CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194267_s0_p7 (107535)

Formula C₂₇H₅₀NO₇P

MW 531.67

InChIKey OYVOJIUVAINTML-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 86

Rotat_Bonds 28

Unbranched_Chain 21

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 1

XLogP3 0

XLogP 4.83

logP 5.4159

PSA 139.74

MR 148.888

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.87349

PM7_Total_Energy_ev -6422.71831

PM7_Electronic_Energy_ev -65819.72722

PM7_Dipole_Debye 9.59996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.794

PM7_LUMO_Energy_ev 0.702

PM7_COSMO_Area_square_ang 521.07

PM7_COSMO_Volue_cubic_ang 721.96

PM7_Electron_Affinity_ev -0.702

PM7_Ionization_Energy_ev 8.794

PM7_Energy_Gap_ev 9.496

PM7_Global_Hardness_ev 4.748

PM7_Global_Softness_ev 0.21061499578770007

PM7_Chemical_Potential_ev -4.046

PM7_Electronigativity_ev 4.046

PM7_Back_Donation_Energy_ev -1.187

PM7_Electrophilicity_ev 1.7238959561920808

OPENEYE_Name 2-azaniumylethyl [(2~{S})-3-[(10~{Z},13~{Z},16~{Z})-docosa-10,13,16-trienoyl]oxy-2-hydroxy-propyl] phosphate

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

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

InChI 1/C27H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h6-7,9-10,12-13,26,29H,2-5,8,11,14-25,28H2,1H3,(H,31,32)/f/h28H

InChI_3D 1S/C27H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h6-7,9-10,12-13,26,29H,2-5,8,11,14-25,28H2,1H3,(H,31,32)/p+1/b7-6-,10-9-,13-12-/t26-/m0/s1

AuxInfo 1/1/N:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,21,22,20,17,13,23,24,25,26,27,7,28,31,29,30,32,33,34,35,36/E:(31,32)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14s15;s16;s17;s19;s20s21;;s23;;;s25s26;s23;d7;;s27;;s7s25;s24;s26;d30s32s34s35;s1;s2;s3;s4;s5;s6;s8;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;s31;s28;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4.5,-11.2583,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;4,-10.3923,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;3.5,-9.5263,0;2.5,2.5981,0;1.5,-6.0622,0;3,-8.6603,0;2,-6.9282,0;2.5,-7.7942,0;9.5,-4.3301,0;9,-5.1962,0;6,-10.3923,0;7,-8.6603,0;6.5,-9.5263,0;10,-3.4641,0;4,-12.1244,0;8.866,-7.4282,0;7.366,-10.0263,0;7.134,-6.4282,0;5.5,-11.2583,0;8.5,-6.0622,0;7.5,-7.7942,0;8,-6.9282,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3.567,-10.6423,0;4.433,-10.1423,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;3.067,-9.7763,0;3.933,-9.2763,0;2.5,3.0981,0;2.5,2.0981,0;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;9.933,-4.5801,0;9.067,-4.0801,0;8.567,-4.9462,0;9.433,-5.4462,0;5.567,-10.1423,0;6.433,-10.6423,0;7.433,-8.9103,0;6.567,-8.4103,0;6.067,-9.2763,0;10.433,-3.7141,0;9.567,-3.2141,0;7.366,-10.5263,0;10.25,-3.0311,0;

Duplicates ChEBI194267_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194267_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194267_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194267_s0_p7.sdf

Formula	C₂₇H₅₀NO₇P
MW	531.67
InChIKey	OYVOJIUVAINTML-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	86
Rotat_Bonds	28
Unbranched_Chain	21
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	1
XLogP3	0
XLogP	4.83
logP	5.4159
PSA	139.74
MR	148.888
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.87349
PM7_Total_Energy_ev	-6422.71831
PM7_Electronic_Energy_ev	-65819.72722
PM7_Dipole_Debye	9.59996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.794
PM7_LUMO_Energy_ev	0.702
PM7_COSMO_Area_square_ang	521.07
PM7_COSMO_Volue_cubic_ang	721.96
PM7_Electron_Affinity_ev	-0.702
PM7_Ionization_Energy_ev	8.794
PM7_Energy_Gap_ev	9.496
PM7_Global_Hardness_ev	4.748
PM7_Global_Softness_ev	0.21061499578770007
PM7_Chemical_Potential_ev	-4.046
PM7_Electronigativity_ev	4.046
PM7_Back_Donation_Energy_ev	-1.187
PM7_Electrophilicity_ev	1.7238959561920808
OPENEYE_Name	2-azaniumylethyl [(2~{S})-3-[(10~{Z},13~{Z},16~{Z})-docosa-10,13,16-trienoyl]oxy-2-hydroxy-propyl] phosphate
SMILES	C(=CCC=CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])O)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCC[NH3+])O)O
InChI	1/C27H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h6-7,9-10,12-13,26,29H,2-5,8,11,14-25,28H2,1H3,(H,31,32)/f/h28H
InChI_3D	1S/C27H50NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h6-7,9-10,12-13,26,29H,2-5,8,11,14-25,28H2,1H3,(H,31,32)/p+1/b7-6-,10-9-,13-12-/t26-/m0/s1
AuxInfo	1/1/N:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,21,22,20,17,13,23,24,25,26,27,7,28,31,29,30,32,33,34,35,36/E:(31,32)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1s3;s2s4;s5;s6;s7;s8;s11;s12;s13;s14s15;s16;s17;s19;s20s21;;s23;;;s25s26;s23;d7;;s27;;s7s25;s24;s26;d30s32s34s35;s1;s2;s3;s4;s5;s6;s8;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;s31;s28;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;4.5,-11.2583,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;4,-10.3923,0;3.5,2.5981,0;1.5,2.5981,0;1,-5.1962,0;3.5,-9.5263,0;2.5,2.5981,0;1.5,-6.0622,0;3,-8.6603,0;2,-6.9282,0;2.5,-7.7942,0;9.5,-4.3301,0;9,-5.1962,0;6,-10.3923,0;7,-8.6603,0;6.5,-9.5263,0;10,-3.4641,0;4,-12.1244,0;8.866,-7.4282,0;7.366,-10.0263,0;7.134,-6.4282,0;5.5,-11.2583,0;8.5,-6.0622,0;7.5,-7.7942,0;8,-6.9282,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;3.567,-10.6423,0;4.433,-10.1423,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;3.067,-9.7763,0;3.933,-9.2763,0;2.5,3.0981,0;2.5,2.0981,0;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;9.933,-4.5801,0;9.067,-4.0801,0;8.567,-4.9462,0;9.433,-5.4462,0;5.567,-10.1423,0;6.433,-10.6423,0;7.433,-8.9103,0;6.567,-8.4103,0;6.067,-9.2763,0;10.433,-3.7141,0;9.567,-3.2141,0;7.366,-10.5263,0;10.25,-3.0311,0;
Duplicates	ChEBI194267_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194267_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194267_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194267_s0_p7.sdf