CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183940_s0_p0 (98684)

Formula C₄₃H₇₄NO₉P

MW 780.03

InChIKey ODGYCKYFMDFSGI-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 41

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 10.07

logP 11.164

PSA 164.42

MR 224.406

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -488.60284

PM7_Total_Energy_ev -9303.09576

PM7_Electronic_Energy_ev -124008.49415

PM7_Dipole_Debye 3.21195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 733.78

PM7_COSMO_Volue_cubic_ang 1079.62

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 2.8188847991251293

OPENEYE_Name [(1~{S})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] (4~{Z},7~{R},8~{E},10~{Z},13~{Z},16~{Z},19~{Z})-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC=CCC)C=CC(CC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)O

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

InChI 1/C43H74NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-40(45)33-29-27-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44)38-50-42(46)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-29,32,40-41,45H,3-4,6,8-10,12,14-16,18,20-22,24,26,30-31,33-39,44H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C43H74NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-40(45)33-29-27-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44)38-50-42(46)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-29,32,40-41,45H,3-4,6,8-10,12,14-16,18,20-22,24,26,30-31,33-39,44H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,25-23-,29-27-,32-28+/t40-,41-/m0/s1

AuxInfo 1/1/N:15,16,20,25,10,27,9,29,19,31,8,33,7,35,18,37,6,36,5,34,17,32,3,30,1,28,11,2,12,26,21,4,22,23,24,38,39,40,41,42,43,13,14,44,48,45,46,47,49,50,52,53,51,54/E:(48,49)/F:15,16,20,25,10,27,9,29,19,31,8,33,7,35,18,37,6,36,5,34,17,32,3,30,1,28,11,2,12,26,21,4,22,23,24,38,39,40,41,42,43,13,14,44,48,45,46,49,47,50,52,53,51,54/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;w11;;;;;s3s5;s6s7;s8s9;s10s15;s11;s12;s13;s14s21;s16;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s4s22;s40s41;s38;d13;d14;;s42;;s13s40;s14s43;s39;s41;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s44;s44;s48;s49;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;2,5.1962,0;3,6.9282,0;2.5,7.7942,0;3.5,-.866,0;3,-1.7321,0;8.866,.7679,0;6.5,-.866,0;3.5,9.5263,0;8.866,15.768,0;0,1.7321,0;2,3.4641,0;2.5,6.0622,0;3,8.6603,0;4.5,-.866,0;2,-1.7321,0;8.866,1.7679,0;5.5,-.866,0;8.866,14.768,0;8.866,2.7679,0;8.866,13.768,0;8.866,3.7679,0;8.866,12.768,0;8.866,4.7679,0;8.866,11.768,0;8.866,5.7679,0;8.866,10.768,0;8.866,6.7679,0;8.866,9.768,0;8.866,7.7679,0;8.866,8.768,0;5,-4.7321,0;6,-4.7321,0;8,-.7321,0;8,-2.7321,0;1,-1.7321,0;8,-1.7321,0;4,-4.7321,0;9.732,.2679,0;7,0,0;8,-5.7321,0;1,-2.7321,0;9,-4.732,0;8,.2679,0;7,-1.7321,0;7,-4.7321,0;8,-3.7321,0;8,-4.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.25,3.0311,0;1.75,2.1651,0;3,4.3301,0;1.5,5.1962,0;3.5,6.9282,0;2,7.7942,0;3.25,-.433,0;3.25,-2.1651,0;3.933,9.2763,0;3.067,9.7763,0;3.75,9.9593,0;9.366,15.768,0;8.366,15.768,0;8.866,16.268,0;-.433,1.9821,0;.433,1.4821,0;2.433,3.2141,0;1.567,3.7141,0;2.933,5.8122,0;2.067,6.3122,0;3.433,8.4103,0;2.567,8.9103,0;4.5,-1.366,0;4.5,-.366,0;2,-1.2321,0;2,-2.2321,0;9.366,1.7679,0;8.366,1.7679,0;5.5,-.366,0;5.5,-1.366,0;8.366,14.768,0;9.366,14.768,0;9.366,2.7679,0;8.366,2.7679,0;8.366,13.768,0;9.366,13.768,0;9.366,3.7679,0;8.366,3.7679,0;8.366,12.768,0;9.366,12.768,0;9.366,4.7679,0;8.366,4.7679,0;8.366,11.768,0;9.366,11.768,0;9.366,5.7679,0;8.366,5.7679,0;8.366,10.768,0;9.366,10.768,0;9.366,6.768,0;8.366,6.7679,0;8.366,9.768,0;9.366,9.768,0;9.366,7.768,0;8.366,7.7679,0;8.366,8.768,0;9.366,8.768,0;5,-4.2321,0;5,-5.2321,0;6,-5.2321,0;6,-4.2321,0;8.5,-.7321,0;7.5,-.7321,0;7.5,-2.7321,0;8.5,-2.7321,0;1,-1.2321,0;8.5,-1.7321,0;3.75,-4.299,0;3.75,-5.1651,0;.567,-2.9821,0;9.25,-5.1651,0;

Duplicates ChEBI183940_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183940_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183940_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183940_s0_p0.sdf

Formula	C₄₃H₇₄NO₉P
MW	780.03
InChIKey	ODGYCKYFMDFSGI-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	41
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	10.07
logP	11.164
PSA	164.42
MR	224.406
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-488.60284
PM7_Total_Energy_ev	-9303.09576
PM7_Electronic_Energy_ev	-124008.49415
PM7_Dipole_Debye	3.21195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	733.78
PM7_COSMO_Volue_cubic_ang	1079.62
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	2.8188847991251293
OPENEYE_Name	[(1~{S})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecanoyloxy-ethyl] (4~{Z},7~{R},8~{E},10~{Z},13~{Z},16~{Z},19~{Z})-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC=CCC)C=CC(CC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC[C@H](/C=C/C=CC/C=CC/C=CC/C=CCC)O)CO[P@](=O)(OCCN)O
InChI	1/C43H74NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-40(45)33-29-27-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44)38-50-42(46)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-29,32,40-41,45H,3-4,6,8-10,12,14-16,18,20-22,24,26,30-31,33-39,44H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C43H74NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-40(45)33-29-27-31-35-43(47)53-41(39-52-54(48,49)51-37-36-44)38-50-42(46)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,27-29,32,40-41,45H,3-4,6,8-10,12,14-16,18,20-22,24,26,30-31,33-39,44H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,25-23-,29-27-,32-28+/t40-,41-/m0/s1
AuxInfo	1/1/N:15,16,20,25,10,27,9,29,19,31,8,33,7,35,18,37,6,36,5,34,17,32,3,30,1,28,11,2,12,26,21,4,22,23,24,38,39,40,41,42,43,13,14,44,48,45,46,47,49,50,52,53,51,54/E:(48,49)/F:15,16,20,25,10,27,9,29,19,31,8,33,7,35,18,37,6,36,5,34,17,32,3,30,1,28,11,2,12,26,21,4,22,23,24,38,39,40,41,42,43,13,14,44,48,45,46,49,47,50,52,53,51,54/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;w11;;;;;s3s5;s6s7;s8s9;s10s15;s11;s12;s13;s14s21;s16;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s4s22;s40s41;s38;d13;d14;;s42;;s13s40;s14s43;s39;s41;d47s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s44;s44;s48;s49;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;1.5,2.5981,0;2.5,4.3301,0;2,5.1962,0;3,6.9282,0;2.5,7.7942,0;3.5,-.866,0;3,-1.7321,0;8.866,.7679,0;6.5,-.866,0;3.5,9.5263,0;8.866,15.768,0;0,1.7321,0;2,3.4641,0;2.5,6.0622,0;3,8.6603,0;4.5,-.866,0;2,-1.7321,0;8.866,1.7679,0;5.5,-.866,0;8.866,14.768,0;8.866,2.7679,0;8.866,13.768,0;8.866,3.7679,0;8.866,12.768,0;8.866,4.7679,0;8.866,11.768,0;8.866,5.7679,0;8.866,10.768,0;8.866,6.7679,0;8.866,9.768,0;8.866,7.7679,0;8.866,8.768,0;5,-4.7321,0;6,-4.7321,0;8,-.7321,0;8,-2.7321,0;1,-1.7321,0;8,-1.7321,0;4,-4.7321,0;9.732,.2679,0;7,0,0;8,-5.7321,0;1,-2.7321,0;9,-4.732,0;8,.2679,0;7,-1.7321,0;7,-4.7321,0;8,-3.7321,0;8,-4.7321,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-2.1651,0;.25,3.0311,0;1.75,2.1651,0;3,4.3301,0;1.5,5.1962,0;3.5,6.9282,0;2,7.7942,0;3.25,-.433,0;3.25,-2.1651,0;3.933,9.2763,0;3.067,9.7763,0;3.75,9.9593,0;9.366,15.768,0;8.366,15.768,0;8.866,16.268,0;-.433,1.9821,0;.433,1.4821,0;2.433,3.2141,0;1.567,3.7141,0;2.933,5.8122,0;2.067,6.3122,0;3.433,8.4103,0;2.567,8.9103,0;4.5,-1.366,0;4.5,-.366,0;2,-1.2321,0;2,-2.2321,0;9.366,1.7679,0;8.366,1.7679,0;5.5,-.366,0;5.5,-1.366,0;8.366,14.768,0;9.366,14.768,0;9.366,2.7679,0;8.366,2.7679,0;8.366,13.768,0;9.366,13.768,0;9.366,3.7679,0;8.366,3.7679,0;8.366,12.768,0;9.366,12.768,0;9.366,4.7679,0;8.366,4.7679,0;8.366,11.768,0;9.366,11.768,0;9.366,5.7679,0;8.366,5.7679,0;8.366,10.768,0;9.366,10.768,0;9.366,6.768,0;8.366,6.7679,0;8.366,9.768,0;9.366,9.768,0;9.366,7.768,0;8.366,7.7679,0;8.366,8.768,0;9.366,8.768,0;5,-4.2321,0;5,-5.2321,0;6,-5.2321,0;6,-4.2321,0;8.5,-.7321,0;7.5,-.7321,0;7.5,-2.7321,0;8.5,-2.7321,0;1,-1.2321,0;8.5,-1.7321,0;3.75,-4.299,0;3.75,-5.1651,0;.567,-2.9821,0;9.25,-5.1651,0;
Duplicates	ChEBI183940_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183940_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183940_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183940_s0_p0.sdf