34,5,32,16,30,3,28,1,26,2,23,24,4,36,20,21,38,39,37,40,42,41,11,12,13,43,49,44,45,46,48,47,50,51,54,53,52,55/E:(47,48)(49,50)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;;;;;s3s5;s6s7;s8s9;s10s14;s11;s12;s15;s20;s21;s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33s34;s24;;;;s4s36;s13s37;s38s39;s41;d11;d12;d13;;s13;s40;;s11s38;s12s42;s37;s39;d47s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s42;s43;s43;s49;s43;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;0,3.4641,0;-2,3.4641,0;-2.5,4.3301,0;-4.5,4.3301,0;-5,5.1962,0;-3.7679,-8.0622,0;-4,-5.1962,0;-10.1962,-2.1962,0;-7,5.1962,0;9.2224,-15.5622,0;0,1.7321,0;-1,3.4641,0;-3.5,4.3301,0;-6,5.1962,0;-2.9019,-8.5622,0;-3.5,-4.3301,0;8.3564,-15.0622,0;-2.0359,-9.0622,0;-3,-3.4641,0;7.4904,-14.5622,0;-1.1699,-9.5622,0;6.6244,-14.0622,0;-.3038,-10.0622,0;5.7583,-13.5622,0;.5622,-10.5622,0;4.8923,-13.0622,0;1.4282,-11.0622,0;4.0263,-12.5622,0;2.2942,-11.5622,0;3.1603,-12.0622,0;-2.5,-2.5981,0;-9.8301,-3.5622,0;-4.634,-6.5622,0;-6.366,-5.5622,0;-2,-1.7321,0;-10.6962,-3.0622,0;-5.5,-6.0622,0;-11.5622,-2.5622,0;-4.634,-8.5622,0;-3.5,-6.0622,0;-9.1962,-2.1962,0;-7.5981,-3.6962,0;-10.6962,-1.3301,0;-2.866,-1.2321,0;-8.5981,-5.4282,0;-3.7679,-7.0622,0;-5,-5.1962,0;-8.9641,-4.0622,0;-7.2321,-5.0622,0;-8.0981,-4.5622,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;1,2.5981,0;.25,3.8971,0;-2.25,3.0311,0;-2.25,4.7631,0;-4.75,3.8971,0;-4.75,5.6292,0;-7,4.6962,0;-7,5.6962,0;-7.5,5.1962,0;8.9724,-15.9952,0;9.4724,-15.1292,0;9.6554,-15.8122,0;.433,1.4821,0;-.433,1.9821,0;-1,2.9641,0;-1,3.9641,0;-3.5,3.8301,0;-3.5,4.8301,0;-6,4.6962,0;-6,5.6962,0;-3.1519,-8.9952,0;-2.6519,-8.1292,0;-3.067,-4.5801,0;-3.933,-4.0801,0;8.6064,-14.6292,0;8.1064,-15.4952,0;-2.2859,-9.4952,0;-1.7859,-8.6292,0;-2.567,-3.7141,0;-3.433,-3.2141,0;7.7404,-14.1292,0;7.2404,-14.9952,0;-1.4199,-9.9952,0;-.9199,-9.1292,0;6.8744,-13.6292,0;6.3744,-14.4952,0;-.5538,-10.4952,0;-.0538,-9.6292,0;6.0083,-13.1292,0;5.5083,-13.9952,0;.3122,-10.9952,0;.8122,-10.1292,0;5.1423,-12.6292,0;4.6423,-13.4952,0;1.1782,-11.4952,0;1.6782,-10.6292,0;4.2763,-12.1292,0;3.7763,-12.9952,0;2.0442,-11.9952,0;2.5442,-11.1292,0;3.4103,-11.6292,0;2.9103,-12.4952,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-10.0801,-3.9952,0;-9.5801,-3.1292,0;-4.884,-6.9952,0;-4.384,-6.1292,0;-6.116,-5.1292,0;-6.616,-5.9952,0;-1.567,-1.9821,0;-10.9462,-3.4952,0;-5.75,-6.4952,0;-11.8122,-2.9952,0;-11.3122,-2.1292,0;-2.866,-.7321,0;-11.9952,-2.3122,0;
Duplicates	ChEBI178016_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178016_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178016_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178016_s0_p7.sdf