CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184632_s0_p7 (99336)

Formula C₂₆H₄₉NO₁₀P

MW 566.65

InChIKey FKRARUNJJAIMOK-DVJHAUFANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 89

Number_Heavy_Atoms 38

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.03

logP 4.5531

PSA 183.11

MR 147.398

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -633.20592

PM7_Total_Energy_ev -7177.43199

PM7_Electronic_Energy_ev -77881.3742

PM7_Dipole_Debye 12.66815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.512

PM7_LUMO_Energy_ev 3.199

PM7_COSMO_Area_square_ang 502.71

PM7_COSMO_Volue_cubic_ang 731.66

PM7_Electron_Affinity_ev -3.199

PM7_Ionization_Energy_ev 5.512

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -1.1565

PM7_Electronigativity_ev 1.1565

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 0.1535406095741017

OPENEYE_Name 5-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-5-oxo-pentanoate

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

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

InChI 1/C26H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)34-21-23(22-36-38(32,33)35-20-19-27)37-26(31)18-15-16-24(28)29/h23H,2-22,27H2,1H3,(H,28,29)(H,32,33)/p-1/fC26H49NO10P/h27H/q-1

InChI_3D 1S/C26H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)34-21-23(22-36-38(32,33)35-20-19-27)37-26(31)18-15-16-24(28)29/h23H,2-22,27H2,1H3,(H,28,29)(H,32,33)/p+1/t23-/m1/s1

AuxInfo 1/1/N:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,22,23,24,25,26,1,2,3,27,28,32,29,30,31,33,34,36,37,35,38/E:(28,29)(32,33)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s22;;;s24s25;s22;d1;d2;d3;;s1;;s2s24;s3s26;s23;s25;d31s33s36s37;s4;s4;s4;s5;s5;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;s27;s27;s27;/rC:;-4.5981,-4.6962,0;-2,-3.4641,0;-4.5981,-19.6962,0;-.5,-.866,0;-4.5981,-5.6962,0;-1.5,-2.5981,0;-4.5981,-18.6962,0;-1,-1.7321,0;-4.5981,-6.6962,0;-4.5981,-17.6962,0;-4.5981,-7.6962,0;-4.5981,-16.6962,0;-4.5981,-8.6962,0;-4.5981,-15.6962,0;-4.5981,-9.6962,0;-4.5981,-14.6962,0;-4.5981,-10.6962,0;-4.5981,-13.6962,0;-4.5981,-11.6962,0;-4.5981,-12.6962,0;3.1962,-8.1962,0;2.3301,-7.6962,0;-2.866,-4.6962,0;-1.134,-5.6962,0;-2,-5.1962,0;4.0622,-8.6962,0;1,0,0;-5.4641,-4.1962,0;-3,-3.4641,0;1.0981,-5.8301,0;-.5,.866,0;.0981,-7.5622,0;-3.7321,-4.1962,0;-1.5,-4.3301,0;1.4641,-7.1962,0;-.268,-6.1962,0;.5981,-6.6962,0;-5.0981,-19.6962,0;-4.0981,-19.6962,0;-4.5981,-20.1962,0;-.067,-1.116,0;-.933,-.616,0;-5.0981,-5.6962,0;-4.0981,-5.6962,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.0981,-18.6962,0;-5.0981,-18.6962,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.0981,-6.6962,0;-4.0981,-6.6962,0;-4.0981,-17.6962,0;-5.0981,-17.6962,0;-5.0981,-7.6962,0;-4.0981,-7.6962,0;-4.0981,-16.6962,0;-5.0981,-16.6962,0;-5.0981,-8.6962,0;-4.0981,-8.6962,0;-4.0981,-15.6962,0;-5.0981,-15.6962,0;-5.0981,-9.6962,0;-4.0981,-9.6962,0;-4.0981,-14.6962,0;-5.0981,-14.6962,0;-5.0981,-10.6962,0;-4.0981,-10.6962,0;-4.0981,-13.6962,0;-5.0981,-13.6962,0;-5.0981,-11.6962,0;-4.0981,-11.6962,0;-4.0981,-12.6962,0;-5.0981,-12.6962,0;3.4462,-7.7631,0;2.9461,-8.6292,0;2.0801,-8.1292,0;2.5801,-7.2631,0;-3.116,-5.1292,0;-2.616,-4.2631,0;-.884,-5.2631,0;-1.384,-6.1292,0;-2.25,-5.6292,0;4.3122,-8.2631,0;3.8122,-9.1292,0;4.4952,-8.9462,0;

Duplicates ChEBI184632_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184632_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184632_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184632_s0_p7.sdf

Formula	C₂₆H₄₉NO₁₀P
MW	566.65
InChIKey	FKRARUNJJAIMOK-DVJHAUFANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	89
Number_Heavy_Atoms	38
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.03
logP	4.5531
PSA	183.11
MR	147.398
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-633.20592
PM7_Total_Energy_ev	-7177.43199
PM7_Electronic_Energy_ev	-77881.3742
PM7_Dipole_Debye	12.66815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.512
PM7_LUMO_Energy_ev	3.199
PM7_COSMO_Area_square_ang	502.71
PM7_COSMO_Volue_cubic_ang	731.66
PM7_Electron_Affinity_ev	-3.199
PM7_Ionization_Energy_ev	5.512
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-1.1565
PM7_Electronigativity_ev	1.1565
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	0.1535406095741017
OPENEYE_Name	5-[(1~{R})-1-[[2-azaniumylethoxy(oxido)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethoxy]-5-oxo-pentanoate
SMILES	C(=O)(CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])[O-]
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C26H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)34-21-23(22-36-38(32,33)35-20-19-27)37-26(31)18-15-16-24(28)29/h23H,2-22,27H2,1H3,(H,28,29)(H,32,33)/p-1/fC26H49NO10P/h27H/q-1
InChI_3D	1S/C26H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(30)34-21-23(22-36-38(32,33)35-20-19-27)37-26(31)18-15-16-24(28)29/h23H,2-22,27H2,1H3,(H,28,29)(H,32,33)/p+1/t23-/m1/s1
AuxInfo	1/1/N:4,8,11,13,15,17,19,21,20,18,16,14,12,10,9,5,6,7,22,23,24,25,26,1,2,3,27,28,32,29,30,31,33,34,36,37,35,38/E:(28,29)(32,33)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5s7;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;s22;;;s24s25;s22;d1;d2;d3;;s1;;s2s24;s3s26;s23;s25;d31s33s36s37;s4;s4;s4;s5;s5;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;s27;s27;s27;/rC:;-4.5981,-4.6962,0;-2,-3.4641,0;-4.5981,-19.6962,0;-.5,-.866,0;-4.5981,-5.6962,0;-1.5,-2.5981,0;-4.5981,-18.6962,0;-1,-1.7321,0;-4.5981,-6.6962,0;-4.5981,-17.6962,0;-4.5981,-7.6962,0;-4.5981,-16.6962,0;-4.5981,-8.6962,0;-4.5981,-15.6962,0;-4.5981,-9.6962,0;-4.5981,-14.6962,0;-4.5981,-10.6962,0;-4.5981,-13.6962,0;-4.5981,-11.6962,0;-4.5981,-12.6962,0;3.1962,-8.1962,0;2.3301,-7.6962,0;-2.866,-4.6962,0;-1.134,-5.6962,0;-2,-5.1962,0;4.0622,-8.6962,0;1,0,0;-5.4641,-4.1962,0;-3,-3.4641,0;1.0981,-5.8301,0;-.5,.866,0;.0981,-7.5622,0;-3.7321,-4.1962,0;-1.5,-4.3301,0;1.4641,-7.1962,0;-.268,-6.1962,0;.5981,-6.6962,0;-5.0981,-19.6962,0;-4.0981,-19.6962,0;-4.5981,-20.1962,0;-.067,-1.116,0;-.933,-.616,0;-5.0981,-5.6962,0;-4.0981,-5.6962,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.0981,-18.6962,0;-5.0981,-18.6962,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.0981,-6.6962,0;-4.0981,-6.6962,0;-4.0981,-17.6962,0;-5.0981,-17.6962,0;-5.0981,-7.6962,0;-4.0981,-7.6962,0;-4.0981,-16.6962,0;-5.0981,-16.6962,0;-5.0981,-8.6962,0;-4.0981,-8.6962,0;-4.0981,-15.6962,0;-5.0981,-15.6962,0;-5.0981,-9.6962,0;-4.0981,-9.6962,0;-4.0981,-14.6962,0;-5.0981,-14.6962,0;-5.0981,-10.6962,0;-4.0981,-10.6962,0;-4.0981,-13.6962,0;-5.0981,-13.6962,0;-5.0981,-11.6962,0;-4.0981,-11.6962,0;-4.0981,-12.6962,0;-5.0981,-12.6962,0;3.4462,-7.7631,0;2.9461,-8.6292,0;2.0801,-8.1292,0;2.5801,-7.2631,0;-3.116,-5.1292,0;-2.616,-4.2631,0;-.884,-5.2631,0;-1.384,-6.1292,0;-2.25,-5.6292,0;4.3122,-8.2631,0;3.8122,-9.1292,0;4.4952,-8.9462,0;
Duplicates	ChEBI184632_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184632_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184632_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184632_s0_p7.sdf