CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189603_s0_p0 (103793)

Formula C₄₂H₇₆NO₈P

MW 754.04

InChIKey QTCKLYZUOCPZHW-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 127

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 11.42

logP 12.2511

PSA 144.19

MR 219.385

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -490.89288

PM7_Total_Energy_ev -8913.41148

PM7_Electronic_Energy_ev -116846.0984

PM7_Dipole_Debye 3.58476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.632

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 733.58

PM7_COSMO_Volue_cubic_ang 1083.46

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 9.632

PM7_Energy_Gap_ev 9.031

PM7_Global_Hardness_ev 4.5155

PM7_Global_Softness_ev 0.22145941756173182

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -1.128875

PM7_Electrophilicity_ev 2.8987456815413575

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-ethyl] (~{Z})-nonadec-9-enoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC

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

InChI 1/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18-21,24,26,40H,3-11,13,15-17,22-23,25,27-39,43H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18-21,24,26,40H,3-11,13,15-17,22-23,25,27-39,43H2,1-2H3,(H,46,47)/b14-12-,20-18-,21-19-,26-24-/t40-/m1/s1

AuxInfo 1/1/N:12,11,22,21,30,29,34,24,37,16,36,6,32,4,26,14,18,2,8,1,7,13,17,3,25,5,31,15,35,23,33,27,28,19,20,38,39,40,41,42,9,10,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:12,11,22,21,30,29,34,24,37,16,36,6,32,4,26,14,18,2,8,1,7,13,17,3,25,5,31,15,35,23,33,27,28,19,20,38,39,40,41,42,9,10,43,44,45,47,46,48,50,51,49,52/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19s23;s20;s21s24;s22;s25;s26;s28;s30;s31s33;s32;s34s36;;s38;;;s40s41;s38;d9;d10;;;s9s40;s10s42;s39;s41;d46s47s50s51;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;s40;s41;s41;s42;s43;s43;s47;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-2.866,16.4282,0;-2,16.9282,0;-4.5,6.0622,0;-2.866,8.4282,0;-.5,-6.0622,0;-2,25.9282,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-2.866,15.4282,0;-2,17.9282,0;-4,5.1962,0;-2.866,9.4282,0;-1,-5.1962,0;-2,24.9282,0;-3,3.4641,0;-2,-3.4641,0;-2.866,14.4282,0;-2,18.9282,0;-3.5,4.3301,0;-2.866,10.4282,0;-1.5,-4.3301,0;-2,23.9282,0;-2.866,13.4282,0;-2,19.9282,0;-2.866,11.4282,0;-2,22.9282,0;-2.866,12.4282,0;-2,20.9282,0;-2,21.9282,0;1,9.9282,0;1,8.9282,0;-3,6.9282,0;-1,6.9282,0;-2,6.9282,0;1,10.9282,0;-5.5,6.0622,0;-3.7321,7.9282,0;2,6.9282,0;1,5.9282,0;-4,6.9282,0;-2,7.9282,0;1,7.9282,0;0,6.9282,0;1,6.9282,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-3.299,16.6782,0;-1.567,16.6782,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-2.5,25.9282,0;-1.5,25.9282,0;-2,26.4282,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.366,15.4282,0;-3.366,15.4282,0;-2.5,17.9282,0;-1.5,17.9282,0;-4.433,4.9462,0;-3.567,5.4462,0;-3.366,9.4282,0;-2.366,9.4282,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.5,24.9282,0;-2.5,24.9282,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-2.366,14.4282,0;-3.366,14.4282,0;-2.5,18.9282,0;-1.5,18.9282,0;-3.933,4.0801,0;-3.067,4.5801,0;-3.366,10.4282,0;-2.366,10.4282,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-1.5,23.9282,0;-2.5,23.9282,0;-2.366,13.4282,0;-3.366,13.4282,0;-2.5,19.9282,0;-1.5,19.9282,0;-3.366,11.4282,0;-2.366,11.4282,0;-1.5,22.9282,0;-2.5,22.9282,0;-2.366,12.4282,0;-3.366,12.4282,0;-2.5,20.9282,0;-1.5,20.9282,0;-1.5,21.9282,0;-2.5,21.9282,0;.5,9.9282,0;1.5,9.9282,0;1.5,8.9282,0;.5,8.9282,0;-3,6.4282,0;-3,7.4282,0;-1,7.4282,0;-1,6.4282,0;-2,6.4282,0;1.433,11.1782,0;.567,11.1782,0;1.433,5.6782,0;

Duplicates ChEBI189603_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189603_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189603_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189603_s0_p0.sdf

Formula	C₄₂H₇₆NO₈P
MW	754.04
InChIKey	QTCKLYZUOCPZHW-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	127
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	11.42
logP	12.2511
PSA	144.19
MR	219.385
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-490.89288
PM7_Total_Energy_ev	-8913.41148
PM7_Electronic_Energy_ev	-116846.0984
PM7_Dipole_Debye	3.58476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.632
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	733.58
PM7_COSMO_Volue_cubic_ang	1083.46
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	9.632
PM7_Energy_Gap_ev	9.031
PM7_Global_Hardness_ev	4.5155
PM7_Global_Softness_ev	0.22145941756173182
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-1.128875
PM7_Electrophilicity_ev	2.8987456815413575
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-ethyl] (~{Z})-nonadec-9-enoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC
InChI	1/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18-21,24,26,40H,3-11,13,15-17,22-23,25,27-39,43H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18-21,24,26,40H,3-11,13,15-17,22-23,25,27-39,43H2,1-2H3,(H,46,47)/b14-12-,20-18-,21-19-,26-24-/t40-/m1/s1
AuxInfo	1/1/N:12,11,22,21,30,29,34,24,37,16,36,6,32,4,26,14,18,2,8,1,7,13,17,3,25,5,31,15,35,23,33,27,28,19,20,38,39,40,41,42,9,10,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:12,11,22,21,30,29,34,24,37,16,36,6,32,4,26,14,18,2,8,1,7,13,17,3,25,5,31,15,35,23,33,27,28,19,20,38,39,40,41,42,9,10,43,44,45,47,46,48,50,51,49,52/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19s23;s20;s21s24;s22;s25;s26;s28;s30;s31s33;s32;s34s36;;s38;;;s40s41;s38;d9;d10;;;s9s40;s10s42;s39;s41;d46s47s50s51;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;s40;s41;s41;s42;s43;s43;s47;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-2.866,16.4282,0;-2,16.9282,0;-4.5,6.0622,0;-2.866,8.4282,0;-.5,-6.0622,0;-2,25.9282,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-2.866,15.4282,0;-2,17.9282,0;-4,5.1962,0;-2.866,9.4282,0;-1,-5.1962,0;-2,24.9282,0;-3,3.4641,0;-2,-3.4641,0;-2.866,14.4282,0;-2,18.9282,0;-3.5,4.3301,0;-2.866,10.4282,0;-1.5,-4.3301,0;-2,23.9282,0;-2.866,13.4282,0;-2,19.9282,0;-2.866,11.4282,0;-2,22.9282,0;-2.866,12.4282,0;-2,20.9282,0;-2,21.9282,0;1,9.9282,0;1,8.9282,0;-3,6.9282,0;-1,6.9282,0;-2,6.9282,0;1,10.9282,0;-5.5,6.0622,0;-3.7321,7.9282,0;2,6.9282,0;1,5.9282,0;-4,6.9282,0;-2,7.9282,0;1,7.9282,0;0,6.9282,0;1,6.9282,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-3.299,16.6782,0;-1.567,16.6782,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-2.5,25.9282,0;-1.5,25.9282,0;-2,26.4282,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.366,15.4282,0;-3.366,15.4282,0;-2.5,17.9282,0;-1.5,17.9282,0;-4.433,4.9462,0;-3.567,5.4462,0;-3.366,9.4282,0;-2.366,9.4282,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.5,24.9282,0;-2.5,24.9282,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-2.366,14.4282,0;-3.366,14.4282,0;-2.5,18.9282,0;-1.5,18.9282,0;-3.933,4.0801,0;-3.067,4.5801,0;-3.366,10.4282,0;-2.366,10.4282,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-1.5,23.9282,0;-2.5,23.9282,0;-2.366,13.4282,0;-3.366,13.4282,0;-2.5,19.9282,0;-1.5,19.9282,0;-3.366,11.4282,0;-2.366,11.4282,0;-1.5,22.9282,0;-2.5,22.9282,0;-2.366,12.4282,0;-3.366,12.4282,0;-2.5,20.9282,0;-1.5,20.9282,0;-1.5,21.9282,0;-2.5,21.9282,0;.5,9.9282,0;1.5,9.9282,0;1.5,8.9282,0;.5,8.9282,0;-3,6.4282,0;-3,7.4282,0;-1,7.4282,0;-1,6.4282,0;-2,6.4282,0;1.433,11.1782,0;.567,11.1782,0;1.433,5.6782,0;
Duplicates	ChEBI189603_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189603_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189603_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189603_s0_p0.sdf