CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185323_s0_p7 (99960)

Formula C₂₃H₄₀NO₇P

MW 473.55

InChIKey WPGYUFCFBKWCSL-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 23

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.6315

PSA 139.74

MR 129.186

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.91407

PM7_Total_Energy_ev -5795.39687

PM7_Electronic_Energy_ev -53858.50669

PM7_Dipole_Debye 8.87802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.965

PM7_LUMO_Energy_ev 0.628

PM7_COSMO_Area_square_ang 467.36

PM7_COSMO_Volue_cubic_ang 621.85

PM7_Electron_Affinity_ev -0.628

PM7_Ionization_Energy_ev 8.965

PM7_Energy_Gap_ev 9.593

PM7_Global_Hardness_ev 4.7965

PM7_Global_Softness_ev 0.20848535390388825

PM7_Chemical_Potential_ev -4.1685

PM7_Electronigativity_ev 4.1685

PM7_Back_Donation_Energy_ev -1.199125

PM7_Electrophilicity_ev 1.8113616439070155

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O

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

InChI 1/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/f/h24H

InChI_3D 1S/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/p+1/b4-3-,7-6-,10-9-,13-12-/t22-/m1/s1

AuxInfo 1/1/N:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,18,16,19,20,21,22,23,9,24,27,25,26,28,29,30,31,32/E:(27,28)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s15;s16s17;;s19;;;s21s22;s19;d9;;s23;;s9s21;s20;s22;d26s28s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s24;s24;s27;s24;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;4,5.1962,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;0,5.1962,0;3,5.1962,0;1,5.1962,0;2,5.1962,0;12.5,4.3301,0;11.5,4.3301,0;5.5,4.3301,0;7.5,4.3301,0;6.5,4.3301,0;13.5,4.3301,0;4.5,6.0622,0;9.5,3.3301,0;6.5,3.3301,0;9.5,5.3301,0;4.5,4.3301,0;10.5,4.3301,0;8.5,4.3301,0;9.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-1.25,5.6292,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;0,4.6962,0;0,5.6962,0;3,5.6962,0;3,4.6962,0;1,4.6962,0;1,5.6962,0;2,5.6962,0;2,4.6962,0;12.5,3.8301,0;12.5,4.8301,0;11.5,4.8301,0;11.5,3.8301,0;5.5,4.8301,0;5.5,3.8301,0;7.5,3.8301,0;7.5,4.8301,0;6.5,4.8301,0;13.5,3.8301,0;13.5,4.8301,0;6.067,3.0801,0;14,4.3301,0;

Duplicates ChEBI185323_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185323_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185323_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185323_s0_p7.sdf

Formula	C₂₃H₄₀NO₇P
MW	473.55
InChIKey	WPGYUFCFBKWCSL-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	23
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.6315
PSA	139.74
MR	129.186
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.91407
PM7_Total_Energy_ev	-5795.39687
PM7_Electronic_Energy_ev	-53858.50669
PM7_Dipole_Debye	8.87802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.965
PM7_LUMO_Energy_ev	0.628
PM7_COSMO_Area_square_ang	467.36
PM7_COSMO_Volue_cubic_ang	621.85
PM7_Electron_Affinity_ev	-0.628
PM7_Ionization_Energy_ev	8.965
PM7_Energy_Gap_ev	9.593
PM7_Global_Hardness_ev	4.7965
PM7_Global_Softness_ev	0.20848535390388825
PM7_Chemical_Potential_ev	-4.1685
PM7_Electronigativity_ev	4.1685
PM7_Back_Donation_Energy_ev	-1.199125
PM7_Electrophilicity_ev	1.8113616439070155
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-hydroxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@H](CO[P@](=O)(OCC[NH3+])O)O
InChI	1/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/f/h24H
InChI_3D	1S/C23H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h3-4,6-7,9-10,12-13,22,25H,2,5,8,11,14-21,24H2,1H3,(H,27,28)/p+1/b4-3-,7-6-,10-9-,13-12-/t22-/m1/s1
AuxInfo	1/1/N:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,18,16,19,20,21,22,23,9,24,27,25,26,28,29,30,31,32/E:(27,28)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s1s2;s3s5;s4s6;s7s10;s8;s9;s15;s16s17;;s19;;;s21s22;s19;d9;;s23;;s9s21;s20;s22;d26s28s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s10;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;s24;s24;s27;s24;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;4,5.1962,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;0,5.1962,0;3,5.1962,0;1,5.1962,0;2,5.1962,0;12.5,4.3301,0;11.5,4.3301,0;5.5,4.3301,0;7.5,4.3301,0;6.5,4.3301,0;13.5,4.3301,0;4.5,6.0622,0;9.5,3.3301,0;6.5,3.3301,0;9.5,5.3301,0;4.5,4.3301,0;10.5,4.3301,0;8.5,4.3301,0;9.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-1.25,5.6292,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;0,4.6962,0;0,5.6962,0;3,5.6962,0;3,4.6962,0;1,4.6962,0;1,5.6962,0;2,5.6962,0;2,4.6962,0;12.5,3.8301,0;12.5,4.8301,0;11.5,4.8301,0;11.5,3.8301,0;5.5,4.8301,0;5.5,3.8301,0;7.5,3.8301,0;7.5,4.8301,0;6.5,4.8301,0;13.5,3.8301,0;13.5,4.8301,0;6.067,3.0801,0;14,4.3301,0;
Duplicates	ChEBI185323_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185323_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185323_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185323_s0_p7.sdf