CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186530_s0_p7 (101051)

Formula C₂₈H₅₂NO₁₀P

MW 593.69

InChIKey UYWHOTHDXIKERB-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 32

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.77

logP 4.1944

PSA 183.11

MR 156.128

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -532.29164

PM7_Total_Energy_ev -7459.46262

PM7_Electronic_Energy_ev -76624.19277

PM7_Dipole_Debye 12.77021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 597.57

PM7_COSMO_Volue_cubic_ang 740.81

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 9.001

PM7_Global_Hardness_ev 4.5005

PM7_Global_Softness_ev 0.22219753360737696

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -1.125125

PM7_Electrophilicity_ev 2.44009357293634

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-hexadecanoyloxy-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-propyl] phosphate

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

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

InChI 1/C28H52NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(32)36-23-26(24-38-40(34,35)37-22-20-29)39-28(33)19-18-25(31)16-15-21-30/h15-16,21,25-26,31H,2-14,17-20,22-24,29H2,1H3,(H,34,35)/f/h29H

InChI_3D 1S/C28H52NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(32)36-23-26(24-38-40(34,35)37-22-20-29)39-28(33)19-18-25(31)16-15-21-30/h15-16,21,25-26,31H,2-14,17-20,22-24,29H2,1H3,(H,34,35)/p+1/b16-15+/t25-,26+/m0/s1

AuxInfo 1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,1,2,7,11,8,23,3,24,25,26,27,28,4,5,29,30,34,31,32,33,35,36,38,39,37,40/E:(34,35)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s23;;;s2s11;s25s26;s23;d3;d4;d5;;s27;;s4s25;s5s28;s24;s26;d33s35s38s39;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;s28;s29;s29;s34;s29;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1962,0;8.1962,-2.1962,0;7.3301,-2.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;9.0622,-1.6962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;5.0981,-2.8301,0;-.866,-2.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;6.4641,-3.1962,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1554,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;8.4462,-2.6292,0;7.9462,-1.7631,0;7.5801,-3.1292,0;7.0801,-2.2631,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.25,-5.6292,0;9.3122,-2.1292,0;8.8122,-1.2631,0;-1.299,-1.9821,0;9.4952,-1.4462,0;

Duplicates ChEBI186530_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186530_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186530_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186530_s0_p7.sdf

Formula	C₂₈H₅₂NO₁₀P
MW	593.69
InChIKey	UYWHOTHDXIKERB-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	32
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.77
logP	4.1944
PSA	183.11
MR	156.128
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-532.29164
PM7_Total_Energy_ev	-7459.46262
PM7_Electronic_Energy_ev	-76624.19277
PM7_Dipole_Debye	12.77021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	597.57
PM7_COSMO_Volue_cubic_ang	740.81
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	9.001
PM7_Global_Hardness_ev	4.5005
PM7_Global_Softness_ev	0.22219753360737696
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-1.125125
PM7_Electrophilicity_ev	2.44009357293634
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-hexadecanoyloxy-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-propyl] phosphate
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C=O)O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C28H52NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(32)36-23-26(24-38-40(34,35)37-22-20-29)39-28(33)19-18-25(31)16-15-21-30/h15-16,21,25-26,31H,2-14,17-20,22-24,29H2,1H3,(H,34,35)/f/h29H
InChI_3D	1S/C28H52NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(32)36-23-26(24-38-40(34,35)37-22-20-29)39-28(33)19-18-25(31)16-15-21-30/h15-16,21,25-26,31H,2-14,17-20,22-24,29H2,1H3,(H,34,35)/p+1/b16-15+/t25-,26+/m0/s1
AuxInfo	1/1/N:6,9,12,14,16,18,20,22,21,19,17,15,13,10,1,2,7,11,8,23,3,24,25,26,27,28,4,5,29,30,34,31,32,33,35,36,38,39,37,40/E:(34,35)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;s23;;;s2s11;s25s26;s23;d3;d4;d5;;s27;;s4s25;s5s28;s24;s26;d33s35s38s39;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;s28;s29;s29;s34;s29;/rC:;-.5,-.866,0;-.5,.866,0;1.2679,-7.1962,0;1.5,-4.3301,0;-11.7224,-14.6961,0;.4019,-7.6962,0;1,-3.4641,0;-10.8564,-14.1961,0;-.4641,-8.1962,0;.5,-2.5981,0;-9.9904,-13.6961,0;-1.3301,-8.6962,0;-9.1244,-13.1961,0;-2.1962,-9.1962,0;-8.2583,-12.6961,0;-3.0622,-9.6962,0;-7.3923,-12.1961,0;-3.9282,-10.1962,0;-6.5263,-11.6961,0;-4.7942,-10.6962,0;-5.6603,-11.1962,0;8.1962,-2.1962,0;7.3301,-2.6962,0;2.134,-5.6962,0;3.866,-4.6962,0;0,-1.7321,0;3,-5.1962,0;9.0622,-1.6962,0;-1.5,.866,0;2.134,-7.6962,0;1,-5.1962,0;5.0981,-2.8301,0;-.866,-2.2321,0;6.0981,-4.5622,0;1.2679,-6.1962,0;2.5,-4.3301,0;6.4641,-3.1962,0;4.7321,-4.1962,0;5.5981,-3.6962,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-11.4724,-15.1292,0;-11.9724,-14.2631,0;-12.1554,-14.9461,0;.6519,-8.1292,0;.1519,-7.2631,0;.567,-3.7141,0;1.433,-3.2141,0;-11.1064,-13.7631,0;-10.6064,-14.6292,0;-.2141,-8.6292,0;-.7141,-7.7631,0;.067,-2.8481,0;.933,-2.3481,0;-10.2404,-13.2631,0;-9.7404,-14.1292,0;-1.0801,-9.1292,0;-1.5801,-8.2631,0;-9.3744,-12.7631,0;-8.8744,-13.6292,0;-1.9462,-9.6292,0;-2.4462,-8.7631,0;-8.5083,-12.2631,0;-8.0083,-13.1292,0;-2.8122,-10.1292,0;-3.3122,-9.2631,0;-7.6423,-11.7631,0;-7.1423,-12.6292,0;-3.6782,-10.6292,0;-4.1782,-9.7631,0;-6.7763,-11.2631,0;-6.2763,-12.1292,0;-4.5442,-11.1292,0;-5.0442,-10.2631,0;-5.9103,-10.7631,0;-5.4103,-11.6292,0;8.4462,-2.6292,0;7.9462,-1.7631,0;7.5801,-3.1292,0;7.0801,-2.2631,0;2.384,-6.1292,0;1.884,-5.2631,0;3.616,-4.2631,0;4.116,-5.1292,0;.433,-1.4821,0;3.25,-5.6292,0;9.3122,-2.1292,0;8.8122,-1.2631,0;-1.299,-1.9821,0;9.4952,-1.4462,0;
Duplicates	ChEBI186530_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186530_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186530_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186530_s0_p7.sdf