CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179922_s0_p0 (95835)

Formula C₃₇H₆₈NO₈P

MW 685.92

InChIKey KNKLCYXFITTYGQ-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 -490.94089

PM7_Total_Energy_ev -8191.33303

PM7_Electronic_Energy_ev -104500.52074

PM7_Dipole_Debye 3.30635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 629.83

PM7_COSMO_Volue_cubic_ang 1018.27

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 2.862559822127755

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

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

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

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

InChI_3D 1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/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:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,23,21,27,28,31,32,29,30,24,25,16,17,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,23,21,27,28,31,32,29,30,24,25,16,17,33,34,35,36,37,7,8,38,39,40,42,41,43,45,46,44,47/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;s27s29;s28s30;;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;10,-8.2679,0;9.134,-7.7679,0;7.5,2.5981,0;9.134,.2321,0;10,-12.2679,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10,-9.2679,0;9.134,-6.7679,0;6.5,2.5981,0;9.134,-.7679,0;10,-11.2679,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;10,-10.2679,0;9.134,-5.7679,0;5.5,2.5981,0;9.134,-1.7679,0;1,-3.4641,0;2.5,2.5981,0;9.134,-4.7679,0;4.5,2.5981,0;9.134,-2.7679,0;3.5,2.5981,0;9.134,-3.7679,0;13,-1.2679,0;13,-.2679,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;13,-2.2679,0;8,3.4641,0;8.268,.7321,0;14,1.7321,0;13,2.7321,0;8,1.7321,0;10,.7321,0;13,.7321,0;12,1.7321,0;13,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.433,-8.0179,0;8.701,-8.0179,0;9.5,-12.2679,0;10.5,-12.2679,0;10,-12.7679,0;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,-9.2679,0;10.5,-9.2679,0;9.634,-6.7679,0;8.634,-6.7679,0;6.5,3.0981,0;6.5,2.0981,0;8.634,-.7679,0;9.634,-.7679,0;10.5,-11.2679,0;9.5,-11.2679,0;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,-10.2679,0;10.5,-10.2679,0;9.634,-5.7679,0;8.634,-5.7679,0;5.5,3.0981,0;5.5,2.0981,0;8.634,-1.7679,0;9.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;9.634,-4.7679,0;8.634,-4.7679,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-2.7679,0;9.634,-2.7679,0;3.5,2.0981,0;3.5,3.0981,0;9.634,-3.7679,0;8.634,-3.7679,0;12.5,-1.2679,0;13.5,-1.2679,0;13.5,-.2679,0;12.5,-.2679,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;10,2.2321,0;12.567,-2.5179,0;13.433,-2.5179,0;13.433,2.9821,0;

Duplicates ChEBI179922_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179922_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179922_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179922_s0_p0.sdf

Formula	C₃₇H₆₈NO₈P
MW	685.92
InChIKey	KNKLCYXFITTYGQ-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	-490.94089
PM7_Total_Energy_ev	-8191.33303
PM7_Electronic_Energy_ev	-104500.52074
PM7_Dipole_Debye	3.30635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	629.83
PM7_COSMO_Volue_cubic_ang	1018.27
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	2.862559822127755
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCCN)O
InChI	1/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34,38H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/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:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,23,21,27,28,31,32,29,30,24,25,16,17,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:10,9,19,18,26,22,20,14,12,5,3,6,1,15,11,2,4,13,23,21,27,28,31,32,29,30,24,25,16,17,33,34,35,36,37,7,8,38,39,40,42,41,43,45,46,44,47/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;s27s29;s28s30;;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;10,-8.2679,0;9.134,-7.7679,0;7.5,2.5981,0;9.134,.2321,0;10,-12.2679,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10,-9.2679,0;9.134,-6.7679,0;6.5,2.5981,0;9.134,-.7679,0;10,-11.2679,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;10,-10.2679,0;9.134,-5.7679,0;5.5,2.5981,0;9.134,-1.7679,0;1,-3.4641,0;2.5,2.5981,0;9.134,-4.7679,0;4.5,2.5981,0;9.134,-2.7679,0;3.5,2.5981,0;9.134,-3.7679,0;13,-1.2679,0;13,-.2679,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;13,-2.2679,0;8,3.4641,0;8.268,.7321,0;14,1.7321,0;13,2.7321,0;8,1.7321,0;10,.7321,0;13,.7321,0;12,1.7321,0;13,1.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;10.433,-8.0179,0;8.701,-8.0179,0;9.5,-12.2679,0;10.5,-12.2679,0;10,-12.7679,0;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,-9.2679,0;10.5,-9.2679,0;9.634,-6.7679,0;8.634,-6.7679,0;6.5,3.0981,0;6.5,2.0981,0;8.634,-.7679,0;9.634,-.7679,0;10.5,-11.2679,0;9.5,-11.2679,0;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,-10.2679,0;10.5,-10.2679,0;9.634,-5.7679,0;8.634,-5.7679,0;5.5,3.0981,0;5.5,2.0981,0;8.634,-1.7679,0;9.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;9.634,-4.7679,0;8.634,-4.7679,0;4.5,3.0981,0;4.5,2.0981,0;8.634,-2.7679,0;9.634,-2.7679,0;3.5,2.0981,0;3.5,3.0981,0;9.634,-3.7679,0;8.634,-3.7679,0;12.5,-1.2679,0;13.5,-1.2679,0;13.5,-.2679,0;12.5,-.2679,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;10,2.2321,0;12.567,-2.5179,0;13.433,-2.5179,0;13.433,2.9821,0;
Duplicates	ChEBI179922_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179922_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179922_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179922_s0_p0.sdf