CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187035_s0_p0 (101493)

Formula C₂₇H₅₀NO₁₀P

MW 579.67

InChIKey HYIYHUUPCKOGSP-GEGNUNMVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 31

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.41

logP 6.1363

PSA 181.49

MR 150.474

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -562.03962

PM7_Total_Energy_ev -7311.18194

PM7_Electronic_Energy_ev -71728.8939

PM7_Dipole_Debye 3.20831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 598.32

PM7_COSMO_Volue_cubic_ang 753.91

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 9.283

PM7_Global_Hardness_ev 4.6415

PM7_Global_Softness_ev 0.21544759237315522

PM7_Chemical_Potential_ev -5.0975

PM7_Electronigativity_ev 5.0975

PM7_Back_Donation_Energy_ev -1.160375

PM7_Electrophilicity_ev 2.7991496552838524

OPENEYE_Name 4-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4-oxo-butanoic acid

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC(=O)O

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

InChI 1/C27H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(31)35-22-24(38-27(32)19-18-25(29)30)23-37-39(33,34)36-21-20-28/h9-10,24H,2-8,11-23,28H2,1H3,(H,29,30)(H,33,34)/f/h29,33H

InChI_3D 1S/C27H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(31)35-22-24(38-27(32)19-18-25(29)30)23-37-39(33,34)36-21-20-28/h9-10,24H,2-8,11-23,28H2,1H3,(H,29,30)(H,33,34)/b10-9-/t24-/m1/s1

AuxInfo 1/1/N:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,10,9,11,23,24,25,26,27,3,4,5,28,29,33,30,31,32,34,35,37,38,36,39/E:(29,30)(33,34)/F:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,10,9,11,23,24,25,26,27,3,4,5,28,33,29,30,31,34,32,35,37,38,36,39/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5s9;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17s19;s18s20;;s23;;;s25s26;s23;d3;d4;d5;;s3;;s4s25;s5s27;s24;s26;d32s34s37s38;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;s28;s28;s33;s34;/rC:;-.5,-.866,0;-9.4641,5.6603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-8.5981,6.1603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-10.0981,9.7583,0;-9.232,10.2583,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-10.9641,9.2583,0;-10.3301,6.1603,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-9.4641,4.6603,0;-6.634,11.7583,0;-5,6.9282,0;-6.866,8.1603,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-8.8481,6.5933,0;-8.3481,5.7272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-9.8481,9.3253,0;-10.3481,10.1913,0;-9.482,10.6913,0;-8.982,9.8253,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-10.9641,8.7583,0;-11.3971,9.5083,0;-9.8971,4.4103,0;-6.634,12.2583,0;

Duplicates ChEBI187035_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187035_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187035_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187035_s0_p0.sdf

Formula	C₂₇H₅₀NO₁₀P
MW	579.67
InChIKey	HYIYHUUPCKOGSP-GEGNUNMVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	31
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.41
logP	6.1363
PSA	181.49
MR	150.474
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-562.03962
PM7_Total_Energy_ev	-7311.18194
PM7_Electronic_Energy_ev	-71728.8939
PM7_Dipole_Debye	3.20831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	598.32
PM7_COSMO_Volue_cubic_ang	753.91
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	9.283
PM7_Global_Hardness_ev	4.6415
PM7_Global_Softness_ev	0.21544759237315522
PM7_Chemical_Potential_ev	-5.0975
PM7_Electronigativity_ev	5.0975
PM7_Back_Donation_Energy_ev	-1.160375
PM7_Electrophilicity_ev	2.7991496552838524
OPENEYE_Name	4-[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethoxy]-4-oxo-butanoic acid
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC(=O)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)O)CO[P@](=O)(OCCN)O
InChI	1/C27H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(31)35-22-24(38-27(32)19-18-25(29)30)23-37-39(33,34)36-21-20-28/h9-10,24H,2-8,11-23,28H2,1H3,(H,29,30)(H,33,34)/f/h29,33H
InChI_3D	1S/C27H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(31)35-22-24(38-27(32)19-18-25(29)30)23-37-39(33,34)36-21-20-28/h9-10,24H,2-8,11-23,28H2,1H3,(H,29,30)(H,33,34)/b10-9-/t24-/m1/s1
AuxInfo	1/1/N:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,10,9,11,23,24,25,26,27,3,4,5,28,29,33,30,31,32,34,35,37,38,36,39/E:(29,30)(33,34)/F:6,12,16,20,22,18,14,8,2,1,7,13,17,21,19,15,10,9,11,23,24,25,26,27,3,4,5,28,33,29,30,31,34,32,35,37,38,36,39/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5s9;s6;s7;s8;s10;s12;s13;s14;s15;s16;s17s19;s18s20;;s23;;;s25s26;s23;d3;d4;d5;;s3;;s4s25;s5s27;s24;s26;d32s34s37s38;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;s28;s28;s33;s34;/rC:;-.5,-.866,0;-9.4641,5.6603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-8.5981,6.1603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-10.0981,9.7583,0;-9.232,10.2583,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-10.9641,9.2583,0;-10.3301,6.1603,0;-3.5,7.7942,0;-6,6.6603,0;-8,12.1244,0;-9.4641,4.6603,0;-6.634,11.7583,0;-5,6.9282,0;-6.866,8.1603,0;-8.366,10.7583,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-8.8481,6.5933,0;-8.3481,5.7272,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-9.8481,9.3253,0;-10.3481,10.1913,0;-9.482,10.6913,0;-8.982,9.8253,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;-10.9641,8.7583,0;-11.3971,9.5083,0;-9.8971,4.4103,0;-6.634,12.2583,0;
Duplicates	ChEBI187035_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187035_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187035_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187035_s0_p0.sdf