CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190162_s0_p0 (104244)

Formula C₄₀H₇₂NO₈P

MW 725.98

InChIKey ZCLVHBFNNXEQCL-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 121

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 10.84

logP 11.4709

PSA 144.19

MR 209.771

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.16496

PM7_Total_Energy_ev -8613.40763

PM7_Electronic_Energy_ev -110022.33384

PM7_Dipole_Debye 5.24038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 699.56

PM7_COSMO_Volue_cubic_ang 997.38

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 2.7265979658574437

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

SMILES C(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC)CC=CCC=CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC

InChI 1/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,38H,3-10,12,14-16,19,22-23,25,27-37,41H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,38H,3-10,12,14-16,19,22-23,25,27-37,41H2,1-2H3,(H,44,45)/b13-11-,18-17-,21-20-,26-24-/t38-/m1/s1

AuxInfo 1/1/N:11,12,20,21,25,26,23,28,17,30,8,32,6,34,15,35,4,2,13,1,3,33,14,5,31,7,29,16,27,22,24,18,19,36,37,38,39,40,9,10,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:11,12,20,21,25,26,23,28,17,30,8,32,6,34,15,35,4,2,13,1,3,33,14,5,31,7,29,16,27,22,24,18,19,36,37,38,39,40,9,10,41,42,43,45,44,46,48,49,47,50/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16s18;s17;s19;s20s23;s21;s24;s26;s27;s28;s29;s30;s31;s32;s33s34;;s36;;;s38s39;s36;d9;d10;;;s9s38;s10s40;s37;s39;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;-8.634,.634,0;7,3.4641,0;-8.634,14.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-8.634,13.634,0;-5,-1.7321,0;4,3.4641,0;-8.634,2.634,0;5,3.4641,0;-8.634,12.634,0;-8.634,3.634,0;-8.634,11.634,0;-8.634,4.634,0;-8.634,10.634,0;-8.634,5.634,0;-8.634,9.634,0;-8.634,6.634,0;-8.634,8.634,0;-8.634,7.634,0;-12.5,2.134,0;-12.5,1.134,0;-8.5,-.866,0;-10.5,-.866,0;-9.5,-.866,0;-12.5,3.134,0;-7.5,-2.5981,0;-7.7679,.134,0;-13.5,-.866,0;-12.5,-1.866,0;-7.5,-.866,0;-9.5,.134,0;-12.5,.134,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,14.634,0;-9.134,14.634,0;-8.634,15.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-9.134,13.634,0;-8.134,13.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-9.134,12.634,0;-8.134,12.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,11.634,0;-8.134,11.634,0;-8.134,4.634,0;-9.134,4.634,0;-9.134,10.634,0;-8.134,10.634,0;-8.134,5.634,0;-9.134,5.634,0;-9.134,9.634,0;-8.134,9.634,0;-8.134,6.634,0;-9.134,6.634,0;-9.134,8.634,0;-8.134,8.634,0;-8.134,7.634,0;-9.134,7.634,0;-12,2.134,0;-13,2.134,0;-13,1.134,0;-12,1.134,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-9.5,-1.366,0;-12.067,3.384,0;-12.933,3.384,0;-12.933,-2.116,0;

Duplicates ChEBI190162_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190162_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190162_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190162_s0_p0.sdf

Formula	C₄₀H₇₂NO₈P
MW	725.98
InChIKey	ZCLVHBFNNXEQCL-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	121
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	10.84
logP	11.4709
PSA	144.19
MR	209.771
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.16496
PM7_Total_Energy_ev	-8613.40763
PM7_Electronic_Energy_ev	-110022.33384
PM7_Dipole_Debye	5.24038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	699.56
PM7_COSMO_Volue_cubic_ang	997.38
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	2.7265979658574437
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,38H,3-10,12,14-16,19,22-23,25,27-37,41H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,24,26,38H,3-10,12,14-16,19,22-23,25,27-37,41H2,1-2H3,(H,44,45)/b13-11-,18-17-,21-20-,26-24-/t38-/m1/s1
AuxInfo	1/1/N:11,12,20,21,25,26,23,28,17,30,8,32,6,34,15,35,4,2,13,1,3,33,14,5,31,7,29,16,27,22,24,18,19,36,37,38,39,40,9,10,41,42,43,44,45,46,48,49,47,50/E:(44,45)/F:11,12,20,21,25,26,23,28,17,30,8,32,6,34,15,35,4,2,13,1,3,33,14,5,31,7,29,16,27,22,24,18,19,36,37,38,39,40,9,10,41,42,43,45,44,46,48,49,47,50/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16s18;s17;s19;s20s23;s21;s24;s26;s27;s28;s29;s30;s31;s32;s33s34;;s36;;;s38s39;s36;d9;d10;;;s9s38;s10s40;s37;s39;d44s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;-8.634,.634,0;7,3.4641,0;-8.634,14.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-8.634,13.634,0;-5,-1.7321,0;4,3.4641,0;-8.634,2.634,0;5,3.4641,0;-8.634,12.634,0;-8.634,3.634,0;-8.634,11.634,0;-8.634,4.634,0;-8.634,10.634,0;-8.634,5.634,0;-8.634,9.634,0;-8.634,6.634,0;-8.634,8.634,0;-8.634,7.634,0;-12.5,2.134,0;-12.5,1.134,0;-8.5,-.866,0;-10.5,-.866,0;-9.5,-.866,0;-12.5,3.134,0;-7.5,-2.5981,0;-7.7679,.134,0;-13.5,-.866,0;-12.5,-1.866,0;-7.5,-.866,0;-9.5,.134,0;-12.5,.134,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,14.634,0;-9.134,14.634,0;-8.634,15.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-9.134,13.634,0;-8.134,13.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-9.134,12.634,0;-8.134,12.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,11.634,0;-8.134,11.634,0;-8.134,4.634,0;-9.134,4.634,0;-9.134,10.634,0;-8.134,10.634,0;-8.134,5.634,0;-9.134,5.634,0;-9.134,9.634,0;-8.134,9.634,0;-8.134,6.634,0;-9.134,6.634,0;-9.134,8.634,0;-8.134,8.634,0;-8.134,7.634,0;-9.134,7.634,0;-12,2.134,0;-13,2.134,0;-13,1.134,0;-12,1.134,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-9.5,-1.366,0;-12.067,3.384,0;-12.933,3.384,0;-12.933,-2.116,0;
Duplicates	ChEBI190162_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190162_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190162_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190162_s0_p0.sdf