CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178525_s0_p0 (94656)

Formula C₄₀H₇₆NO₈P

MW 730.02

InChIKey WXBXMATZIZEIQT-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 41

Unbranched_Chain 18

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 11.74

logP 11.9189

PSA 144.19

MR 210.719

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -530.70801

PM7_Total_Energy_ev -8668.94791

PM7_Electronic_Energy_ev -112639.89427

PM7_Dipole_Debye 3.69053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 702.06

PM7_COSMO_Volue_cubic_ang 1032.36

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 9.253

PM7_Global_Hardness_ev 4.6265

PM7_Global_Softness_ev 0.21614611477358694

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.156625

PM7_Electrophilicity_ev 2.729455338809035

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-hexadec-9-enoyl]oxy-propyl] (~{Z})-nonadec-9-enoate

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

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

InChI 1/C40H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,18-19,38H,3-13,15,17,20-37,41H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,18-19,38H,3-13,15,17,20-37,41H2,1-2H3,(H,44,45)/b16-14-,19-18-/t38-/m1/s1

AuxInfo 1/1/N:8,7,16,15,24,23,31,25,35,17,34,9,28,1,20,2,12,4,3,11,10,18,19,26,27,32,33,29,30,21,22,13,14,36,37,38,39,40,5,6,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:8,7,16,15,24,23,31,25,35,17,34,9,28,1,20,2,12,4,3,11,10,18,19,26,27,32,33,29,30,21,22,13,14,36,37,38,39,40,5,6,41,42,43,45,44,46,48,49,47,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s3;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s23;s18;s19;s20;s21;s22;s24;s26s29;s27s30;s28;s31s34;;s36;;;s38s39;s36;d5;d6;;;s5s38;s6s40;s37;s39;d44s45s48s49;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;s37;s38;s38;s39;s39;s40;s41;s41;s45;/rC:;-.5,-.866,0;-10.866,8.768,0;-10,9.268,0;-10.866,.768,0;-8.5,-.866,0;-3,5.1962,0;-10,18.268,0;-.5,.866,0;-10.866,7.768,0;-1.5,-.866,0;-10,10.268,0;-10.866,1.768,0;-7.5,-.866,0;-2.5,4.3301,0;-10,17.268,0;-1,1.7321,0;-10.866,6.768,0;-2.5,-.866,0;-10,11.268,0;-10.866,2.768,0;-6.5,-.866,0;-2,3.4641,0;-10,16.268,0;-1.5,2.5981,0;-10.866,5.768,0;-3.5,-.866,0;-10,12.268,0;-10.866,3.768,0;-5.5,-.866,0;-10,15.268,0;-10.866,4.768,0;-4.5,-.866,0;-10,13.268,0;-10,14.268,0;-7,-4.7321,0;-8,-4.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-6,-4.7321,0;-11.732,.268,0;-9,0,0;-10,-5.732,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-9,-4.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-11.299,9.018,0;-9.567,9.018,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-10.5,18.268,0;-9.5,18.268,0;-10,18.768,0;-.933,.616,0;-.067,1.116,0;-10.366,7.768,0;-11.366,7.768,0;-1.5,-1.366,0;-1.5,-.366,0;-10.5,10.268,0;-9.5,10.268,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-9.5,17.268,0;-10.5,17.268,0;-.567,1.9821,0;-1.433,1.4821,0;-10.366,6.768,0;-11.366,6.768,0;-2.5,-1.366,0;-2.5,-.366,0;-10.5,11.268,0;-9.5,11.268,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-9.5,16.268,0;-10.5,16.268,0;-1.067,2.8481,0;-1.933,2.3481,0;-10.366,5.768,0;-11.366,5.768,0;-3.5,-1.366,0;-3.5,-.366,0;-10.5,12.268,0;-9.5,12.268,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,15.268,0;-10.5,15.268,0;-10.366,4.768,0;-11.366,4.768,0;-4.5,-1.366,0;-4.5,-.366,0;-10.5,13.268,0;-9.5,13.268,0;-9.5,14.268,0;-10.5,14.268,0;-7,-4.2321,0;-7,-5.2321,0;-8,-5.232,0;-8,-4.232,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;-5.75,-4.299,0;-5.75,-5.1651,0;-11.25,-5.1651,0;

Duplicates ChEBI178525_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178525_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178525_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178525_s0_p0.sdf

Formula	C₄₀H₇₆NO₈P
MW	730.02
InChIKey	WXBXMATZIZEIQT-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	41
Unbranched_Chain	18
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	11.74
logP	11.9189
PSA	144.19
MR	210.719
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-530.70801
PM7_Total_Energy_ev	-8668.94791
PM7_Electronic_Energy_ev	-112639.89427
PM7_Dipole_Debye	3.69053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	702.06
PM7_COSMO_Volue_cubic_ang	1032.36
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	9.253
PM7_Global_Hardness_ev	4.6265
PM7_Global_Softness_ev	0.21614611477358694
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.156625
PM7_Electrophilicity_ev	2.729455338809035
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-hexadec-9-enoyl]oxy-propyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN)CCCCCC
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)CO[P@](=O)(OCCN)O
InChI	1/C40H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,18-19,38H,3-13,15,17,20-37,41H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h14,16,18-19,38H,3-13,15,17,20-37,41H2,1-2H3,(H,44,45)/b16-14-,19-18-/t38-/m1/s1
AuxInfo	1/1/N:8,7,16,15,24,23,31,25,35,17,34,9,28,1,20,2,12,4,3,11,10,18,19,26,27,32,33,29,30,21,22,13,14,36,37,38,39,40,5,6,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:8,7,16,15,24,23,31,25,35,17,34,9,28,1,20,2,12,4,3,11,10,18,19,26,27,32,33,29,30,21,22,13,14,36,37,38,39,40,5,6,41,42,43,45,44,46,48,49,47,50/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s3;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s23;s18;s19;s20;s21;s22;s24;s26s29;s27s30;s28;s31s34;;s36;;;s38s39;s36;d5;d6;;;s5s38;s6s40;s37;s39;d44s45s48s49;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;s37;s38;s38;s39;s39;s40;s41;s41;s45;/rC:;-.5,-.866,0;-10.866,8.768,0;-10,9.268,0;-10.866,.768,0;-8.5,-.866,0;-3,5.1962,0;-10,18.268,0;-.5,.866,0;-10.866,7.768,0;-1.5,-.866,0;-10,10.268,0;-10.866,1.768,0;-7.5,-.866,0;-2.5,4.3301,0;-10,17.268,0;-1,1.7321,0;-10.866,6.768,0;-2.5,-.866,0;-10,11.268,0;-10.866,2.768,0;-6.5,-.866,0;-2,3.4641,0;-10,16.268,0;-1.5,2.5981,0;-10.866,5.768,0;-3.5,-.866,0;-10,12.268,0;-10.866,3.768,0;-5.5,-.866,0;-10,15.268,0;-10.866,4.768,0;-4.5,-.866,0;-10,13.268,0;-10,14.268,0;-7,-4.7321,0;-8,-4.732,0;-10,-.732,0;-10,-2.732,0;-10,-1.732,0;-6,-4.7321,0;-11.732,.268,0;-9,0,0;-10,-5.732,0;-11,-4.732,0;-10,.268,0;-9,-1.732,0;-9,-4.732,0;-10,-3.732,0;-10,-4.732,0;.5,0,0;-.25,-1.299,0;-11.299,9.018,0;-9.567,9.018,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-10.5,18.268,0;-9.5,18.268,0;-10,18.768,0;-.933,.616,0;-.067,1.116,0;-10.366,7.768,0;-11.366,7.768,0;-1.5,-1.366,0;-1.5,-.366,0;-10.5,10.268,0;-9.5,10.268,0;-11.366,1.768,0;-10.366,1.768,0;-7.5,-.366,0;-7.5,-1.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-9.5,17.268,0;-10.5,17.268,0;-.567,1.9821,0;-1.433,1.4821,0;-10.366,6.768,0;-11.366,6.768,0;-2.5,-1.366,0;-2.5,-.366,0;-10.5,11.268,0;-9.5,11.268,0;-11.366,2.768,0;-10.366,2.768,0;-6.5,-.366,0;-6.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-9.5,16.268,0;-10.5,16.268,0;-1.067,2.8481,0;-1.933,2.3481,0;-10.366,5.768,0;-11.366,5.768,0;-3.5,-1.366,0;-3.5,-.366,0;-10.5,12.268,0;-9.5,12.268,0;-11.366,3.768,0;-10.366,3.768,0;-5.5,-.366,0;-5.5,-1.366,0;-9.5,15.268,0;-10.5,15.268,0;-10.366,4.768,0;-11.366,4.768,0;-4.5,-1.366,0;-4.5,-.366,0;-10.5,13.268,0;-9.5,13.268,0;-9.5,14.268,0;-10.5,14.268,0;-7,-4.2321,0;-7,-5.2321,0;-8,-5.232,0;-8,-4.232,0;-10.5,-.732,0;-9.5,-.732,0;-9.5,-2.732,0;-10.5,-2.732,0;-10.5,-1.732,0;-5.75,-4.299,0;-5.75,-5.1651,0;-11.25,-5.1651,0;
Duplicates	ChEBI178525_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178525_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178525_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178525_s0_p0.sdf