CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184356_s0_p0 (99090)

Formula C₄₄H₇₄NO₁₀P

MW 808.04

InChIKey QLNSBHFWWWPIKO-ADLPPCJZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 130

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 129

Rotat_Bonds 42

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 7.15

logP 11.6464

PSA 181.49

MR 229.823

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -537.31811

PM7_Total_Energy_ev -9721.44922

PM7_Electronic_Energy_ev -138001.79623

PM7_Dipole_Debye 2.8786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 688.97

PM7_COSMO_Volue_cubic_ang 1165.88

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 2.7618342818119737

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

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

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

InChI 1/C44H74NO10P/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/h6,8,12,14,17-19,21-23,27,29,40-41H,3-5,7,9-11,13,15-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H

InChI_3D 1S/C44H74NO10P/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/h6,8,12,14,17-19,21-23,27,29,40-41H,3-5,7,9-11,13,15-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,14-12-,19-17-,21-18-,23-22-,29-27-/t40-,41+/m1/s1

AuxInfo 1/1/N:17,16,28,22,33,9,37,5,39,18,35,1,31,2,25,20,12,7,8,21,11,4,3,24,19,30,6,34,10,38,23,36,29,32,26,27,41,42,40,44,43,13,14,15,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:17,16,28,22,33,9,37,5,39,18,35,1,31,2,25,20,12,7,8,21,11,4,3,24,19,30,6,34,10,38,23,36,29,32,26,27,41,42,40,44,43,13,14,15,45,46,47,50,48,51,49,52,55,54,53,56/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;;s1s5;s3s6;s2s7;s4s8;s9s16;s10;s11;s12;s13;s14;s17;s23s26;s24;s25;s27;s28;s30;s31;s32;s33;s34s36;s35s37;;;;s15s40;s41s42;s43;d13;d14;d15;;s15;;s13s41;s14s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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:;-.5,-.866,0;-12.5,-9.866,0;-11.634,-10.366,0;-1,1.7321,0;-12.5,-7.866,0;-2.5,-.866,0;-11.634,-12.366,0;-.5,2.5981,0;-13.366,-7.366,0;-3,-1.7321,0;-10.768,-12.866,0;-13.366,-3.366,0;-11,-1.7321,0;-9.5,1.134,0;-1.5,4.3301,0;-10.7679,-20.866,0;-.5,.866,0;-12.5,-8.866,0;-1.5,-.866,0;-11.634,-11.366,0;-1,3.4641,0;-13.366,-6.366,0;-4,-1.7321,0;-10.768,-13.866,0;-13.366,-4.366,0;-10,-1.7321,0;-10.7679,-19.866,0;-13.366,-5.366,0;-5,-1.7321,0;-10.768,-14.866,0;-9,-1.7321,0;-10.7679,-18.866,0;-6,-1.7321,0;-10.768,-15.866,0;-8,-1.7321,0;-10.7679,-17.866,0;-7,-1.7321,0;-10.768,-16.866,0;-10.5,2.134,0;-12.5,-1.866,0;-12.5,.134,0;-9.5,2.134,0;-12.5,-.866,0;-8.5,2.134,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-8.634,.634,0;-12.5,3.134,0;-10.366,.634,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-12.933,-10.116,0;-11.201,-10.116,0;-1.5,1.7321,0;-12.067,-7.616,0;-2.75,-.433,0;-12.067,-12.616,0;0,2.5981,0;-13.799,-7.616,0;-2.75,-2.1651,0;-10.3349,-12.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-11.2679,-20.866,0;-10.2679,-20.866,0;-10.7679,-21.366,0;-.933,.616,0;-.067,1.116,0;-12,-8.866,0;-13,-8.866,0;-1.5,-.366,0;-1.5,-1.366,0;-12.134,-11.366,0;-11.134,-11.366,0;-1.433,3.2141,0;-.567,3.7141,0;-12.866,-6.366,0;-13.866,-6.366,0;-4,-1.2321,0;-4,-2.2321,0;-11.268,-13.866,0;-10.268,-13.866,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-10.2679,-19.866,0;-11.2679,-19.866,0;-12.866,-5.366,0;-13.866,-5.366,0;-5,-1.2321,0;-5,-2.2321,0;-11.268,-14.866,0;-10.268,-14.866,0;-9,-2.2321,0;-9,-1.2321,0;-10.2679,-18.866,0;-11.2679,-18.866,0;-6,-1.2321,0;-6,-2.2321,0;-11.268,-15.866,0;-10.268,-15.866,0;-8,-2.2321,0;-8,-1.2321,0;-10.2679,-17.866,0;-11.2679,-17.866,0;-7,-1.2321,0;-7,-2.2321,0;-11.268,-16.866,0;-10.268,-16.866,0;-10.5,2.634,0;-10.5,1.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-9.5,2.634,0;-13,-.866,0;-8.25,1.701,0;-8.25,2.567,0;-10.366,.134,0;-13.75,2.567,0;

Duplicates ChEBI184356_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184356_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184356_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184356_s0_p0.sdf

Formula	C₄₄H₇₄NO₁₀P
MW	808.04
InChIKey	QLNSBHFWWWPIKO-ADLPPCJZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	130
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	129
Rotat_Bonds	42
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	7.15
logP	11.6464
PSA	181.49
MR	229.823
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-537.31811
PM7_Total_Energy_ev	-9721.44922
PM7_Electronic_Energy_ev	-138001.79623
PM7_Dipole_Debye	2.8786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	688.97
PM7_COSMO_Volue_cubic_ang	1165.88
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	2.7618342818119737
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=CCC
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI	1/C44H74NO10P/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/h6,8,12,14,17-19,21-23,27,29,40-41H,3-5,7,9-11,13,15-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D	1S/C44H74NO10P/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/h6,8,12,14,17-19,21-23,27,29,40-41H,3-5,7,9-11,13,15-16,20,24-26,28,30-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,14-12-,19-17-,21-18-,23-22-,29-27-/t40-,41+/m1/s1
AuxInfo	1/1/N:17,16,28,22,33,9,37,5,39,18,35,1,31,2,25,20,12,7,8,21,11,4,3,24,19,30,6,34,10,38,23,36,29,32,26,27,41,42,40,44,43,13,14,15,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:17,16,28,22,33,9,37,5,39,18,35,1,31,2,25,20,12,7,8,21,11,4,3,24,19,30,6,34,10,38,23,36,29,32,26,27,41,42,40,44,43,13,14,15,45,46,47,50,48,51,49,52,55,54,53,56/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;w5;w6;w7;w8;;;;;;s1s5;s3s6;s2s7;s4s8;s9s16;s10;s11;s12;s13;s14;s17;s23s26;s24;s25;s27;s28;s30;s31;s32;s33;s34s36;s35s37;;;;s15s40;s41s42;s43;d13;d14;d15;;s15;;s13s41;s14s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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:;-.5,-.866,0;-12.5,-9.866,0;-11.634,-10.366,0;-1,1.7321,0;-12.5,-7.866,0;-2.5,-.866,0;-11.634,-12.366,0;-.5,2.5981,0;-13.366,-7.366,0;-3,-1.7321,0;-10.768,-12.866,0;-13.366,-3.366,0;-11,-1.7321,0;-9.5,1.134,0;-1.5,4.3301,0;-10.7679,-20.866,0;-.5,.866,0;-12.5,-8.866,0;-1.5,-.866,0;-11.634,-11.366,0;-1,3.4641,0;-13.366,-6.366,0;-4,-1.7321,0;-10.768,-13.866,0;-13.366,-4.366,0;-10,-1.7321,0;-10.7679,-19.866,0;-13.366,-5.366,0;-5,-1.7321,0;-10.768,-14.866,0;-9,-1.7321,0;-10.7679,-18.866,0;-6,-1.7321,0;-10.768,-15.866,0;-8,-1.7321,0;-10.7679,-17.866,0;-7,-1.7321,0;-10.768,-16.866,0;-10.5,2.134,0;-12.5,-1.866,0;-12.5,.134,0;-9.5,2.134,0;-12.5,-.866,0;-8.5,2.134,0;-14.2321,-2.866,0;-11.5,-2.5981,0;-8.634,.634,0;-12.5,3.134,0;-10.366,.634,0;-13.5,2.134,0;-12.5,-2.866,0;-11.5,-.866,0;-11.5,2.134,0;-12.5,1.134,0;-12.5,2.134,0;.5,0,0;-.25,-1.299,0;-12.933,-10.116,0;-11.201,-10.116,0;-1.5,1.7321,0;-12.067,-7.616,0;-2.75,-.433,0;-12.067,-12.616,0;0,2.5981,0;-13.799,-7.616,0;-2.75,-2.1651,0;-10.3349,-12.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-11.2679,-20.866,0;-10.2679,-20.866,0;-10.7679,-21.366,0;-.933,.616,0;-.067,1.116,0;-12,-8.866,0;-13,-8.866,0;-1.5,-.366,0;-1.5,-1.366,0;-12.134,-11.366,0;-11.134,-11.366,0;-1.433,3.2141,0;-.567,3.7141,0;-12.866,-6.366,0;-13.866,-6.366,0;-4,-1.2321,0;-4,-2.2321,0;-11.268,-13.866,0;-10.268,-13.866,0;-13.866,-4.366,0;-12.866,-4.366,0;-10,-2.2321,0;-10,-1.2321,0;-10.2679,-19.866,0;-11.2679,-19.866,0;-12.866,-5.366,0;-13.866,-5.366,0;-5,-1.2321,0;-5,-2.2321,0;-11.268,-14.866,0;-10.268,-14.866,0;-9,-2.2321,0;-9,-1.2321,0;-10.2679,-18.866,0;-11.2679,-18.866,0;-6,-1.2321,0;-6,-2.2321,0;-11.268,-15.866,0;-10.268,-15.866,0;-8,-2.2321,0;-8,-1.2321,0;-10.2679,-17.866,0;-11.2679,-17.866,0;-7,-1.2321,0;-7,-2.2321,0;-11.268,-16.866,0;-10.268,-16.866,0;-10.5,2.634,0;-10.5,1.634,0;-13,-1.866,0;-12,-1.866,0;-12,.134,0;-13,.134,0;-9.5,2.634,0;-13,-.866,0;-8.25,1.701,0;-8.25,2.567,0;-10.366,.134,0;-13.75,2.567,0;
Duplicates	ChEBI184356_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184356_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184356_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184356_s0_p0.sdf