CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187759_s0_p0 (102161)

Formula C₄₃H₇₂NO₈P

MW 762.02

InChIKey RMCWBYVURJSZEU-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 -422.1424

PM7_Total_Energy_ev -8980.03532

PM7_Electronic_Energy_ev -118989.81573

PM7_Dipole_Debye 4.06461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 709

PM7_COSMO_Volue_cubic_ang 1096.67

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.843

PM7_Global_Hardness_ev 4.4215

PM7_Global_Softness_ev 0.22616759018432658

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.105375

PM7_Electrophilicity_ev 2.7112645312676693

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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

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

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/h11-14,17-19,21-22,24-25,27-28,30,41H,3-10,15-16,20,23,26,29,31-40,44H2,1-2H3,(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/h11-14,17-19,21-22,24-25,27-28,30,41H,3-10,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1

AuxInfo 1/1/N:17,18,30,31,37,38,34,35,26,27,13,14,9,10,21,23,4,6,2,19,5,1,22,3,8,20,12,7,25,11,33,24,36,32,28,29,39,40,41,42,43,15,16,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:17,18,30,31,37,38,34,35,26,27,13,14,9,10,21,23,4,6,2,19,5,1,22,3,8,20,12,7,25,11,33,24,36,32,28,29,39,40,41,42,43,15,16,44,45,46,48,47,49,51,52,50,53/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s29;s25;s26;s27;s28s33;s30s34;s31s35;;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;-.5,2.5981,0;-5.1603,-12.7942,0;-6.0263,-12.2942,0;.5,-2.5981,0;-3.4282,-11.7942,0;1.5,2.5981,0;-7.7583,-13.2942,0;0,-3.4641,0;-2.5622,-12.2942,0;2,3.4641,0;-8.6244,-12.7942,0;1.7679,-9.7942,0;2,-6.9282,0;7,3.4641,0;-12.9545,-15.2942,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-4.2942,-12.2942,0;-6.8923,-12.7942,0;.5,-4.3301,0;-1.6962,-11.7942,0;3,3.4641,0;-9.4904,-13.2942,0;.9019,-10.2942,0;1.5,-6.0622,0;6,3.4641,0;-12.0885,-14.7942,0;1,-5.1962,0;-.8301,-11.2942,0;4,3.4641,0;-10.3564,-13.7942,0;.0359,-10.7942,0;5,3.4641,0;-11.2224,-14.2942,0;4.5981,-3.6962,0;5.0981,-4.5622,0;2.634,-8.2942,0;4.366,-7.2942,0;3.5,-7.7942,0;4.0981,-2.8301,0;2.634,-10.2942,0;1.5,-7.7942,0;6.9641,-5.7942,0;6.5981,-7.1603,0;1.7679,-8.7942,0;3,-6.9282,0;5.5981,-5.4282,0;5.232,-6.7942,0;6.0981,-6.2942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-5.1603,-13.2942,0;-6.0263,-11.7942,0;1,-2.5981,0;-3.4282,-11.2942,0;1.75,2.1651,0;-7.7583,-13.7942,0;-.5,-3.4641,0;-2.5622,-12.7942,0;1.75,3.8971,0;-8.6244,-12.2942,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-12.7045,-15.7272,0;-13.2045,-14.8612,0;-13.3875,-15.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-4.5442,-11.8612,0;-4.0442,-12.7272,0;-6.6423,-13.2272,0;-7.1423,-12.3612,0;.933,-4.0801,0;.067,-4.5801,0;-1.9462,-11.3612,0;-1.4462,-12.2272,0;3,2.9641,0;3,3.9641,0;-9.2404,-13.7272,0;-9.7404,-12.8612,0;1.1519,-10.7272,0;.6519,-9.8612,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;-12.3385,-14.3612,0;-11.8385,-15.2272,0;1.433,-4.9462,0;.567,-5.4462,0;-1.0801,-10.8612,0;-.5801,-11.7272,0;4,2.9641,0;4,3.9641,0;-10.1064,-14.2272,0;-10.6064,-13.3612,0;.2859,-11.2272,0;-.2141,-10.3612,0;5,3.9641,0;5,2.9641,0;-11.4724,-13.8612,0;-10.9724,-14.7272,0;4.1651,-3.9462,0;5.0311,-3.4462,0;5.5311,-4.3122,0;4.6651,-4.8122,0;2.884,-8.7272,0;2.384,-7.8612,0;4.116,-6.8612,0;4.616,-7.7272,0;3.75,-8.2272,0;3.5981,-2.8301,0;4.3481,-2.3971,0;7.0981,-7.1603,0;

Duplicates ChEBI187759_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187759_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187759_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187759_s0_p0.sdf

Formula	C₄₃H₇₂NO₈P
MW	762.02
InChIKey	RMCWBYVURJSZEU-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	-422.1424
PM7_Total_Energy_ev	-8980.03532
PM7_Electronic_Energy_ev	-118989.81573
PM7_Dipole_Debye	4.06461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	709
PM7_COSMO_Volue_cubic_ang	1096.67
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.843
PM7_Global_Hardness_ev	4.4215
PM7_Global_Softness_ev	0.22616759018432658
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.105375
PM7_Electrophilicity_ev	2.7112645312676693
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCCN)O
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/h11-14,17-19,21-22,24-25,27-28,30,41H,3-10,15-16,20,23,26,29,31-40,44H2,1-2H3,(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/h11-14,17-19,21-22,24-25,27-28,30,41H,3-10,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1
AuxInfo	1/1/N:17,18,30,31,37,38,34,35,26,27,13,14,9,10,21,23,4,6,2,19,5,1,22,3,8,20,12,7,25,11,33,24,36,32,28,29,39,40,41,42,43,15,16,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:17,18,30,31,37,38,34,35,26,27,13,14,9,10,21,23,4,6,2,19,5,1,22,3,8,20,12,7,25,11,33,24,36,32,28,29,39,40,41,42,43,15,16,44,45,46,48,47,49,51,52,50,53/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11;s12;s13;s14;s15;s16;s17;s18;s24s29;s25;s26;s27;s28s33;s30s34;s31s35;;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;-.5,2.5981,0;-5.1603,-12.7942,0;-6.0263,-12.2942,0;.5,-2.5981,0;-3.4282,-11.7942,0;1.5,2.5981,0;-7.7583,-13.2942,0;0,-3.4641,0;-2.5622,-12.2942,0;2,3.4641,0;-8.6244,-12.7942,0;1.7679,-9.7942,0;2,-6.9282,0;7,3.4641,0;-12.9545,-15.2942,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-4.2942,-12.2942,0;-6.8923,-12.7942,0;.5,-4.3301,0;-1.6962,-11.7942,0;3,3.4641,0;-9.4904,-13.2942,0;.9019,-10.2942,0;1.5,-6.0622,0;6,3.4641,0;-12.0885,-14.7942,0;1,-5.1962,0;-.8301,-11.2942,0;4,3.4641,0;-10.3564,-13.7942,0;.0359,-10.7942,0;5,3.4641,0;-11.2224,-14.2942,0;4.5981,-3.6962,0;5.0981,-4.5622,0;2.634,-8.2942,0;4.366,-7.2942,0;3.5,-7.7942,0;4.0981,-2.8301,0;2.634,-10.2942,0;1.5,-7.7942,0;6.9641,-5.7942,0;6.5981,-7.1603,0;1.7679,-8.7942,0;3,-6.9282,0;5.5981,-5.4282,0;5.232,-6.7942,0;6.0981,-6.2942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;-5.1603,-13.2942,0;-6.0263,-11.7942,0;1,-2.5981,0;-3.4282,-11.2942,0;1.75,2.1651,0;-7.7583,-13.7942,0;-.5,-3.4641,0;-2.5622,-12.7942,0;1.75,3.8971,0;-8.6244,-12.2942,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-12.7045,-15.7272,0;-13.2045,-14.8612,0;-13.3875,-15.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-4.5442,-11.8612,0;-4.0442,-12.7272,0;-6.6423,-13.2272,0;-7.1423,-12.3612,0;.933,-4.0801,0;.067,-4.5801,0;-1.9462,-11.3612,0;-1.4462,-12.2272,0;3,2.9641,0;3,3.9641,0;-9.2404,-13.7272,0;-9.7404,-12.8612,0;1.1519,-10.7272,0;.6519,-9.8612,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;-12.3385,-14.3612,0;-11.8385,-15.2272,0;1.433,-4.9462,0;.567,-5.4462,0;-1.0801,-10.8612,0;-.5801,-11.7272,0;4,2.9641,0;4,3.9641,0;-10.1064,-14.2272,0;-10.6064,-13.3612,0;.2859,-11.2272,0;-.2141,-10.3612,0;5,3.9641,0;5,2.9641,0;-11.4724,-13.8612,0;-10.9724,-14.7272,0;4.1651,-3.9462,0;5.0311,-3.4462,0;5.5311,-4.3122,0;4.6651,-4.8122,0;2.884,-8.7272,0;2.384,-7.8612,0;4.116,-6.8612,0;4.616,-7.7272,0;3.75,-8.2272,0;3.5981,-2.8301,0;4.3481,-2.3971,0;7.0981,-7.1603,0;
Duplicates	ChEBI187759_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187759_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187759_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187759_s0_p0.sdf