CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180058_s0_p0 (95984)

Formula C₄₄H₇₆NO₁₀P

MW 810.06

InChIKey GJWGDPMTXXZERD-ADLPPCJZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 43

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.8

logP 11.8704

PSA 181.49

MR 230.297

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -558.19247

PM7_Total_Energy_ev -9749.38887

PM7_Electronic_Energy_ev -130542.20733

PM7_Dipole_Debye 3.20053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 761.48

PM7_COSMO_Volue_cubic_ang 1141.19

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -5.1065

PM7_Electronigativity_ev 5.1065

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 2.969632416581255

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(~{Z})-icos-11-enoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O

InChI 1/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,26,28,40-41H,3-5,7,9-11,13,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H

InChI_3D 1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,26,28,40-41H,3-5,7,9-11,13,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,14-12-,19-17-,21-18-,28-26-/t40-,41+/m1/s1

AuxInfo 1/1/N:15,14,25,19,31,7,35,5,36,17,32,3,27,1,21,16,9,2,10,22,4,28,33,18,37,6,39,8,38,20,34,26,29,30,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:15,14,25,19,31,7,35,5,36,17,32,3,27,1,21,16,9,2,10,22,4,28,33,18,37,6,39,8,38,20,34,26,29,30,23,24,41,42,40,44,43,11,12,13,45,46,47,50,48,51,49,52,55,54,53,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21;s22;s23;s24s26;s25;s27;s28;s29;s31;s32s35;s33;s34;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s44;s45;s45;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;8.5,15.5981,0;9.366,15.0981,0;9.366,5.0981,0;7,3.4641,0;5.5,.5981,0;-2,-3.4641,0;8.5,23.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;8.5,16.5981,0;9.366,14.0981,0;9.366,6.0981,0;6,3.4641,0;8.5,22.5981,0;4,3.4641,0;8.5,17.5981,0;9.366,13.0981,0;9.366,7.0981,0;5,3.4641,0;8.5,21.5981,0;8.5,18.5981,0;9.366,12.0981,0;9.366,8.0981,0;8.5,20.5981,0;8.5,19.5981,0;9.366,11.0981,0;9.366,9.0981,0;9.366,10.0981,0;6.5,-.4019,0;8.5,3.5981,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;4.5,-.4019,0;10.232,4.5981,0;7.5,4.3301,0;4.634,1.0981,0;8.5,-1.4019,0;6.366,1.0981,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;8.067,15.3481,0;9.799,15.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9,23.5981,0;8,23.5981,0;8.5,24.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9,16.5981,0;8,16.5981,0;8.866,14.0981,0;9.866,14.0981,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8,22.5981,0;9,22.5981,0;4,2.9641,0;4,3.9641,0;9,17.5981,0;8,17.5981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8,21.5981,0;9,21.5981,0;9,18.5981,0;8,18.5981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,8.0981,0;8.866,8.0981,0;8,20.5981,0;9,20.5981,0;9,19.5981,0;8,19.5981,0;8.866,11.0981,0;9.866,11.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,10.0981,0;9.866,10.0981,0;6.5,-.9019,0;6.5,.0981,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;5.5,-.9019,0;9,2.5981,0;4.25,.0311,0;4.25,-.8349,0;6.366,1.5981,0;9.75,-.8349,0;

Duplicates ChEBI180058_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180058_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180058_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180058_s0_p0.sdf

Formula	C₄₄H₇₆NO₁₀P
MW	810.06
InChIKey	GJWGDPMTXXZERD-ADLPPCJZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	43
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.8
logP	11.8704
PSA	181.49
MR	230.297
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-558.19247
PM7_Total_Energy_ev	-9749.38887
PM7_Electronic_Energy_ev	-130542.20733
PM7_Dipole_Debye	3.20053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	761.48
PM7_COSMO_Volue_cubic_ang	1141.19
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-5.1065
PM7_Electronigativity_ev	5.1065
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	2.969632416581255
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(~{Z})-icos-11-enoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,26,28,40-41H,3-5,7,9-11,13,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D	1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,26,28,40-41H,3-5,7,9-11,13,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,14-12-,19-17-,21-18-,28-26-/t40-,41+/m1/s1
AuxInfo	1/1/N:15,14,25,19,31,7,35,5,36,17,32,3,27,1,21,16,9,2,10,22,4,28,33,18,37,6,39,8,38,20,34,26,29,30,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:15,14,25,19,31,7,35,5,36,17,32,3,27,1,21,16,9,2,10,22,4,28,33,18,37,6,39,8,38,20,34,26,29,30,23,24,41,42,40,44,43,11,12,13,45,46,47,50,48,51,49,52,55,54,53,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21;s22;s23;s24s26;s25;s27;s28;s29;s31;s32s35;s33;s34;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s44;s45;s45;s50;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;8.5,15.5981,0;9.366,15.0981,0;9.366,5.0981,0;7,3.4641,0;5.5,.5981,0;-2,-3.4641,0;8.5,23.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;8.5,16.5981,0;9.366,14.0981,0;9.366,6.0981,0;6,3.4641,0;8.5,22.5981,0;4,3.4641,0;8.5,17.5981,0;9.366,13.0981,0;9.366,7.0981,0;5,3.4641,0;8.5,21.5981,0;8.5,18.5981,0;9.366,12.0981,0;9.366,8.0981,0;8.5,20.5981,0;8.5,19.5981,0;9.366,11.0981,0;9.366,9.0981,0;9.366,10.0981,0;6.5,-.4019,0;8.5,3.5981,0;8.5,1.5981,0;5.5,-.4019,0;8.5,2.5981,0;4.5,-.4019,0;10.232,4.5981,0;7.5,4.3301,0;4.634,1.0981,0;8.5,-1.4019,0;6.366,1.0981,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;7.5,-.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;8.067,15.3481,0;9.799,15.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9,23.5981,0;8,23.5981,0;8.5,24.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9,16.5981,0;8,16.5981,0;8.866,14.0981,0;9.866,14.0981,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8,22.5981,0;9,22.5981,0;4,2.9641,0;4,3.9641,0;9,17.5981,0;8,17.5981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8,21.5981,0;9,21.5981,0;9,18.5981,0;8,18.5981,0;8.866,12.0981,0;9.866,12.0981,0;9.866,8.0981,0;8.866,8.0981,0;8,20.5981,0;9,20.5981,0;9,19.5981,0;8,19.5981,0;8.866,11.0981,0;9.866,11.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,10.0981,0;9.866,10.0981,0;6.5,-.9019,0;6.5,.0981,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;5.5,-.9019,0;9,2.5981,0;4.25,.0311,0;4.25,-.8349,0;6.366,1.5981,0;9.75,-.8349,0;
Duplicates	ChEBI180058_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180058_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180058_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180058_s0_p0.sdf