CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190208_s0_p0 (104302)

Formula C₄₇H₇₄NO₈P

MW 812.08

InChIKey KXAGMEXWNHUIQR-HMRFDABBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 131

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 130

Rotat_Bonds 40

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.97

logP 12.8576

PSA 144.19

MR 240.576

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.59144

PM7_Total_Energy_ev -9496.5827

PM7_Electronic_Energy_ev -131129.37071

PM7_Dipole_Debye 4.03247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 706.85

PM7_COSMO_Volue_cubic_ang 1128.58

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 9.178

PM7_Global_Hardness_ev 4.589

PM7_Global_Softness_ev 0.21791239921551536

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.14725

PM7_Electrophilicity_ev 2.665386358683809

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN

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

InChI 1/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/f/h51H

InChI_3D 1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t45-/m1/s1

AuxInfo 1/1/N:23,24,33,39,17,42,13,41,29,36,9,20,5,16,26,32,3,12,1,8,25,2,28,4,7,27,11,6,31,10,15,30,19,14,35,18,40,34,37,38,43,44,45,46,47,21,22,48,49,50,51,52,53,55,56,54,57/E:(51,52)/F:23,24,33,39,17,42,13,41,29,36,9,20,5,16,26,32,3,12,1,8,25,2,28,4,7,27,11,6,31,10,15,30,19,14,35,18,40,34,37,38,43,44,45,46,47,21,22,48,49,50,52,51,53,55,56,54,57/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21;s22s34;s24;s35s37;s36;s39s41;;s43;;;s45s46;s43;d21;d22;;;s21s45;s22s47;s44;s46;d51s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s48;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;8.134,-7.768,0;8.134,-9.768,0;-3,-1.7321,0;2,1.7321,0;9,-7.268,0;7.2679,-10.268,0;-5,-1.7321,0;4,1.7321,0;9,-5.268,0;7.2679,-12.268,0;-5.5,-2.5981,0;4.5,.866,0;9.866,-4.768,0;6.4019,-12.768,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;6.4019,-17.768,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,-8.768,0;-4,-1.7321,0;3,1.7321,0;9,-6.268,0;7.2679,-11.268,0;-5,-3.4641,0;5.5,.866,0;9.866,-3.768,0;6.4019,-13.768,0;9.866,-1.768,0;6.5,.866,0;6.4019,-16.768,0;9.866,-2.768,0;6.4019,-14.768,0;6.4019,-15.768,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;7.701,-7.518,0;8.567,-10.018,0;-2.75,-2.1651,0;1.75,1.299,0;9.433,-7.518,0;6.8349,-10.018,0;-5.25,-1.299,0;4.25,2.1651,0;8.567,-5.018,0;7.701,-12.518,0;-6,-2.5981,0;4.25,.433,0;10.299,-5.018,0;5.9689,-12.518,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,-17.768,0;5.9019,-17.768,0;6.4019,-18.268,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;8.634,-8.768,0;7.634,-8.768,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;8.5,-6.268,0;9.5,-6.268,0;7.7679,-11.268,0;6.7679,-11.268,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;9.366,-3.768,0;10.366,-3.768,0;6.9019,-13.768,0;5.9019,-13.768,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;5.9019,-16.768,0;6.9019,-16.768,0;9.366,-2.768,0;10.366,-2.768,0;6.9019,-14.768,0;5.9019,-14.768,0;5.9019,-15.768,0;6.9019,-15.768,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;

Duplicates ChEBI190208_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190208_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190208_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190208_s0_p0.sdf

Formula	C₄₇H₇₄NO₈P
MW	812.08
InChIKey	KXAGMEXWNHUIQR-HMRFDABBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	131
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	130
Rotat_Bonds	40
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.97
logP	12.8576
PSA	144.19
MR	240.576
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.59144
PM7_Total_Energy_ev	-9496.5827
PM7_Electronic_Energy_ev	-131129.37071
PM7_Dipole_Debye	4.03247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	706.85
PM7_COSMO_Volue_cubic_ang	1128.58
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	9.178
PM7_Global_Hardness_ev	4.589
PM7_Global_Softness_ev	0.21791239921551536
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.14725
PM7_Electrophilicity_ev	2.665386358683809
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/f/h51H
InChI_3D	1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t45-/m1/s1
AuxInfo	1/1/N:23,24,33,39,17,42,13,41,29,36,9,20,5,16,26,32,3,12,1,8,25,2,28,4,7,27,11,6,31,10,15,30,19,14,35,18,40,34,37,38,43,44,45,46,47,21,22,48,49,50,51,52,53,55,56,54,57/E:(51,52)/F:23,24,33,39,17,42,13,41,29,36,9,20,5,16,26,32,3,12,1,8,25,2,28,4,7,27,11,6,31,10,15,30,19,14,35,18,40,34,37,38,43,44,45,46,47,21,22,48,49,50,52,51,53,55,56,54,57/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21;s22s34;s24;s35s37;s36;s39s41;;s43;;;s45s46;s43;d21;d22;;;s21s45;s22s47;s44;s46;d51s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s48;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;8.134,-7.768,0;8.134,-9.768,0;-3,-1.7321,0;2,1.7321,0;9,-7.268,0;7.2679,-10.268,0;-5,-1.7321,0;4,1.7321,0;9,-5.268,0;7.2679,-12.268,0;-5.5,-2.5981,0;4.5,.866,0;9.866,-4.768,0;6.4019,-12.768,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;6.4019,-17.768,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,-8.768,0;-4,-1.7321,0;3,1.7321,0;9,-6.268,0;7.2679,-11.268,0;-5,-3.4641,0;5.5,.866,0;9.866,-3.768,0;6.4019,-13.768,0;9.866,-1.768,0;6.5,.866,0;6.4019,-16.768,0;9.866,-2.768,0;6.4019,-14.768,0;6.4019,-15.768,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;7.701,-7.518,0;8.567,-10.018,0;-2.75,-2.1651,0;1.75,1.299,0;9.433,-7.518,0;6.8349,-10.018,0;-5.25,-1.299,0;4.25,2.1651,0;8.567,-5.018,0;7.701,-12.518,0;-6,-2.5981,0;4.25,.433,0;10.299,-5.018,0;5.9689,-12.518,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,-17.768,0;5.9019,-17.768,0;6.4019,-18.268,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;8.634,-8.768,0;7.634,-8.768,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;8.5,-6.268,0;9.5,-6.268,0;7.7679,-11.268,0;6.7679,-11.268,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;9.366,-3.768,0;10.366,-3.768,0;6.9019,-13.768,0;5.9019,-13.768,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;5.9019,-16.768,0;6.9019,-16.768,0;9.366,-2.768,0;10.366,-2.768,0;6.9019,-14.768,0;5.9019,-14.768,0;5.9019,-15.768,0;6.9019,-15.768,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;
Duplicates	ChEBI190208_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190208_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190208_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190208_s0_p0.sdf