CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182998_s0_p0 (97884)

Formula C₂₂H₄₄NO₇P

MW 465.57

InChIKey LNJNONCNASQZOB-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 25

Unbranched_Chain 16

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 4.33

logP 5.3305

PSA 138.12

MR 124.543

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.33625

PM7_Total_Energy_ev -5729.19472

PM7_Electronic_Energy_ev -55961.9196

PM7_Dipole_Debye 4.02921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev -0.663

PM7_COSMO_Area_square_ang 444.95

PM7_COSMO_Volue_cubic_ang 628.78

PM7_Electron_Affinity_ev 0.663

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 9.022

PM7_Global_Hardness_ev 4.511

PM7_Global_Softness_ev 0.22168033695411218

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -1.12775

PM7_Electrophilicity_ev 2.967221902017291

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] (~{Z})-heptadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O)CCCCCCC

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

InChI 1/C22H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h8-9,21,24H,2-7,10-20,23H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h8-9,21,24H,2-7,10-20,23H2,1H3,(H,26,27)/b9-8-/t21-/m1/s1

AuxInfo 1/1/N:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,18,19,20,21,22,3,23,26,24,25,27,28,29,30,31/E:(26,27)/F:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,18,19,20,21,22,3,23,26,24,27,25,28,29,30,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14s15;;s18;;;s20s21;s18;d3;;s22;;s3s20;s19;s21;d25s27s29s30;s1;s2;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;s23;s23;s26;s27;/rC:;-.5,-.866,0;3.5,-7.7942,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-3,5.1962,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-2.5,4.3301,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;-2,3.4641,0;1.5,-4.3301,0;9.5981,-10.6244,0;8.732,-11.1244,0;5,-8.6603,0;6,-10.3923,0;5.5,-9.5263,0;10.4641,-10.1244,0;3,-8.6603,0;7.5,-12.9904,0;6.366,-9.0263,0;6.134,-12.6244,0;4.5,-7.7942,0;7.866,-11.6244,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;9.3481,-10.1913,0;9.8481,-11.0574,0;8.982,-11.5574,0;8.482,-10.6913,0;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;10.4641,-9.6244,0;10.8971,-10.3744,0;6.366,-8.5263,0;6.134,-13.1244,0;

Duplicates ChEBI182998_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182998_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182998_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182998_s0_p0.sdf

Formula	C₂₂H₄₄NO₇P
MW	465.57
InChIKey	LNJNONCNASQZOB-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	25
Unbranched_Chain	16
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	4.33
logP	5.3305
PSA	138.12
MR	124.543
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.33625
PM7_Total_Energy_ev	-5729.19472
PM7_Electronic_Energy_ev	-55961.9196
PM7_Dipole_Debye	4.02921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	-0.663
PM7_COSMO_Area_square_ang	444.95
PM7_COSMO_Volue_cubic_ang	628.78
PM7_Electron_Affinity_ev	0.663
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	9.022
PM7_Global_Hardness_ev	4.511
PM7_Global_Softness_ev	0.22168033695411218
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-1.12775
PM7_Electrophilicity_ev	2.967221902017291
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] (~{Z})-heptadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O)CCCCCCC
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCCN)O)O
InChI	1/C22H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h8-9,21,24H,2-7,10-20,23H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h8-9,21,24H,2-7,10-20,23H2,1H3,(H,26,27)/b9-8-/t21-/m1/s1
AuxInfo	1/1/N:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,18,19,20,21,22,3,23,26,24,25,27,28,29,30,31/E:(26,27)/F:4,8,12,16,13,9,5,1,2,6,10,14,17,15,11,7,18,19,20,21,22,3,23,26,24,27,25,28,29,30,31/rA:75cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s13;s14s15;;s18;;;s20s21;s18;d3;;s22;;s3s20;s19;s21;d25s27s29s30;s1;s2;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;s23;s23;s26;s27;/rC:;-.5,-.866,0;3.5,-7.7942,0;-3.5,6.0622,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;-3,5.1962,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;-2.5,4.3301,0;-1.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;-2,3.4641,0;1.5,-4.3301,0;9.5981,-10.6244,0;8.732,-11.1244,0;5,-8.6603,0;6,-10.3923,0;5.5,-9.5263,0;10.4641,-10.1244,0;3,-8.6603,0;7.5,-12.9904,0;6.366,-9.0263,0;6.134,-12.6244,0;4.5,-7.7942,0;7.866,-11.6244,0;6.5,-11.2583,0;7,-12.1244,0;.5,0,0;-1,-.866,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;-1.567,3.7141,0;-2.433,3.2141,0;1.933,-4.0801,0;1.067,-4.5801,0;9.3481,-10.1913,0;9.8481,-11.0574,0;8.982,-11.5574,0;8.482,-10.6913,0;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;10.4641,-9.6244,0;10.8971,-10.3744,0;6.366,-8.5263,0;6.134,-13.1244,0;
Duplicates	ChEBI182998_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182998_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182998_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182998_s0_p0.sdf