CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189608_s0_p0 (103802)

Formula C₄₄H₇₄NO₈P

MW 776.04

InChIKey XOUDAZVFABMKEQ-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 40

Unbranched_Chain 21

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 10.45

logP 12.3593

PSA 144.19

MR 227.577

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.54562

PM7_Total_Energy_ev -9130.02011

PM7_Electronic_Energy_ev -125958.49716

PM7_Dipole_Debye 4.14235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 698.48

PM7_COSMO_Volue_cubic_ang 1128.88

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev -4.936

PM7_Electronigativity_ev 4.936

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 2.670330556773345

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-heptadec-9-enoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

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

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

InChI 1/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t42-/m1/s1

AuxInfo 1/1/N:17,18,24,30,11,34,9,38,22,35,7,31,5,26,20,13,3,14,1,19,2,4,21,27,6,32,8,36,23,39,10,37,12,33,25,28,29,40,41,42,43,44,15,16,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:17,18,24,30,11,34,9,38,22,35,7,31,5,26,20,13,3,14,1,19,2,4,21,27,6,32,8,36,23,39,10,37,12,33,25,28,29,40,41,42,43,44,15,16,45,46,47,49,48,50,52,53,51,54/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s25;s18;s26;s27;s28;s30;s31;s32;s33;s34s35;s36s37;;s40;;;s42s43;s40;d15;d16;;;s15s42;s16s44;s41;s43;d48s49s52s53;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;s43;s44;s45;s45;s49;/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;2,1.7321,0;-5,-1.7321,0;4,1.7321,0;-5.5,-2.5981,0;4.5,.866,0;9,-9.268,0;9.866,-8.768,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;9,-16.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;-5,-3.4641,0;5.5,.866,0;9,-10.268,0;9.866,-7.768,0;9.866,-1.768,0;6.5,.866,0;9,-15.268,0;9,-11.268,0;9.866,-6.768,0;9.866,-2.768,0;9,-14.268,0;9,-12.268,0;9.866,-5.768,0;9.866,-3.768,0;9,-13.268,0;9.866,-4.768,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;-5.25,-1.299,0;4.25,2.1651,0;-6,-2.5981,0;4.25,.433,0;8.567,-9.018,0;10.299,-9.018,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,-16.268,0;8.5,-16.268,0;9,-16.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;9.5,-10.268,0;8.5,-10.268,0;9.366,-7.768,0;10.366,-7.768,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;8.5,-15.268,0;9.5,-15.268,0;9.5,-11.268,0;8.5,-11.268,0;9.366,-6.768,0;10.366,-6.768,0;10.366,-2.768,0;9.366,-2.768,0;8.5,-14.268,0;9.5,-14.268,0;9.5,-12.268,0;8.5,-12.268,0;9.366,-5.768,0;10.366,-5.768,0;10.366,-3.768,0;9.366,-3.768,0;8.5,-13.268,0;9.5,-13.268,0;9.366,-4.768,0;10.366,-4.768,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;

Duplicates ChEBI189608_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189608_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189608_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189608_s0_p0.sdf

Formula	C₄₄H₇₄NO₈P
MW	776.04
InChIKey	XOUDAZVFABMKEQ-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	40
Unbranched_Chain	21
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	10.45
logP	12.3593
PSA	144.19
MR	227.577
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.54562
PM7_Total_Energy_ev	-9130.02011
PM7_Electronic_Energy_ev	-125958.49716
PM7_Dipole_Debye	4.14235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	698.48
PM7_COSMO_Volue_cubic_ang	1128.88
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	-4.936
PM7_Electronigativity_ev	4.936
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	2.670330556773345
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-heptadec-9-enoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45)40-50-43(46)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25,27,31,33,42H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-41,45H2,1-2H3,(H,48,49)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31-/t42-/m1/s1
AuxInfo	1/1/N:17,18,24,30,11,34,9,38,22,35,7,31,5,26,20,13,3,14,1,19,2,4,21,27,6,32,8,36,23,39,10,37,12,33,25,28,29,40,41,42,43,44,15,16,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:17,18,24,30,11,34,9,38,22,35,7,31,5,26,20,13,3,14,1,19,2,4,21,27,6,32,8,36,23,39,10,37,12,33,25,28,29,40,41,42,43,44,15,16,45,46,47,49,48,50,52,53,51,54/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s25;s18;s26;s27;s28;s30;s31;s32;s33;s34s35;s36s37;;s40;;;s42s43;s40;d15;d16;;;s15s42;s16s44;s41;s43;d48s49s52s53;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;s43;s44;s45;s45;s49;/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;2,1.7321,0;-5,-1.7321,0;4,1.7321,0;-5.5,-2.5981,0;4.5,.866,0;9,-9.268,0;9.866,-8.768,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;9,-16.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;-5,-3.4641,0;5.5,.866,0;9,-10.268,0;9.866,-7.768,0;9.866,-1.768,0;6.5,.866,0;9,-15.268,0;9,-11.268,0;9.866,-6.768,0;9.866,-2.768,0;9,-14.268,0;9,-12.268,0;9.866,-5.768,0;9.866,-3.768,0;9,-13.268,0;9.866,-4.768,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;-5.25,-1.299,0;4.25,2.1651,0;-6,-2.5981,0;4.25,.433,0;8.567,-9.018,0;10.299,-9.018,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,-16.268,0;8.5,-16.268,0;9,-16.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;9.5,-10.268,0;8.5,-10.268,0;9.366,-7.768,0;10.366,-7.768,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;8.5,-15.268,0;9.5,-15.268,0;9.5,-11.268,0;8.5,-11.268,0;9.366,-6.768,0;10.366,-6.768,0;10.366,-2.768,0;9.366,-2.768,0;8.5,-14.268,0;9.5,-14.268,0;9.5,-12.268,0;8.5,-12.268,0;9.366,-5.768,0;10.366,-5.768,0;10.366,-3.768,0;9.366,-3.768,0;8.5,-13.268,0;9.5,-13.268,0;9.366,-4.768,0;10.366,-4.768,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;
Duplicates	ChEBI189608_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189608_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189608_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189608_s0_p0.sdf