CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180057_s0_p0 (95982)

Formula C₄₄H₇₆NO₁₀P

MW 810.06

InChIKey AWDKLRRIQBBDNB-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 -557.56925

PM7_Total_Energy_ev -9749.3785

PM7_Electronic_Energy_ev -128140.3559

PM7_Dipole_Debye 2.54418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 774.91

PM7_COSMO_Volue_cubic_ang 1158.01

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -5.0875

PM7_Electronigativity_ev 5.0875

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 2.915698574969021

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-[(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)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCC=CCCCCCCCC

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

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

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

AuxInfo 1/1/N:15,14,25,19,31,7,35,5,36,17,32,3,27,1,21,16,9,2,10,22,4,28,18,33,6,37,8,39,20,38,26,34,29,30,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:15,14,25,19,31,7,35,5,36,17,32,3,27,1,21,16,9,2,10,22,4,28,18,33,6,37,8,39,20,38,26,34,29,30,23,24,41,42,40,44,43,11,12,13,45,46,47,50,48,51,49,52,55,54,53,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21;s22;s23s26;s24;s25;s27;s28;s30;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;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-4,3.4641,0;-4,20.6603,0;-4.866,20.1603,0;-6.5,7.7942,0;-4.866,10.1603,0;-1,12.6603,0;-2,-3.4641,0;-4,28.6603,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.5,4.3301,0;-4,21.6603,0;-4.866,19.1603,0;-6,6.9282,0;-4.866,11.1603,0;-4,27.6603,0;-5,5.1962,0;-4,22.6603,0;-4.866,18.1603,0;-5.5,6.0622,0;-4.866,12.1603,0;-4,26.6603,0;-4,23.6603,0;-4.866,17.1603,0;-4.866,13.1603,0;-4,25.6603,0;-4,24.6603,0;-4.866,16.1603,0;-4.866,14.1603,0;-4.866,15.1603,0;-1,10.6603,0;-5,8.6603,0;-3,8.6603,0;-1,11.6603,0;-4,8.6603,0;0,11.6603,0;-7.5,7.7942,0;-5.7321,9.6603,0;-.134,13.1603,0;0,8.6603,0;-1.866,13.1603,0;-1,7.6603,0;-6,8.6603,0;-4,9.6603,0;-1,9.6603,0;-2,8.6603,0;-1,8.6603,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;.25,-3.8971,0;-4.25,3.0311,0;-3.567,20.4103,0;-5.299,20.4103,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-4.5,28.6603,0;-3.5,28.6603,0;-4,29.1603,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;-4.5,21.6603,0;-3.5,21.6603,0;-4.366,19.1603,0;-5.366,19.1603,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.366,11.1603,0;-4.366,11.1603,0;-3.5,27.6603,0;-4.5,27.6603,0;-4.567,5.4462,0;-5.433,4.9462,0;-4.5,22.6603,0;-3.5,22.6603,0;-4.366,18.1603,0;-5.366,18.1603,0;-5.933,5.8122,0;-5.067,6.3122,0;-5.366,12.1603,0;-4.366,12.1603,0;-3.5,26.6603,0;-4.5,26.6603,0;-4.5,23.6603,0;-3.5,23.6603,0;-4.366,17.1603,0;-5.366,17.1603,0;-5.366,13.1603,0;-4.366,13.1603,0;-3.5,25.6603,0;-4.5,25.6603,0;-4.5,24.6603,0;-3.5,24.6603,0;-4.366,16.1603,0;-5.366,16.1603,0;-5.366,14.1603,0;-4.366,14.1603,0;-4.366,15.1603,0;-5.366,15.1603,0;-.5,10.6603,0;-1.5,10.6603,0;-5,8.1603,0;-5,9.1603,0;-3,9.1603,0;-3,8.1603,0;-1.5,11.6603,0;-4,8.1603,0;.25,12.0933,0;.25,11.2272,0;-1.866,13.6603,0;-.567,7.4103,0;

Duplicates ChEBI180057_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180057_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180057_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180057_s0_p0.sdf

Formula	C₄₄H₇₆NO₁₀P
MW	810.06
InChIKey	AWDKLRRIQBBDNB-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	-557.56925
PM7_Total_Energy_ev	-9749.3785
PM7_Electronic_Energy_ev	-128140.3559
PM7_Dipole_Debye	2.54418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	774.91
PM7_COSMO_Volue_cubic_ang	1158.01
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-5.0875
PM7_Electronigativity_ev	5.0875
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	2.915698574969021
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(~{Z})-icos-11-enoyl]oxy-3-[(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)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,25,27,40-41H,3-5,7,9-11,13,15-16,20,22-24,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D	1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,25,27,40-41H,3-5,7,9-11,13,15-16,20,22-24,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,14-12-,19-17-,21-18-,27-25-/t40-,41+/m1/s1
AuxInfo	1/1/N:15,14,25,19,31,7,35,5,36,17,32,3,27,1,21,16,9,2,10,22,4,28,18,33,6,37,8,39,20,38,26,34,29,30,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:15,14,25,19,31,7,35,5,36,17,32,3,27,1,21,16,9,2,10,22,4,28,18,33,6,37,8,39,20,38,26,34,29,30,23,24,41,42,40,44,43,11,12,13,45,46,47,50,48,51,49,52,55,54,53,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s14;s8;s9;s10;s11;s12;s15;s20;s21;s22;s23s26;s24;s25;s27;s28;s30;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;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-4,3.4641,0;-4,20.6603,0;-4.866,20.1603,0;-6.5,7.7942,0;-4.866,10.1603,0;-1,12.6603,0;-2,-3.4641,0;-4,28.6603,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.5,4.3301,0;-4,21.6603,0;-4.866,19.1603,0;-6,6.9282,0;-4.866,11.1603,0;-4,27.6603,0;-5,5.1962,0;-4,22.6603,0;-4.866,18.1603,0;-5.5,6.0622,0;-4.866,12.1603,0;-4,26.6603,0;-4,23.6603,0;-4.866,17.1603,0;-4.866,13.1603,0;-4,25.6603,0;-4,24.6603,0;-4.866,16.1603,0;-4.866,14.1603,0;-4.866,15.1603,0;-1,10.6603,0;-5,8.6603,0;-3,8.6603,0;-1,11.6603,0;-4,8.6603,0;0,11.6603,0;-7.5,7.7942,0;-5.7321,9.6603,0;-.134,13.1603,0;0,8.6603,0;-1.866,13.1603,0;-1,7.6603,0;-6,8.6603,0;-4,9.6603,0;-1,9.6603,0;-2,8.6603,0;-1,8.6603,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;.25,-3.8971,0;-4.25,3.0311,0;-3.567,20.4103,0;-5.299,20.4103,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-4.5,28.6603,0;-3.5,28.6603,0;-4,29.1603,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;-4.5,21.6603,0;-3.5,21.6603,0;-4.366,19.1603,0;-5.366,19.1603,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.366,11.1603,0;-4.366,11.1603,0;-3.5,27.6603,0;-4.5,27.6603,0;-4.567,5.4462,0;-5.433,4.9462,0;-4.5,22.6603,0;-3.5,22.6603,0;-4.366,18.1603,0;-5.366,18.1603,0;-5.933,5.8122,0;-5.067,6.3122,0;-5.366,12.1603,0;-4.366,12.1603,0;-3.5,26.6603,0;-4.5,26.6603,0;-4.5,23.6603,0;-3.5,23.6603,0;-4.366,17.1603,0;-5.366,17.1603,0;-5.366,13.1603,0;-4.366,13.1603,0;-3.5,25.6603,0;-4.5,25.6603,0;-4.5,24.6603,0;-3.5,24.6603,0;-4.366,16.1603,0;-5.366,16.1603,0;-5.366,14.1603,0;-4.366,14.1603,0;-4.366,15.1603,0;-5.366,15.1603,0;-.5,10.6603,0;-1.5,10.6603,0;-5,8.1603,0;-5,9.1603,0;-3,9.1603,0;-3,8.1603,0;-1.5,11.6603,0;-4,8.1603,0;.25,12.0933,0;.25,11.2272,0;-1.866,13.6603,0;-.567,7.4103,0;
Duplicates	ChEBI180057_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180057_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180057_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180057_s0_p0.sdf