CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191102_s0_p0 (104964)

Formula C₄₁H₇₆NO₈P

MW 742.03

InChIKey STAPRPTUZGZBLD-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 41

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.96

logP 11.3052

PSA 147.35

MR 215.54

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -476.4886

PM7_Total_Energy_ev -8789.80267

PM7_Electronic_Energy_ev -106772.52303

PM7_Dipole_Debye 4.21142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 783.57

PM7_COSMO_Volue_cubic_ang 1043.52

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.8207499392171163

OPENEYE_Name [(1~{S})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (5~{Z},8~{Z},10~{E},12~{S},14~{Z})-12-hydroxyicosa-5,8,10,14-tetraenoate

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

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

InChI 1/C41H76NO8P/c1-3-5-7-9-11-12-13-14-15-16-19-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-21-18-17-20-24-28-32-39(43)31-27-23-10-8-6-4-2/h18,20-21,23-24,27-28,32,39-40,43H,3-17,19,22,25-26,29-31,33-38,42H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C41H76NO8P/c1-3-5-7-9-11-12-13-14-15-16-19-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-21-18-17-20-24-28-32-39(43)31-27-23-10-8-6-4-2/h18,20-21,23-24,27-28,32,39-40,43H,3-17,19,22,25-26,29-31,33-38,42H2,1-2H3,(H,45,46)/b21-18-,24-20-,27-23-,32-28+/t39-,40-/m0/s1

AuxInfo 1/1/N:11,10,18,17,22,21,23,20,24,14,25,26,27,28,29,30,12,5,31,3,6,32,7,1,13,33,8,2,19,34,15,4,16,35,36,37,38,39,40,41,9,42,45,43,44,46,48,49,50,47,51/E:(45,46)/F:11,10,18,17,22,21,23,20,24,14,25,26,27,28,29,30,12,5,31,3,6,32,7,1,13,33,8,2,19,34,15,4,16,35,36,37,38,39,40,41,9,42,45,43,46,44,48,49,50,47,51/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;;s3s5;s6;s7;s8;s9;s10;s11;s13s16;s14;s17s20;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;;s34;s35;;;s4s15;s38s39;s35;d9;;s40;;s9s41;s36s38;s37;s39;d44s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;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;s41;s42;s42;s45;s46;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,.866,0;-3,1.7321,0;-2.5,-4.3301,0;-3,-3.4641,0;-7,1.7321,0;-5,-8.6603,0;-8.5,18.866,0;-1.5,.866,0;-4,1.7321,0;-3,-5.1962,0;-2.5,-2.5981,0;-6,1.7321,0;-4.5,-7.7942,0;-8.5,17.866,0;-5,1.7321,0;-3.5,-6.0622,0;-4,-6.9282,0;-8.5,16.866,0;-8.5,15.866,0;-8.5,14.866,0;-8.5,13.866,0;-8.5,12.866,0;-8.5,11.866,0;-8.5,10.866,0;-8.5,9.866,0;-8.5,8.866,0;-8.5,7.866,0;-8.5,6.866,0;-8.5,5.866,0;-8.5,4.866,0;-5.5,-2.134,0;-8.5,3.866,0;-6.5,-2.134,0;-8.5,1.866,0;-8.5,-.134,0;-2,-1.7321,0;-8.5,.866,0;-4.5,-2.134,0;-7.5,2.5981,0;-8.5,-3.134,0;-2.866,-1.2321,0;-9.5,-2.134,0;-7.5,.866,0;-8.5,2.866,0;-7.5,-2.134,0;-8.5,-1.134,0;-8.5,-2.134,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-2.75,.433,0;-2.75,2.1651,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-9,18.866,0;-8,18.866,0;-8.5,19.366,0;-1.5,.366,0;-1.5,1.366,0;-4,1.2321,0;-4,2.2321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-6,2.2321,0;-6,1.2321,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8,17.866,0;-9,17.866,0;-5,1.2321,0;-5,2.2321,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8,16.866,0;-9,16.866,0;-8,15.866,0;-9,15.866,0;-8,14.866,0;-9,14.866,0;-8,13.866,0;-9,13.866,0;-8,12.866,0;-9,12.866,0;-8,11.866,0;-9,11.866,0;-8,10.866,0;-9,10.866,0;-8,9.866,0;-9,9.866,0;-8,8.866,0;-9,8.866,0;-8,7.866,0;-9,7.866,0;-8,6.866,0;-9,6.866,0;-8,5.866,0;-9,5.866,0;-8,4.866,0;-9,4.866,0;-5.5,-1.634,0;-5.5,-2.634,0;-8,3.866,0;-9,3.866,0;-6.5,-2.634,0;-6.5,-1.634,0;-9,1.866,0;-8,1.866,0;-8,-.134,0;-9,-.134,0;-1.567,-1.9821,0;-9,.866,0;-4.25,-1.701,0;-4.25,-2.567,0;-2.866,-.7321,0;-9.75,-2.567,0;

Duplicates ChEBI191102_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191102_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191102_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191102_s0_p0.sdf

Formula	C₄₁H₇₆NO₈P
MW	742.03
InChIKey	STAPRPTUZGZBLD-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	41
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.96
logP	11.3052
PSA	147.35
MR	215.54
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-476.4886
PM7_Total_Energy_ev	-8789.80267
PM7_Electronic_Energy_ev	-106772.52303
PM7_Dipole_Debye	4.21142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	783.57
PM7_COSMO_Volue_cubic_ang	1043.52
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.8207499392171163
OPENEYE_Name	[(1~{S})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-hexadecoxy-ethyl] (5~{Z},8~{Z},10~{E},12~{S},14~{Z})-12-hydroxyicosa-5,8,10,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)C=CC(CC=CCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@H](OC(=O)CCC/C=CC/C=CC=C[C@H](C/C=CCCCCC)O)CO[P@](=O)(OCCN)O
InChI	1/C41H76NO8P/c1-3-5-7-9-11-12-13-14-15-16-19-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-21-18-17-20-24-28-32-39(43)31-27-23-10-8-6-4-2/h18,20-21,23-24,27-28,32,39-40,43H,3-17,19,22,25-26,29-31,33-38,42H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C41H76NO8P/c1-3-5-7-9-11-12-13-14-15-16-19-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-21-18-17-20-24-28-32-39(43)31-27-23-10-8-6-4-2/h18,20-21,23-24,27-28,32,39-40,43H,3-17,19,22,25-26,29-31,33-38,42H2,1-2H3,(H,45,46)/b21-18-,24-20-,27-23-,32-28+/t39-,40-/m0/s1
AuxInfo	1/1/N:11,10,18,17,22,21,23,20,24,14,25,26,27,28,29,30,12,5,31,3,6,32,7,1,13,33,8,2,19,34,15,4,16,35,36,37,38,39,40,41,9,42,45,43,44,46,48,49,50,47,51/E:(45,46)/F:11,10,18,17,22,21,23,20,24,14,25,26,27,28,29,30,12,5,31,3,6,32,7,1,13,33,8,2,19,34,15,4,16,35,36,37,38,39,40,41,9,42,45,43,46,44,48,49,50,47,51/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;;s3s5;s6;s7;s8;s9;s10;s11;s13s16;s14;s17s20;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;;s34;s35;;;s4s15;s38s39;s35;d9;;s40;;s9s41;s36s38;s37;s39;d44s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;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;s41;s42;s42;s45;s46;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,.866,0;-3,1.7321,0;-2.5,-4.3301,0;-3,-3.4641,0;-7,1.7321,0;-5,-8.6603,0;-8.5,18.866,0;-1.5,.866,0;-4,1.7321,0;-3,-5.1962,0;-2.5,-2.5981,0;-6,1.7321,0;-4.5,-7.7942,0;-8.5,17.866,0;-5,1.7321,0;-3.5,-6.0622,0;-4,-6.9282,0;-8.5,16.866,0;-8.5,15.866,0;-8.5,14.866,0;-8.5,13.866,0;-8.5,12.866,0;-8.5,11.866,0;-8.5,10.866,0;-8.5,9.866,0;-8.5,8.866,0;-8.5,7.866,0;-8.5,6.866,0;-8.5,5.866,0;-8.5,4.866,0;-5.5,-2.134,0;-8.5,3.866,0;-6.5,-2.134,0;-8.5,1.866,0;-8.5,-.134,0;-2,-1.7321,0;-8.5,.866,0;-4.5,-2.134,0;-7.5,2.5981,0;-8.5,-3.134,0;-2.866,-1.2321,0;-9.5,-2.134,0;-7.5,.866,0;-8.5,2.866,0;-7.5,-2.134,0;-8.5,-1.134,0;-8.5,-2.134,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-2.75,.433,0;-2.75,2.1651,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-9,18.866,0;-8,18.866,0;-8.5,19.366,0;-1.5,.366,0;-1.5,1.366,0;-4,1.2321,0;-4,2.2321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-6,2.2321,0;-6,1.2321,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8,17.866,0;-9,17.866,0;-5,1.2321,0;-5,2.2321,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8,16.866,0;-9,16.866,0;-8,15.866,0;-9,15.866,0;-8,14.866,0;-9,14.866,0;-8,13.866,0;-9,13.866,0;-8,12.866,0;-9,12.866,0;-8,11.866,0;-9,11.866,0;-8,10.866,0;-9,10.866,0;-8,9.866,0;-9,9.866,0;-8,8.866,0;-9,8.866,0;-8,7.866,0;-9,7.866,0;-8,6.866,0;-9,6.866,0;-8,5.866,0;-9,5.866,0;-8,4.866,0;-9,4.866,0;-5.5,-1.634,0;-5.5,-2.634,0;-8,3.866,0;-9,3.866,0;-6.5,-2.634,0;-6.5,-1.634,0;-9,1.866,0;-8,1.866,0;-8,-.134,0;-9,-.134,0;-1.567,-1.9821,0;-9,.866,0;-4.25,-1.701,0;-4.25,-2.567,0;-2.866,-.7321,0;-9.75,-2.567,0;
Duplicates	ChEBI191102_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191102_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191102_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191102_s0_p0.sdf