CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191294_s0_p0 (105129)

Formula C₃₇H₇₀NO₈P

MW 687.94

InChIKey HMARMWSETGYKDK-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 38

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 10.67

logP 10.7486

PSA 144.19

MR 196.298

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -515.9228

PM7_Total_Energy_ev -8219.13748

PM7_Electronic_Energy_ev -100265.49439

PM7_Dipole_Debye 4.83533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev -0.348

PM7_COSMO_Area_square_ang 663.36

PM7_COSMO_Volue_cubic_ang 944.75

PM7_Electron_Affinity_ev 0.348

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 2.681298593901519

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

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

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

InChI 1/C37H70NO8P/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/h11,13,16-17,35H,3-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C37H70NO8P/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/h11,13,16-17,35H,3-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/b13-11-,17-16-/t35-/m1/s1

AuxInfo 1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,2,4,11,31,17,29,22,27,26,23,24,18,19,12,13,33,34,35,36,37,5,6,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,2,4,11,31,17,29,22,27,26,23,24,18,19,12,13,33,34,35,36,37,5,6,38,39,40,42,41,43,45,46,44,47/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d5;d6;;;s5s35;s6s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s7;s7;s7;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;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;9.866,4.2321,0;7.5,2.5981,0;2,-5.1962,0;9.866,17.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1.5,-4.3301,0;9.866,16.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9.866,15.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,14.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,13.2321,0;9.866,9.2321,0;9.866,12.2321,0;9.866,10.2321,0;9.866,11.2321,0;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;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.366,17.2321,0;9.366,17.2321,0;9.866,17.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;9.366,16.2321,0;10.366,16.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;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;9.366,15.2321,0;10.366,15.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,14.2321,0;10.366,14.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,12.2321,0;10.366,12.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,11.2321,0;10.366,11.2321,0;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 ChEBI191294_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191294_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191294_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191294_s0_p0.sdf

Formula	C₃₇H₇₀NO₈P
MW	687.94
InChIKey	HMARMWSETGYKDK-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	38
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	10.67
logP	10.7486
PSA	144.19
MR	196.298
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-515.9228
PM7_Total_Energy_ev	-8219.13748
PM7_Electronic_Energy_ev	-100265.49439
PM7_Dipole_Debye	4.83533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	-0.348
PM7_COSMO_Area_square_ang	663.36
PM7_COSMO_Volue_cubic_ang	944.75
PM7_Electron_Affinity_ev	0.348
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	2.681298593901519
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-tetradecanoyloxy-ethyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C37H70NO8P/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/h11,13,16-17,35H,3-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H70NO8P/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/h11,13,16-17,35H,3-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/b13-11-,17-16-/t35-/m1/s1
AuxInfo	1/1/N:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,2,4,11,31,17,29,22,27,26,23,24,18,19,12,13,33,34,35,36,37,5,6,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:7,8,14,15,20,21,16,25,10,28,3,30,1,32,9,2,4,11,31,17,29,22,27,26,23,24,18,19,12,13,33,34,35,36,37,5,6,38,39,40,42,41,43,45,46,44,47/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22s24;s23;s25;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d5;d6;;;s5s35;s6s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s7;s7;s7;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;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;9.866,4.2321,0;7.5,2.5981,0;2,-5.1962,0;9.866,17.2321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;9.866,5.2321,0;6.5,2.5981,0;1.5,-4.3301,0;9.866,16.2321,0;.5,-2.5981,0;1.5,2.5981,0;9.866,6.2321,0;5.5,2.5981,0;1,-3.4641,0;9.866,15.2321,0;2.5,2.5981,0;9.866,7.2321,0;4.5,2.5981,0;9.866,14.2321,0;3.5,2.5981,0;9.866,8.2321,0;9.866,13.2321,0;9.866,9.2321,0;9.866,12.2321,0;9.866,10.2321,0;9.866,11.2321,0;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;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;10.366,17.2321,0;9.366,17.2321,0;9.866,17.7321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;9.366,16.2321,0;10.366,16.2321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;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;9.366,15.2321,0;10.366,15.2321,0;2.5,2.0981,0;2.5,3.0981,0;10.366,7.2321,0;9.366,7.2321,0;4.5,3.0981,0;4.5,2.0981,0;9.366,14.2321,0;10.366,14.2321,0;3.5,2.0981,0;3.5,3.0981,0;10.366,8.2321,0;9.366,8.2321,0;9.366,13.2321,0;10.366,13.2321,0;10.366,9.2321,0;9.366,9.2321,0;9.366,12.2321,0;10.366,12.2321,0;10.366,10.2321,0;9.366,10.2321,0;9.366,11.2321,0;10.366,11.2321,0;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	ChEBI191294_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191294_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191294_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191294_s0_p0.sdf