CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185323_s0_p0 (99959)

Formula C₂₃H₄₀NO₇P

MW 473.55

InChIKey WPGYUFCFBKWCSL-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 71

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 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 5.0486

PSA 138.12

MR 127.928

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.76314

PM7_Total_Energy_ev -5795.81885

PM7_Electronic_Energy_ev -52666.62216

PM7_Dipole_Debye 2.58803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 492.5

PM7_COSMO_Volue_cubic_ang 619.18

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 9.121

PM7_Global_Hardness_ev 4.5605

PM7_Global_Softness_ev 0.2192742023900888

PM7_Chemical_Potential_ev -4.9495

PM7_Electronigativity_ev 4.9495

PM7_Back_Donation_Energy_ev -1.140125

PM7_Electrophilicity_ev 2.6858403957899353

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)O

Canonical_SMILES NCCO[P@@](=O)(OC[C@@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)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/h27H

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)/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:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,18,16,19,20,21,22,23,9,24,27,25,28,26,29,30,31,32/rA:72cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-3.5,9.5263,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-2,6.9282,0;-2.5,7.7942,0;-9.5981,12.3564,0;-8.732,12.8564,0;-5,10.3923,0;-6,12.1244,0;-5.5,11.2583,0;-10.4641,11.8564,0;-3,10.3923,0;-7.5,14.7224,0;-6.366,10.7583,0;-6.134,14.3564,0;-4.5,9.5263,0;-7.866,13.3564,0;-6.5,12.9904,0;-7,13.8564,0;.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;-.5,5.1962,0;-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;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-9.3481,11.9234,0;-9.8481,12.7894,0;-8.982,13.2894,0;-8.482,12.4234,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;-10.4641,11.3564,0;-10.8971,12.1064,0;-6.366,10.2583,0;-6.134,14.8564,0;

Duplicates ChEBI185323_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185323_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185323_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185323_s0_p0.sdf

Formula	C₂₃H₄₀NO₇P
MW	473.55
InChIKey	WPGYUFCFBKWCSL-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	71
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	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	5.0486
PSA	138.12
MR	127.928
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.76314
PM7_Total_Energy_ev	-5795.81885
PM7_Electronic_Energy_ev	-52666.62216
PM7_Dipole_Debye	2.58803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	492.5
PM7_COSMO_Volue_cubic_ang	619.18
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	9.121
PM7_Global_Hardness_ev	4.5605
PM7_Global_Softness_ev	0.2192742023900888
PM7_Chemical_Potential_ev	-4.9495
PM7_Electronigativity_ev	4.9495
PM7_Back_Donation_Energy_ev	-1.140125
PM7_Electrophilicity_ev	2.6858403957899353
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)O
Canonical_SMILES	NCCO[P@@](=O)(OC[C@@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)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/h27H
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)/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:10,14,7,5,12,3,1,11,2,4,13,6,8,15,17,18,16,19,20,21,22,23,9,24,27,25,28,26,29,30,31,32/rA:72cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-3.5,9.5263,0;-2,-3.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3,8.6603,0;-2,6.9282,0;-2.5,7.7942,0;-9.5981,12.3564,0;-8.732,12.8564,0;-5,10.3923,0;-6,12.1244,0;-5.5,11.2583,0;-10.4641,11.8564,0;-3,10.3923,0;-7.5,14.7224,0;-6.366,10.7583,0;-6.134,14.3564,0;-4.5,9.5263,0;-7.866,13.3564,0;-6.5,12.9904,0;-7,13.8564,0;.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;-.5,5.1962,0;-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;-1.933,5.8122,0;-1.067,6.3122,0;-2.567,8.9103,0;-3.433,8.4103,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.067,8.0442,0;-2.933,7.5442,0;-9.3481,11.9234,0;-9.8481,12.7894,0;-8.982,13.2894,0;-8.482,12.4234,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;-10.4641,11.3564,0;-10.8971,12.1064,0;-6.366,10.2583,0;-6.134,14.8564,0;
Duplicates	ChEBI185323_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185323_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185323_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185323_s0_p0.sdf