CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186085_s0_p0 (100648)

Formula C₄₆H₈₄NO₉P

MW 826.14

InChIKey AOBCRVMACOIDIR-RGVJGEEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 141

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 140

Rotat_Bonds 46

Unbranched_Chain 22

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 10.43

logP 13.348

PSA 164.42

MR 240.185

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -546.77981

PM7_Total_Energy_ev -9808.43573

PM7_Electronic_Energy_ev -119353.55469

PM7_Dipole_Debye 3.15216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.462

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 884.8

PM7_COSMO_Volue_cubic_ang 1115.14

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 9.462

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -4.996

PM7_Electronigativity_ev 4.996

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 2.794448723690103

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-icosoxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCCCCC

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

InChI 1/C46H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,43-44H,3-11,13,15-17,19,21-23,25,27-29,31,33-42,47H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H

InChI_3D 1S/C46H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,43-44H,3-11,13,15-17,19,21-23,25,27-29,31,33-42,47H2,1-2H3,(H,49,50)(H,51,52)/b14-12-,20-18-,26-24-,32-30-/t43-,44+/m1/s1

AuxInfo 1/1/N:12,11,20,19,24,23,25,22,26,17,27,8,28,6,29,15,30,4,31,2,32,13,33,1,34,3,35,14,36,5,37,7,38,16,39,21,40,18,41,43,44,42,46,45,9,10,47,48,49,51,50,52,54,56,55,53,57/E:(49,50)(51,52)/F:12,11,20,19,24,23,25,22,26,17,27,8,28,6,29,15,30,4,31,2,32,13,33,1,34,3,35,14,36,5,37,7,38,16,39,21,40,18,41,43,44,42,46,45,9,10,47,48,51,49,52,50,54,56,55,53,57/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s12;s16s18;s17;s19s22;s20;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;;;s10s42;s43s44;s45;d9;d10;;s10;;s9s46;s41s43;s42;s44;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s47;s51;s52;/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;2,3.4641,0;-7,-1.7321,0;-5.5,1.134,0;7,3.4641,0;-8.5,-22.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;6,3.4641,0;-8.5,-21.866,0;-5,-1.7321,0;4,3.4641,0;5,3.4641,0;-8.5,-20.866,0;-8.5,-19.866,0;-8.5,-18.866,0;-8.5,-17.866,0;-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;-8.5,-3.866,0;-6.5,2.134,0;-8.5,-1.866,0;-8.5,.134,0;-5.5,2.134,0;-8.5,-.866,0;-4.5,2.134,0;-7.5,-2.5981,0;-4.634,.634,0;-8.5,3.134,0;-6.366,.634,0;-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;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8,-22.866,0;-9,-22.866,0;-8.5,-23.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-9,-21.866,0;-8,-21.866,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;-9,-20.866,0;-8,-20.866,0;-9,-19.866,0;-8,-19.866,0;-8,-18.866,0;-9,-18.866,0;-8,-17.866,0;-9,-17.866,0;-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;-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;-5.5,2.634,0;-9,-.866,0;-4.25,1.701,0;-4.25,2.567,0;-6.366,.134,0;-9.75,2.567,0;

Duplicates ChEBI186085_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186085_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186085_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186085_s0_p0.sdf

Formula	C₄₆H₈₄NO₉P
MW	826.14
InChIKey	AOBCRVMACOIDIR-RGVJGEEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	141
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	140
Rotat_Bonds	46
Unbranched_Chain	22
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	10.43
logP	13.348
PSA	164.42
MR	240.185
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-546.77981
PM7_Total_Energy_ev	-9808.43573
PM7_Electronic_Energy_ev	-119353.55469
PM7_Dipole_Debye	3.15216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.462
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	884.8
PM7_COSMO_Volue_cubic_ang	1115.14
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	9.462
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-4.996
PM7_Electronigativity_ev	4.996
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	2.794448723690103
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-icosoxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C46H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,43-44H,3-11,13,15-17,19,21-23,25,27-29,31,33-42,47H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D	1S/C46H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-53-40-43(41-54-57(51,52)55-42-44(47)46(49)50)56-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,43-44H,3-11,13,15-17,19,21-23,25,27-29,31,33-42,47H2,1-2H3,(H,49,50)(H,51,52)/b14-12-,20-18-,26-24-,32-30-/t43-,44+/m1/s1
AuxInfo	1/1/N:12,11,20,19,24,23,25,22,26,17,27,8,28,6,29,15,30,4,31,2,32,13,33,1,34,3,35,14,36,5,37,7,38,16,39,21,40,18,41,43,44,42,46,45,9,10,47,48,49,51,50,52,54,56,55,53,57/E:(49,50)(51,52)/F:12,11,20,19,24,23,25,22,26,17,27,8,28,6,29,15,30,4,31,2,32,13,33,1,34,3,35,14,36,5,37,7,38,16,39,21,40,18,41,43,44,42,46,45,9,10,47,48,51,49,52,50,54,56,55,53,57/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s11;s12;s16s18;s17;s19s22;s20;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;;;s10s42;s43s44;s45;d9;d10;;s10;;s9s46;s41s43;s42;s44;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s47;s51;s52;/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;2,3.4641,0;-7,-1.7321,0;-5.5,1.134,0;7,3.4641,0;-8.5,-22.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;6,3.4641,0;-8.5,-21.866,0;-5,-1.7321,0;4,3.4641,0;5,3.4641,0;-8.5,-20.866,0;-8.5,-19.866,0;-8.5,-18.866,0;-8.5,-17.866,0;-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;-8.5,-3.866,0;-6.5,2.134,0;-8.5,-1.866,0;-8.5,.134,0;-5.5,2.134,0;-8.5,-.866,0;-4.5,2.134,0;-7.5,-2.5981,0;-4.634,.634,0;-8.5,3.134,0;-6.366,.634,0;-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;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8,-22.866,0;-9,-22.866,0;-8.5,-23.366,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-9,-21.866,0;-8,-21.866,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;-9,-20.866,0;-8,-20.866,0;-9,-19.866,0;-8,-19.866,0;-8,-18.866,0;-9,-18.866,0;-8,-17.866,0;-9,-17.866,0;-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;-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;-5.5,2.634,0;-9,-.866,0;-4.25,1.701,0;-4.25,2.567,0;-6.366,.134,0;-9.75,2.567,0;
Duplicates	ChEBI186085_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186085_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186085_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186085_s0_p0.sdf