CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188378_s0_p0 (102705)

Formula C₂₉H₅₃NO₁₀P

MW 606.71

InChIKey UUWGXMBMKVCUIX-UMHNSTTPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 95

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 94

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.26

logP 6.0016

PSA 181.49

MR 159.678

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -604.90205

PM7_Total_Energy_ev -7599.07933

PM7_Electronic_Energy_ev -79127.95106

PM7_Dipole_Debye 27.84953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.296

PM7_LUMO_Energy_ev 1.392

PM7_COSMO_Area_square_ang 610.84

PM7_COSMO_Volue_cubic_ang 802.42

PM7_Electron_Affinity_ev -1.392

PM7_Ionization_Energy_ev 5.296

PM7_Energy_Gap_ev 6.688

PM7_Global_Hardness_ev 3.344

PM7_Global_Softness_ev 0.29904306220095694

PM7_Chemical_Potential_ev -1.952

PM7_Electronigativity_ev 1.952

PM7_Back_Donation_Energy_ev -0.836

PM7_Electrophilicity_ev 0.5697224880382775

OPENEYE_Name 2-aminoethyl [(2~{R})-3-hexadecanoyloxy-2-[(~{E},5~{R})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-propyl] phosphate

SMILES C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCCN)O)C=O

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

InChI 1/C29H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(33)37-24-27(25-39-41(35,36)38-23-21-30)40-29(34)20-15-17-26(32)18-16-22-31/h16,18,22,26-27,32H,2-15,17,19-21,23-25,30H2,1H3,(H,35,36)/p-1/fC29H53NO10P/q-1

InChI_3D 1S/C29H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(33)37-24-27(25-39-41(35,36)38-23-21-30)40-29(34)20-15-17-26(32)18-16-22-31/h16,18,22,26-27,32H,2-15,17,19-21,23-25,30H2,1H3,(H,35,36)/b18-16+/t26-,27-/m1/s1

AuxInfo 1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,1,23,2,7,8,24,3,25,26,27,28,29,4,5,30,32,36,33,34,31,35,37,39,40,38,41/E:(35,36)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s28;s4s26;s5s29;s25;s27;s31d35s39s40;s1;s2;s3;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;/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;5.5981,-3.6962,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;6.5981,-5.4282,0;-.866,-2.2321,0;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;-.25,1.299,0;-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;8.4462,-2.6292,0;8.9462,-3.4952,0;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;9.5622,-2.0622,0;9.9952,-2.8122,0;-1.299,-1.9821,0;

Duplicates ChEBI188378_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188378_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188378_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188378_s0_p0.sdf

Formula	C₂₉H₅₃NO₁₀P
MW	606.71
InChIKey	UUWGXMBMKVCUIX-UMHNSTTPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	95
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	94
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.26
logP	6.0016
PSA	181.49
MR	159.678
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-604.90205
PM7_Total_Energy_ev	-7599.07933
PM7_Electronic_Energy_ev	-79127.95106
PM7_Dipole_Debye	27.84953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.296
PM7_LUMO_Energy_ev	1.392
PM7_COSMO_Area_square_ang	610.84
PM7_COSMO_Volue_cubic_ang	802.42
PM7_Electron_Affinity_ev	-1.392
PM7_Ionization_Energy_ev	5.296
PM7_Energy_Gap_ev	6.688
PM7_Global_Hardness_ev	3.344
PM7_Global_Softness_ev	0.29904306220095694
PM7_Chemical_Potential_ev	-1.952
PM7_Electronigativity_ev	1.952
PM7_Back_Donation_Energy_ev	-0.836
PM7_Electrophilicity_ev	0.5697224880382775
OPENEYE_Name	2-aminoethyl [(2~{R})-3-hexadecanoyloxy-2-[(~{E},5~{R})-5-hydroxy-8-oxo-oct-6-enoyl]oxy-propyl] phosphate
SMILES	C(=CC(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCCN)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC[C@H](/C=C/C=O)O)CO[P@](=O)(OCCN)O
InChI	1/C29H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(33)37-24-27(25-39-41(35,36)38-23-21-30)40-29(34)20-15-17-26(32)18-16-22-31/h16,18,22,26-27,32H,2-15,17,19-21,23-25,30H2,1H3,(H,35,36)/p-1/fC29H53NO10P/q-1
InChI_3D	1S/C29H54NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-28(33)37-24-27(25-39-41(35,36)38-23-21-30)40-29(34)20-15-17-26(32)18-16-22-31/h16,18,22,26-27,32H,2-15,17,19-21,23-25,30H2,1H3,(H,35,36)/b18-16+/t26-,27-/m1/s1
AuxInfo	1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,11,1,23,2,7,8,24,3,25,26,27,28,29,4,5,30,32,36,33,34,31,35,37,39,40,38,41/E:(35,36)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s28;s4s26;s5s29;s25;s27;s31d35s39s40;s1;s2;s3;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;/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;5.5981,-3.6962,0;-1.5,.866,0;2.634,-8.5622,0;1.5,-6.0622,0;6.5981,-5.4282,0;-.866,-2.2321,0;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;-.25,1.299,0;-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;8.4462,-2.6292,0;8.9462,-3.4952,0;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;9.5622,-2.0622,0;9.9952,-2.8122,0;-1.299,-1.9821,0;
Duplicates	ChEBI188378_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188378_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188378_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188378_s0_p0.sdf