CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187652_s0_p7 (102061)

Formula C₂₉H₅₃NO₁₁P

MW 622.71

InChIKey GHAGXTIPRXJPAN-KUWUIUFSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 97

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 96

Rotat_Bonds 34

Unbranched_Chain 15

Chiral_Centers 2

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 5.31

logP 4.4702

PSA 203.34

MR 162.507

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -667.62893

PM7_Total_Energy_ev -7895.00923

PM7_Electronic_Energy_ev -87227.91863

PM7_Dipole_Debye 10.70667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.701

PM7_LUMO_Energy_ev 2.518

PM7_COSMO_Area_square_ang 571.78

PM7_COSMO_Volue_cubic_ang 801.56

PM7_Electron_Affinity_ev -2.518

PM7_Ionization_Energy_ev 5.701

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -1.5915

PM7_Electronigativity_ev 1.5915

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 0.30817280082735127

OPENEYE_Name (~{E},4~{R})-8-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-hydroxy-8-oxo-oct-2-enoate

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

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

InChI 1/C29H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-26(24-40-42(36,37)39-22-21-30)41-29(35)18-15-16-25(31)19-20-27(32)33/h19-20,25-26,31H,2-18,21-24,30H2,1H3,(H,32,33)(H,36,37)/p-1/fC29H53NO11P/h30H/q-1

InChI_3D 1S/C29H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-26(24-40-42(36,37)39-22-21-30)41-29(35)18-15-16-25(31)19-20-27(32)33/h19-20,25-26,31H,2-18,21-24,30H2,1H3,(H,32,33)(H,36,37)/p+1/b20-19+/t25-,26-/m1/s1

AuxInfo 1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,23,7,8,2,1,24,25,26,27,28,29,3,4,5,30,36,31,35,32,33,34,37,38,40,41,39,42/E:(32,33)(36,37)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s11;;s24;;;s2s23;s26s27;s24;d3;d4;d5;;s3;s28;;s4s26;s5s29;s25;s27;d34s37s40s41;s1;s2;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;s29;s30;s30;s36;s30;/rC:;-.5,-.866,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-11.2224,-15.5622,0;.9019,-8.5622,0;1.5,-4.3301,0;-10.3564,-15.0622,0;.0359,-9.0622,0;1,-3.4641,0;-9.4904,-14.5622,0;-.8301,-9.5622,0;-8.6244,-14.0622,0;-1.6962,-10.0622,0;-7.7583,-13.5622,0;-2.5622,-10.5622,0;-6.8923,-13.0622,0;-3.4282,-11.0622,0;-6.0263,-12.5622,0;-4.2942,-11.5622,0;-5.1603,-12.0622,0;.5,-2.5981,0;8.6962,-3.0622,0;7.8301,-3.5622,0;2.634,-6.5622,0;4.366,-5.5622,0;0,-1.7321,0;3.5,-6.0622,0;9.5622,-2.5622,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;5.5981,-3.6962,0;0,1.7321,0;-.866,-2.2321,0;6.5981,-5.4282,0;1.7679,-7.0622,0;3,-5.1962,0;6.9641,-4.0622,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-10.9724,-15.9952,0;-11.4724,-15.1292,0;-11.6554,-15.8122,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-10.6064,-14.6292,0;-10.1064,-15.4952,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-9.7404,-14.1292,0;-9.2404,-14.9952,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-8.8744,-13.6292,0;-8.3744,-14.4952,0;-1.4462,-10.4952,0;-1.9462,-9.6292,0;-8.0083,-13.1292,0;-7.5083,-13.9952,0;-2.3122,-10.9952,0;-2.8122,-10.1292,0;-7.1423,-12.6292,0;-6.6423,-13.4952,0;-3.1782,-11.4952,0;-3.6782,-10.6292,0;-6.2763,-12.1292,0;-5.7763,-12.9952,0;-4.0442,-11.9952,0;-4.5442,-11.1292,0;-5.4103,-11.6292,0;-4.9103,-12.4952,0;.067,-2.8481,0;.933,-2.3481,0;8.9462,-3.4952,0;8.4462,-2.6292,0;8.0801,-3.9952,0;7.5801,-3.1292,0;2.884,-6.9952,0;2.384,-6.1292,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;3.75,-6.4952,0;9.8122,-2.9952,0;9.3122,-2.1292,0;-1.299,-1.9821,0;9.9952,-2.3122,0;

Duplicates ChEBI187652_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187652_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187652_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187652_s0_p7.sdf

Formula	C₂₉H₅₃NO₁₁P
MW	622.71
InChIKey	GHAGXTIPRXJPAN-KUWUIUFSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	97
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	96
Rotat_Bonds	34
Unbranched_Chain	15
Chiral_Centers	2
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	5.31
logP	4.4702
PSA	203.34
MR	162.507
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-667.62893
PM7_Total_Energy_ev	-7895.00923
PM7_Electronic_Energy_ev	-87227.91863
PM7_Dipole_Debye	10.70667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.701
PM7_LUMO_Energy_ev	2.518
PM7_COSMO_Area_square_ang	571.78
PM7_COSMO_Volue_cubic_ang	801.56
PM7_Electron_Affinity_ev	-2.518
PM7_Ionization_Energy_ev	5.701
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-1.5915
PM7_Electronigativity_ev	1.5915
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	0.30817280082735127
OPENEYE_Name	(~{E},4~{R})-8-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-4-hydroxy-8-oxo-oct-2-enoate
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])O)C(=O)[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C(=O)O)O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C29H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-26(24-40-42(36,37)39-22-21-30)41-29(35)18-15-16-25(31)19-20-27(32)33/h19-20,25-26,31H,2-18,21-24,30H2,1H3,(H,32,33)(H,36,37)/p-1/fC29H53NO11P/h30H/q-1
InChI_3D	1S/C29H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-26(24-40-42(36,37)39-22-21-30)41-29(35)18-15-16-25(31)19-20-27(32)33/h19-20,25-26,31H,2-18,21-24,30H2,1H3,(H,32,33)(H,36,37)/p+1/b20-19+/t25-,26-/m1/s1
AuxInfo	1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,23,7,8,2,1,24,25,26,27,28,29,3,4,5,30,36,31,35,32,33,34,37,38,40,41,39,42/E:(32,33)(36,37)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s11;;s24;;;s2s23;s26s27;s24;d3;d4;d5;;s3;s28;;s4s26;s5s29;s25;s27;d34s37s40s41;s1;s2;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;s29;s30;s30;s36;s30;/rC:;-.5,-.866,0;-.5,.866,0;1.7679,-8.0622,0;2,-5.1962,0;-11.2224,-15.5622,0;.9019,-8.5622,0;1.5,-4.3301,0;-10.3564,-15.0622,0;.0359,-9.0622,0;1,-3.4641,0;-9.4904,-14.5622,0;-.8301,-9.5622,0;-8.6244,-14.0622,0;-1.6962,-10.0622,0;-7.7583,-13.5622,0;-2.5622,-10.5622,0;-6.8923,-13.0622,0;-3.4282,-11.0622,0;-6.0263,-12.5622,0;-4.2942,-11.5622,0;-5.1603,-12.0622,0;.5,-2.5981,0;8.6962,-3.0622,0;7.8301,-3.5622,0;2.634,-6.5622,0;4.366,-5.5622,0;0,-1.7321,0;3.5,-6.0622,0;9.5622,-2.5622,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;5.5981,-3.6962,0;0,1.7321,0;-.866,-2.2321,0;6.5981,-5.4282,0;1.7679,-7.0622,0;3,-5.1962,0;6.9641,-4.0622,0;5.2321,-5.0622,0;6.0981,-4.5622,0;.5,0,0;-1,-.866,0;-10.9724,-15.9952,0;-11.4724,-15.1292,0;-11.6554,-15.8122,0;1.1519,-8.9952,0;.6519,-8.1292,0;1.067,-4.5801,0;1.933,-4.0801,0;-10.6064,-14.6292,0;-10.1064,-15.4952,0;.2859,-9.4952,0;-.2141,-8.6292,0;.567,-3.7141,0;1.433,-3.2141,0;-9.7404,-14.1292,0;-9.2404,-14.9952,0;-.5801,-9.9952,0;-1.0801,-9.1292,0;-8.8744,-13.6292,0;-8.3744,-14.4952,0;-1.4462,-10.4952,0;-1.9462,-9.6292,0;-8.0083,-13.1292,0;-7.5083,-13.9952,0;-2.3122,-10.9952,0;-2.8122,-10.1292,0;-7.1423,-12.6292,0;-6.6423,-13.4952,0;-3.1782,-11.4952,0;-3.6782,-10.6292,0;-6.2763,-12.1292,0;-5.7763,-12.9952,0;-4.0442,-11.9952,0;-4.5442,-11.1292,0;-5.4103,-11.6292,0;-4.9103,-12.4952,0;.067,-2.8481,0;.933,-2.3481,0;8.9462,-3.4952,0;8.4462,-2.6292,0;8.0801,-3.9952,0;7.5801,-3.1292,0;2.884,-6.9952,0;2.384,-6.1292,0;4.116,-5.1292,0;4.616,-5.9952,0;.433,-1.4821,0;3.75,-6.4952,0;9.8122,-2.9952,0;9.3122,-2.1292,0;-1.299,-1.9821,0;9.9952,-2.3122,0;
Duplicates	ChEBI187652_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187652_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187652_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187652_s0_p7.sdf