CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194398_s0_p0 (107644)

Formula C₄₃H₇₂NO₈P

MW 762.02

InChIKey MPTBTOHYOPUCIN-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 124

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 9.95

logP 11.9692

PSA 144.19

MR 222.77

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.58688

PM7_Total_Energy_ev -8980.03752

PM7_Electronic_Energy_ev -117542.51657

PM7_Dipole_Debye 4.62837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.653

PM7_COSMO_Area_square_ang 709.8

PM7_COSMO_Volue_cubic_ang 1080.24

PM7_Electron_Affinity_ev 0.653

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.719

PM7_Global_Hardness_ev 4.3595

PM7_Global_Softness_ev 0.22938410368161485

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.089875

PM7_Electrophilicity_ev 2.881655723133387

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24-25,27-28,30,41H,3-5,7,9-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24-25,27-28,30,41H,3-5,7,9-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1

AuxInfo 1/1/N:18,17,30,24,35,11,37,7,38,20,36,3,33,1,27,19,14,2,10,23,4,6,21,5,9,22,13,8,26,12,32,25,34,31,28,29,39,40,41,42,43,15,16,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:18,17,30,24,35,11,37,7,38,20,36,3,33,1,27,19,14,2,10,23,4,6,21,5,9,22,13,8,26,12,32,25,34,31,28,29,39,40,41,42,43,15,16,44,45,46,48,47,49,51,52,50,53/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25s29;s26;s27;s28s32;s30;s33;s35;s36s37;;s39;;;s41s42;s39;d15;d16;;;s15s41;s16s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s42;s43;s44;s44;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-4,16.6603,0;-3.134,17.1603,0;.5,-2.5981,0;-4,14.6603,0;-3,3.4641,0;-3.134,19.1603,0;0,-3.4641,0;-4.866,14.1603,0;-4,3.4641,0;-2.2679,19.6603,0;-6.5,7.7942,0;-4.866,10.1603,0;-2,-3.4641,0;-2.2679,27.6603,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-4,15.6603,0;-3.134,18.1603,0;-1,-3.4641,0;-4.866,13.1603,0;-4.5,4.3301,0;-2.2679,20.6603,0;-6,6.9282,0;-4.866,11.1603,0;-2.2679,26.6603,0;-4.866,12.1603,0;-5,5.1962,0;-2.2679,21.6603,0;-5.5,6.0622,0;-2.2679,25.6603,0;-2.2679,22.6603,0;-2.2679,24.6603,0;-2.2679,23.6603,0;-1,11.6603,0;-1,10.6603,0;-5,8.6603,0;-3,8.6603,0;-4,8.6603,0;-1,12.6603,0;-7.5,7.7942,0;-5.732,9.6603,0;0,8.6603,0;-1,7.6603,0;-6,8.6603,0;-4,9.6603,0;-1,9.6603,0;-2,8.6603,0;-1,8.6603,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-4.433,16.9103,0;-2.701,16.9103,0;1,-2.5981,0;-3.567,14.4103,0;-2.75,3.8971,0;-3.567,19.4103,0;.25,-3.8971,0;-5.299,14.4103,0;-4.25,3.0311,0;-1.8349,19.4103,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-2.7679,27.6603,0;-1.7679,27.6603,0;-2.2679,28.1603,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-3.5,15.6603,0;-4.5,15.6603,0;-3.634,18.1603,0;-2.634,18.1603,0;-1,-2.9641,0;-1,-3.9641,0;-4.366,13.1603,0;-5.366,13.1603,0;-4.067,4.5801,0;-4.933,4.0801,0;-2.7679,20.6603,0;-1.7679,20.6603,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.366,11.1603,0;-4.366,11.1603,0;-1.7679,26.6603,0;-2.7679,26.6603,0;-4.366,12.1603,0;-5.366,12.1603,0;-4.567,5.4462,0;-5.433,4.9462,0;-2.7679,21.6603,0;-1.7679,21.6603,0;-5.933,5.8122,0;-5.067,6.3122,0;-1.7679,25.6603,0;-2.7679,25.6603,0;-2.7679,22.6603,0;-1.7679,22.6603,0;-1.7679,24.6603,0;-2.7679,24.6603,0;-2.7679,23.6603,0;-1.7679,23.6603,0;-1.5,11.6603,0;-.5,11.6603,0;-.5,10.6603,0;-1.5,10.6603,0;-5,8.1603,0;-5,9.1603,0;-3,9.1603,0;-3,8.1603,0;-4,8.1603,0;-1.433,12.9103,0;-.567,12.9103,0;-.567,7.4103,0;

Duplicates ChEBI194398_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194398_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194398_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194398_s0_p0.sdf

Formula	C₄₃H₇₂NO₈P
MW	762.02
InChIKey	MPTBTOHYOPUCIN-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	124
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	9.95
logP	11.9692
PSA	144.19
MR	222.77
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.58688
PM7_Total_Energy_ev	-8980.03752
PM7_Electronic_Energy_ev	-117542.51657
PM7_Dipole_Debye	4.62837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.653
PM7_COSMO_Area_square_ang	709.8
PM7_COSMO_Volue_cubic_ang	1080.24
PM7_Electron_Affinity_ev	0.653
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.719
PM7_Global_Hardness_ev	4.3595
PM7_Global_Softness_ev	0.22938410368161485
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.089875
PM7_Electrophilicity_ev	2.881655723133387
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24-25,27-28,30,41H,3-5,7,9-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24-25,27-28,30,41H,3-5,7,9-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1
AuxInfo	1/1/N:18,17,30,24,35,11,37,7,38,20,36,3,33,1,27,19,14,2,10,23,4,6,21,5,9,22,13,8,26,12,32,25,34,31,28,29,39,40,41,42,43,15,16,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:18,17,30,24,35,11,37,7,38,20,36,3,33,1,27,19,14,2,10,23,4,6,21,5,9,22,13,8,26,12,32,25,34,31,28,29,39,40,41,42,43,15,16,44,45,46,48,47,49,51,52,50,53/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25s29;s26;s27;s28s32;s30;s33;s35;s36s37;;s39;;;s41s42;s39;d15;d16;;;s15s41;s16s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s42;s43;s44;s44;s48;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-4,16.6603,0;-3.134,17.1603,0;.5,-2.5981,0;-4,14.6603,0;-3,3.4641,0;-3.134,19.1603,0;0,-3.4641,0;-4.866,14.1603,0;-4,3.4641,0;-2.2679,19.6603,0;-6.5,7.7942,0;-4.866,10.1603,0;-2,-3.4641,0;-2.2679,27.6603,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-4,15.6603,0;-3.134,18.1603,0;-1,-3.4641,0;-4.866,13.1603,0;-4.5,4.3301,0;-2.2679,20.6603,0;-6,6.9282,0;-4.866,11.1603,0;-2.2679,26.6603,0;-4.866,12.1603,0;-5,5.1962,0;-2.2679,21.6603,0;-5.5,6.0622,0;-2.2679,25.6603,0;-2.2679,22.6603,0;-2.2679,24.6603,0;-2.2679,23.6603,0;-1,11.6603,0;-1,10.6603,0;-5,8.6603,0;-3,8.6603,0;-4,8.6603,0;-1,12.6603,0;-7.5,7.7942,0;-5.732,9.6603,0;0,8.6603,0;-1,7.6603,0;-6,8.6603,0;-4,9.6603,0;-1,9.6603,0;-2,8.6603,0;-1,8.6603,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-4.433,16.9103,0;-2.701,16.9103,0;1,-2.5981,0;-3.567,14.4103,0;-2.75,3.8971,0;-3.567,19.4103,0;.25,-3.8971,0;-5.299,14.4103,0;-4.25,3.0311,0;-1.8349,19.4103,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-2.7679,27.6603,0;-1.7679,27.6603,0;-2.2679,28.1603,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-3.5,15.6603,0;-4.5,15.6603,0;-3.634,18.1603,0;-2.634,18.1603,0;-1,-2.9641,0;-1,-3.9641,0;-4.366,13.1603,0;-5.366,13.1603,0;-4.067,4.5801,0;-4.933,4.0801,0;-2.7679,20.6603,0;-1.7679,20.6603,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.366,11.1603,0;-4.366,11.1603,0;-1.7679,26.6603,0;-2.7679,26.6603,0;-4.366,12.1603,0;-5.366,12.1603,0;-4.567,5.4462,0;-5.433,4.9462,0;-2.7679,21.6603,0;-1.7679,21.6603,0;-5.933,5.8122,0;-5.067,6.3122,0;-1.7679,25.6603,0;-2.7679,25.6603,0;-2.7679,22.6603,0;-1.7679,22.6603,0;-1.7679,24.6603,0;-2.7679,24.6603,0;-2.7679,23.6603,0;-1.7679,23.6603,0;-1.5,11.6603,0;-.5,11.6603,0;-.5,10.6603,0;-1.5,10.6603,0;-5,8.1603,0;-5,9.1603,0;-3,9.1603,0;-3,8.1603,0;-4,8.1603,0;-1.433,12.9103,0;-.567,12.9103,0;-.567,7.4103,0;
Duplicates	ChEBI194398_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194398_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194398_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194398_s0_p0.sdf