CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178380_s0_p0 (94517)

Formula C₃₇H₇₂NO₈P

MW 689.95

InChIKey NDOQSKDDPLVGGQ-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 39

Unbranched_Chain 19

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 11.32

logP 10.9726

PSA 144.19

MR 196.772

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -534.75123

PM7_Total_Energy_ev -8246.84237

PM7_Electronic_Energy_ev -97436.16752

PM7_Dipole_Debye 5.07353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 728.34

PM7_COSMO_Volue_cubic_ang 973.83

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 9.242

PM7_Global_Hardness_ev 4.621

PM7_Global_Softness_ev 0.21640337589266392

PM7_Chemical_Potential_ev -4.954

PM7_Electronigativity_ev 4.954

PM7_Back_Donation_Energy_ev -1.15525

PM7_Electrophilicity_ev 2.655498376974681

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxy-propyl] (~{Z})-icos-11-enoate

SMILES C(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC)CCCCCCCC

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

InChI 1/C37H72NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h15-16,35H,3-14,17-34,38H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C37H72NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h15-16,35H,3-14,17-34,38H2,1-2H3,(H,41,42)/b16-15-/t35-/m1/s1

AuxInfo 1/1/N:5,6,11,12,17,18,23,24,25,29,19,32,13,7,1,2,8,14,20,26,31,30,27,28,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:5,6,11,12,17,18,23,24,25,29,19,32,13,7,1,2,8,14,20,26,31,30,27,28,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,42,41,43,45,46,44,47/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26s27;s28;s29s31;;s33;;;s35s36;s33;d3;d4;;;s3s35;s4s37;s34;s36;d41s42s45s46;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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:;-.5,-.866,0;-10.5,-.866,0;-12.134,-3.2321,0;-4,6.9282,0;-12.134,-14.2321,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-12.134,-4.2321,0;-3.5,6.0622,0;-12.134,-13.2321,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-12.134,-5.2321,0;-3,5.1962,0;-12.134,-12.2321,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-12.134,-6.2321,0;-2.5,4.3301,0;-12.134,-11.2321,0;-2,3.4641,0;-4.5,-.866,0;-6.5,-.866,0;-12.134,-7.2321,0;-12.134,-10.2321,0;-5.5,-.866,0;-12.134,-8.2321,0;-12.134,-9.2321,0;-16,-4.7321,0;-16,-3.7321,0;-12,-1.7321,0;-14,-1.7321,0;-13,-1.7321,0;-16,-5.7321,0;-11,0,0;-11.2679,-2.7321,0;-17,-1.7321,0;-16,-.7321,0;-11,-1.7321,0;-13,-2.7321,0;-16,-2.7321,0;-15,-1.7321,0;-16,-1.7321,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-11.634,-14.2321,0;-12.634,-14.2321,0;-12.134,-14.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-.366,0;-9.5,-1.366,0;-11.634,-4.2321,0;-12.634,-4.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.634,-13.2321,0;-11.634,-13.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-.366,0;-8.5,-1.366,0;-11.634,-5.2321,0;-12.634,-5.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.634,-12.2321,0;-11.634,-12.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-11.634,-6.2321,0;-12.634,-6.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.634,-11.2321,0;-11.634,-11.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,-7.2321,0;-12.634,-7.2321,0;-12.634,-10.2321,0;-11.634,-10.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-11.634,-8.2321,0;-12.634,-8.2321,0;-12.634,-9.2321,0;-11.634,-9.2321,0;-15.5,-4.7321,0;-16.5,-4.7321,0;-16.5,-3.7321,0;-15.5,-3.7321,0;-12,-1.2321,0;-12,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-13,-1.2321,0;-15.567,-5.9821,0;-16.433,-5.9821,0;-16.433,-.4821,0;

Duplicates ChEBI178380_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178380_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178380_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178380_s0_p0.sdf

Formula	C₃₇H₇₂NO₈P
MW	689.95
InChIKey	NDOQSKDDPLVGGQ-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	39
Unbranched_Chain	19
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	11.32
logP	10.9726
PSA	144.19
MR	196.772
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-534.75123
PM7_Total_Energy_ev	-8246.84237
PM7_Electronic_Energy_ev	-97436.16752
PM7_Dipole_Debye	5.07353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	728.34
PM7_COSMO_Volue_cubic_ang	973.83
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	9.242
PM7_Global_Hardness_ev	4.621
PM7_Global_Softness_ev	0.21640337589266392
PM7_Chemical_Potential_ev	-4.954
PM7_Electronigativity_ev	4.954
PM7_Back_Donation_Energy_ev	-1.15525
PM7_Electrophilicity_ev	2.655498376974681
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxy-propyl] (~{Z})-icos-11-enoate
SMILES	C(=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC)CCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCCCC/C=CCCCCCCCC
InChI	1/C37H72NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h15-16,35H,3-14,17-34,38H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H72NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h15-16,35H,3-14,17-34,38H2,1-2H3,(H,41,42)/b16-15-/t35-/m1/s1
AuxInfo	1/1/N:5,6,11,12,17,18,23,24,25,29,19,32,13,7,1,2,8,14,20,26,31,30,27,28,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:5,6,11,12,17,18,23,24,25,29,19,32,13,7,1,2,8,14,20,26,31,30,27,28,21,22,15,16,9,10,33,34,35,36,37,3,4,38,39,40,42,41,43,45,46,44,47/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26s27;s28;s29s31;;s33;;;s35s36;s33;d3;d4;;;s3s35;s4s37;s34;s36;d41s42s45s46;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;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:;-.5,-.866,0;-10.5,-.866,0;-12.134,-3.2321,0;-4,6.9282,0;-12.134,-14.2321,0;-.5,.866,0;-1.5,-.866,0;-9.5,-.866,0;-12.134,-4.2321,0;-3.5,6.0622,0;-12.134,-13.2321,0;-1,1.7321,0;-2.5,-.866,0;-8.5,-.866,0;-12.134,-5.2321,0;-3,5.1962,0;-12.134,-12.2321,0;-1.5,2.5981,0;-3.5,-.866,0;-7.5,-.866,0;-12.134,-6.2321,0;-2.5,4.3301,0;-12.134,-11.2321,0;-2,3.4641,0;-4.5,-.866,0;-6.5,-.866,0;-12.134,-7.2321,0;-12.134,-10.2321,0;-5.5,-.866,0;-12.134,-8.2321,0;-12.134,-9.2321,0;-16,-4.7321,0;-16,-3.7321,0;-12,-1.7321,0;-14,-1.7321,0;-13,-1.7321,0;-16,-5.7321,0;-11,0,0;-11.2679,-2.7321,0;-17,-1.7321,0;-16,-.7321,0;-11,-1.7321,0;-13,-2.7321,0;-16,-2.7321,0;-15,-1.7321,0;-16,-1.7321,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-11.634,-14.2321,0;-12.634,-14.2321,0;-12.134,-14.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-9.5,-.366,0;-9.5,-1.366,0;-11.634,-4.2321,0;-12.634,-4.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.634,-13.2321,0;-11.634,-13.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-8.5,-.366,0;-8.5,-1.366,0;-11.634,-5.2321,0;-12.634,-5.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.634,-12.2321,0;-11.634,-12.2321,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-.366,0;-7.5,-1.366,0;-11.634,-6.2321,0;-12.634,-6.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.634,-11.2321,0;-11.634,-11.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-11.634,-7.2321,0;-12.634,-7.2321,0;-12.634,-10.2321,0;-11.634,-10.2321,0;-5.5,-.366,0;-5.5,-1.366,0;-11.634,-8.2321,0;-12.634,-8.2321,0;-12.634,-9.2321,0;-11.634,-9.2321,0;-15.5,-4.7321,0;-16.5,-4.7321,0;-16.5,-3.7321,0;-15.5,-3.7321,0;-12,-1.2321,0;-12,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-13,-1.2321,0;-15.567,-5.9821,0;-16.433,-5.9821,0;-16.433,-.4821,0;
Duplicates	ChEBI178380_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178380_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178380_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178380_s0_p0.sdf