CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179925_s0_p0 (95841)

Formula C₃₇H₆₈NO₈P

MW 685.92

InChIKey XDSMOXQHORVVGK-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 37

Unbranched_Chain 17

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 9.61

logP 10.5246

PSA 144.19

MR 195.824

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -490.92779

PM7_Total_Energy_ev -8191.37825

PM7_Electronic_Energy_ev -100169.54959

PM7_Dipole_Debye 3.03388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -0.508

PM7_COSMO_Area_square_ang 646.26

PM7_COSMO_Volue_cubic_ang 974.7

PM7_Electron_Affinity_ev 0.508

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 9.097

PM7_Global_Hardness_ev 4.5485

PM7_Global_Softness_ev 0.21985269869187643

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.137125

PM7_Electrophilicity_ev 2.8106180334176103

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCCN

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

InChI 1/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34,38H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34,38H2,1-2H3,(H,41,42)/b12-10-,13-11-,17-16-/t35-/m1/s1

AuxInfo 1/1/N:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,23,21,28,27,32,31,29,30,24,25,16,17,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,23,21,28,27,32,31,29,30,24,25,16,17,33,34,35,36,37,7,8,38,39,40,42,41,43,45,46,44,47/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14s18;s15;s16;s17;s19s20;s21;s23;s24;s25;s27s30;s28s29;;s33;;;s35s36;s33;d7;d8;;;s7s35;s8s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s9;s9;s9;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;s23;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;s38;s38;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9,12.7321,0;9.866,12.2321,0;9.866,4.2321,0;7.5,2.5981,0;9,16.7321,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9,13.7321,0;9.866,11.2321,0;9.866,5.2321,0;6.5,2.5981,0;9,15.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;9,14.7321,0;9.866,10.2321,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;2.5,2.5981,0;9.866,9.2321,0;9.866,7.2321,0;4.5,2.5981,0;3.5,2.5981,0;9.866,8.2321,0;6,-1.2679,0;7,-1.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;5,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;8.567,12.4821,0;10.299,12.4821,0;9.5,16.7321,0;8.5,16.7321,0;9,17.2321,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;9.5,13.7321,0;8.5,13.7321,0;9.366,11.2321,0;10.366,11.2321,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;8.5,15.7321,0;9.5,15.7321,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,14.7321,0;8.5,14.7321,0;9.366,10.2321,0;10.366,10.2321,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;9.366,9.2321,0;10.366,9.2321,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;9.366,8.2321,0;10.366,8.2321,0;6,-.7679,0;6,-1.7679,0;7,-1.7679,0;7,-.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;4.75,-.8349,0;4.75,-1.701,0;10.25,-1.701,0;

Duplicates ChEBI179925_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179925_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179925_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179925_s0_p0.sdf

Formula	C₃₇H₆₈NO₈P
MW	685.92
InChIKey	XDSMOXQHORVVGK-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	37
Unbranched_Chain	17
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	9.61
logP	10.5246
PSA	144.19
MR	195.824
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-490.92779
PM7_Total_Energy_ev	-8191.37825
PM7_Electronic_Energy_ev	-100169.54959
PM7_Dipole_Debye	3.03388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-0.508
PM7_COSMO_Area_square_ang	646.26
PM7_COSMO_Volue_cubic_ang	974.7
PM7_Electron_Affinity_ev	0.508
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	9.097
PM7_Global_Hardness_ev	4.5485
PM7_Global_Softness_ev	0.21985269869187643
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.137125
PM7_Electrophilicity_ev	2.8106180334176103
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CCCCC
InChI	1/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34,38H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34,38H2,1-2H3,(H,41,42)/b12-10-,13-11-,17-16-/t35-/m1/s1
AuxInfo	1/1/N:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,23,21,28,27,32,31,29,30,24,25,16,17,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,23,21,28,27,32,31,29,30,24,25,16,17,33,34,35,36,37,7,8,38,39,40,42,41,43,45,46,44,47/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14s18;s15;s16;s17;s19s20;s21;s23;s24;s25;s27s30;s28s29;;s33;;;s35s36;s33;d7;d8;;;s7s35;s8s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s9;s9;s9;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;s23;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;s38;s38;s42;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;9,12.7321,0;9.866,12.2321,0;9.866,4.2321,0;7.5,2.5981,0;9,16.7321,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9,13.7321,0;9.866,11.2321,0;9.866,5.2321,0;6.5,2.5981,0;9,15.7321,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;9,14.7321,0;9.866,10.2321,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;2.5,2.5981,0;9.866,9.2321,0;9.866,7.2321,0;4.5,2.5981,0;3.5,2.5981,0;9.866,8.2321,0;6,-1.2679,0;7,-1.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;5,-1.2679,0;10.7321,3.7321,0;8,3.4641,0;9,-2.2679,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;8,-1.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;8.567,12.4821,0;10.299,12.4821,0;9.5,16.7321,0;8.5,16.7321,0;9,17.2321,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;9.5,13.7321,0;8.5,13.7321,0;9.366,11.2321,0;10.366,11.2321,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;8.5,15.7321,0;9.5,15.7321,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,14.7321,0;8.5,14.7321,0;9.366,10.2321,0;10.366,10.2321,0;10.366,6.2321,0;9.366,6.2321,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;9.366,9.2321,0;10.366,9.2321,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;9.366,8.2321,0;10.366,8.2321,0;6,-.7679,0;6,-1.7679,0;7,-1.7679,0;7,-.7679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;4.75,-.8349,0;4.75,-1.701,0;10.25,-1.701,0;
Duplicates	ChEBI179925_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179925_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179925_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179925_s0_p0.sdf