CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186804_s0_p7 (101291)

Formula C₂₈H₅₂NO₉P

MW 577.69

InChIKey IVBGFILLQAZJOY-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 31

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.9

logP 5.2236

PSA 162.88

MR 154.966

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -485.96839

PM7_Total_Energy_ev -7163.86277

PM7_Electronic_Energy_ev -76846.45443

PM7_Dipole_Debye 10.14984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 574.28

PM7_COSMO_Volue_cubic_ang 759.38

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 9.466

PM7_Global_Hardness_ev 4.733

PM7_Global_Softness_ev 0.21128248468201985

PM7_Chemical_Potential_ev -4.557

PM7_Electronigativity_ev 4.557

PM7_Back_Donation_Energy_ev -1.18325

PM7_Electrophilicity_ev 2.193772343122755

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(~{Z})-octadec-9-enoyl]oxy-2-(5-oxopentanoyloxy)propyl] phosphate

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCC=O

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

InChI 1/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)35-24-26(38-28(32)20-17-18-22-30)25-37-39(33,34)36-23-21-29/h9-10,22,26H,2-8,11-21,23-25,29H2,1H3,(H,33,34)/f/h29H

InChI_3D 1S/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)35-24-26(38-28(32)20-17-18-22-30)25-37-39(33,34)36-23-21-29/h9-10,22,26H,2-8,11-21,23-25,29H2,1H3,(H,33,34)/p+1/b10-9-/t26-/m1/s1

AuxInfo 1/1/N:6,12,17,21,23,19,14,8,2,1,7,13,18,22,20,16,15,9,10,11,24,3,25,26,27,28,4,5,29,30,31,32,33,34,35,37,38,36,39/E:(33,34)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;s13;s14;s16;s17;s18s20;s19s21;;s24;;;s26s27;s24;d3;d4;d5;;;s4s26;s5s28;s25;s27;d33s34s37s38;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;s29;s29;/rC:;-.5,-.866,0;-10.3301,5.1603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-9.4641,5.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-8.5981,6.1603,0;-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;-9,13.8564,0;-8.5,12.9904,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-9.5,14.7224,0;-11.1961,5.6603,0;-3.5,7.7942,0;-6,6.6603,0;-8.366,10.7583,0;-6.634,11.7583,0;-5,6.9282,0;-6.866,8.1603,0;-8,12.1244,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-10.3301,4.6603,0;-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;-9.7141,6.0933,0;-9.2141,5.2272,0;-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;-8.8481,6.5933,0;-8.3481,5.7272,0;-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;-9.433,13.6064,0;-8.567,14.1064,0;-8.067,13.2404,0;-8.933,12.7404,0;-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;-9.933,14.4724,0;-9.067,14.9724,0;-9.75,15.1554,0;

Duplicates ChEBI186804_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186804_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186804_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186804_s0_p7.sdf

Formula	C₂₈H₅₂NO₉P
MW	577.69
InChIKey	IVBGFILLQAZJOY-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	31
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.9
logP	5.2236
PSA	162.88
MR	154.966
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-485.96839
PM7_Total_Energy_ev	-7163.86277
PM7_Electronic_Energy_ev	-76846.45443
PM7_Dipole_Debye	10.14984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	574.28
PM7_COSMO_Volue_cubic_ang	759.38
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	9.466
PM7_Global_Hardness_ev	4.733
PM7_Global_Softness_ev	0.21128248468201985
PM7_Chemical_Potential_ev	-4.557
PM7_Electronigativity_ev	4.557
PM7_Back_Donation_Energy_ev	-1.18325
PM7_Electrophilicity_ev	2.193772343122755
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(~{Z})-octadec-9-enoyl]oxy-2-(5-oxopentanoyloxy)propyl] phosphate
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCC=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC=O)CO[P@](=O)(OCC[NH3+])O
InChI	1/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)35-24-26(38-28(32)20-17-18-22-30)25-37-39(33,34)36-23-21-29/h9-10,22,26H,2-8,11-21,23-25,29H2,1H3,(H,33,34)/f/h29H
InChI_3D	1S/C28H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(31)35-24-26(38-28(32)20-17-18-22-30)25-37-39(33,34)36-23-21-29/h9-10,22,26H,2-8,11-21,23-25,29H2,1H3,(H,33,34)/p+1/b10-9-/t26-/m1/s1
AuxInfo	1/1/N:6,12,17,21,23,19,14,8,2,1,7,13,18,22,20,16,15,9,10,11,24,3,25,26,27,28,4,5,29,30,31,32,33,34,35,37,38,36,39/E:(33,34)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;s13;s14;s16;s17;s18s20;s19s21;;s24;;;s26s27;s24;d3;d4;d5;;;s4s26;s5s28;s25;s27;d33s34s37s38;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;s29;s29;/rC:;-.5,-.866,0;-10.3301,5.1603,0;-4,6.9282,0;-6.866,7.1603,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-9.4641,5.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-8.5981,6.1603,0;-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;-9,13.8564,0;-8.5,12.9904,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-9.5,14.7224,0;-11.1961,5.6603,0;-3.5,7.7942,0;-6,6.6603,0;-8.366,10.7583,0;-6.634,11.7583,0;-5,6.9282,0;-6.866,8.1603,0;-8,12.1244,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-.25,-1.299,0;-10.3301,4.6603,0;-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;-9.7141,6.0933,0;-9.2141,5.2272,0;-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;-8.8481,6.5933,0;-8.3481,5.7272,0;-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;-9.433,13.6064,0;-8.567,14.1064,0;-8.067,13.2404,0;-8.933,12.7404,0;-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;-9.933,14.4724,0;-9.067,14.9724,0;-9.75,15.1554,0;
Duplicates	ChEBI186804_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186804_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186804_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186804_s0_p7.sdf