CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194267_s0_p0 (107534)

Formula C₂₇H₅₀NO₇P

MW 531.67

InChIKey OYVOJIUVAINTML-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 85

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 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.5

logP 6.833

PSA 138.12

MR 147.631

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.01873

PM7_Total_Energy_ev -6423.34399

PM7_Electronic_Energy_ev -62692.90022

PM7_Dipole_Debye 1.88678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 551.49

PM7_COSMO_Volue_cubic_ang 730.5

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 9.22

PM7_Global_Hardness_ev 4.61

PM7_Global_Softness_ev 0.21691973969631237

PM7_Chemical_Potential_ev -5.073

PM7_Electronigativity_ev 5.073

PM7_Back_Donation_Energy_ev -1.1525

PM7_Electrophilicity_ev 2.7912504338394792

OPENEYE_Name [(2~{S})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] (10~{Z},13~{Z},16~{Z})-docosa-10,13,16-trienoate

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)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/h31H

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)/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:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,21,22,20,17,13,23,24,25,26,27,7,28,31,29,32,30,33,34,35,36/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;10.5981,-14.0885,0;9.732,-14.5885,0;6,-12.1244,0;7,-13.8564,0;6.5,-12.9904,0;11.4641,-13.5885,0;4,-12.1244,0;8.5,-16.4545,0;7.366,-12.4904,0;7.134,-16.0885,0;5.5,-11.2583,0;8.866,-15.0885,0;7.5,-14.7224,0;8,-15.5885,0;.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;10.3481,-13.6554,0;10.8481,-14.5215,0;9.982,-15.0215,0;9.482,-14.1554,0;5.567,-12.3744,0;6.433,-11.8744,0;7.433,-13.6064,0;6.567,-14.1064,0;6.067,-13.2404,0;11.4641,-13.0885,0;11.8971,-13.8385,0;7.366,-11.9904,0;7.134,-16.5885,0;

Duplicates ChEBI194267_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194267_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194267_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194267_s0_p0.sdf

Formula	C₂₇H₅₀NO₇P
MW	531.67
InChIKey	OYVOJIUVAINTML-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	85
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	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.5
logP	6.833
PSA	138.12
MR	147.631
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.01873
PM7_Total_Energy_ev	-6423.34399
PM7_Electronic_Energy_ev	-62692.90022
PM7_Dipole_Debye	1.88678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	551.49
PM7_COSMO_Volue_cubic_ang	730.5
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	9.22
PM7_Global_Hardness_ev	4.61
PM7_Global_Softness_ev	0.21691973969631237
PM7_Chemical_Potential_ev	-5.073
PM7_Electronigativity_ev	5.073
PM7_Back_Donation_Energy_ev	-1.1525
PM7_Electrophilicity_ev	2.7912504338394792
OPENEYE_Name	[(2~{S})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxy-propyl] (10~{Z},13~{Z},16~{Z})-docosa-10,13,16-trienoate
SMILES	C(=CCC=CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)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/h31H
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)/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:8,14,18,15,11,5,3,9,1,2,10,4,6,12,16,19,21,22,20,17,13,23,24,25,26,27,7,28,31,29,32,30,33,34,35,36/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;10.5981,-14.0885,0;9.732,-14.5885,0;6,-12.1244,0;7,-13.8564,0;6.5,-12.9904,0;11.4641,-13.5885,0;4,-12.1244,0;8.5,-16.4545,0;7.366,-12.4904,0;7.134,-16.0885,0;5.5,-11.2583,0;8.866,-15.0885,0;7.5,-14.7224,0;8,-15.5885,0;.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;10.3481,-13.6554,0;10.8481,-14.5215,0;9.982,-15.0215,0;9.482,-14.1554,0;5.567,-12.3744,0;6.433,-11.8744,0;7.433,-13.6064,0;6.567,-14.1064,0;6.067,-13.2404,0;11.4641,-13.0885,0;11.8971,-13.8385,0;7.366,-11.9904,0;7.134,-16.5885,0;
Duplicates	ChEBI194267_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194267_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194267_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194267_s0_p0.sdf