CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185355_s0_p0 (99989)

Formula C₄₈H₇₄NO₁₀P

MW 856.09

InChIKey RDCLNGIPKAPMCX-YHBHEUKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 42

Unbranched_Chain 21

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 6.51

logP 12.3108

PSA 181.49

MR 247.155

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.17279

PM7_Total_Energy_ev -10210.50728

PM7_Electronic_Energy_ev -146239.55077

PM7_Dipole_Debye 3.06021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 685.17

PM7_COSMO_Volue_cubic_ang 1219.46

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 8.927

PM7_Global_Hardness_ev 4.4635

PM7_Global_Softness_ev 0.2240394309398454

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -1.115875

PM7_Electrophilicity_ev 2.9531858687128936

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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

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

InChI 1/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H

InChI_3D 1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t44-,45+/m1/s1

AuxInfo 1/1/N:25,24,40,34,43,17,42,13,37,30,20,9,16,5,33,26,12,1,8,3,29,4,28,2,7,27,11,6,32,10,15,31,19,14,36,18,41,35,38,39,45,46,44,48,47,21,22,23,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:25,24,40,34,43,17,42,13,37,30,20,9,16,5,33,26,12,1,8,3,29,4,28,2,7,27,11,6,32,10,15,31,19,14,36,18,41,35,38,39,45,46,44,48,47,21,22,23,49,50,51,54,52,55,53,56,59,58,57,60/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s5;s2s6;s3s7;s4s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18;s19;s20;s21;s22s35;s25;s36s38;s37;s40s42;;;;s23s44;s45s46;s47;d21;d22;d23;;s23;;s21s45;s22s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s45;s46;s46;s47;s48;s49;s49;s54;s55;/rC:;-12.866,7.7679,0;-.5,-.866,0;-13.732,8.2679,0;-1,1.7321,0;-12.866,5.7679,0;-2.5,-.866,0;-13.732,10.2679,0;-.5,2.5981,0;-12,5.2679,0;-3,-1.7321,0;-14.5981,10.7679,0;-1.5,4.3301,0;-12,3.2679,0;-5,-1.7321,0;-14.5981,12.7679,0;-1,5.1962,0;-11.134,2.7679,0;-5.5,-2.5981,0;-15.4641,13.2679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-14,1.2679,0;-2,6.9282,0;-15.4641,18.2679,0;-.5,.866,0;-12.866,6.7679,0;-1.5,-.866,0;-13.732,9.2679,0;-1,3.4641,0;-12,4.2679,0;-4,-1.7321,0;-14.5981,11.7679,0;-1.5,6.0622,0;-11.134,1.7679,0;-6.5,-2.5981,0;-15.4641,14.2679,0;-8.5,-2.5981,0;-11.134,.7679,0;-15.4641,17.2679,0;-7.5,-2.5981,0;-15.4641,15.2679,0;-15.4641,16.2679,0;-15,.2679,0;-11,-1.7321,0;-13,-1.7321,0;-15,1.2679,0;-12,-1.7321,0;-15,2.2679,0;-10,-3.4641,0;-10.268,-.7321,0;-13.5,2.134,0;-16,-1.7321,0;-13.5,.4019,0;-15,-2.7321,0;-10,-1.7321,0;-12,-.7321,0;-15,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.5,0,0;-12.433,8.0179,0;-.25,-1.299,0;-14.1651,8.0179,0;-1.5,1.7321,0;-13.299,5.5179,0;-2.75,-.433,0;-13.299,10.5179,0;0,2.5981,0;-11.567,5.5179,0;-2.75,-2.1651,0;-15.0311,10.5179,0;-2,4.3301,0;-12.433,3.0179,0;-5.25,-1.299,0;-14.1651,13.0179,0;-.5,5.1962,0;-10.701,3.0179,0;-5.25,-3.0311,0;-15.8971,13.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.9641,18.2679,0;-15.9641,18.2679,0;-15.4641,18.7679,0;-.933,.616,0;-.067,1.116,0;-13.366,6.7679,0;-12.366,6.7679,0;-1.5,-.366,0;-1.5,-1.366,0;-13.232,9.2679,0;-14.232,9.2679,0;-1.433,3.2141,0;-.567,3.7141,0;-12.5,4.2679,0;-11.5,4.2679,0;-4,-1.2321,0;-4,-2.2321,0;-14.0981,11.7679,0;-15.0981,11.7679,0;-1.933,5.8122,0;-1.067,6.3122,0;-11.634,1.7679,0;-10.634,1.7679,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-14.9641,14.2679,0;-15.9641,14.2679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-15.9641,17.2679,0;-14.9641,17.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-14.9641,15.2679,0;-15.9641,15.2679,0;-15.9641,16.2679,0;-14.9641,16.2679,0;-15.5,.2679,0;-14.5,.2679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-15.5,1.2679,0;-12,-2.2321,0;-14.567,2.5179,0;-15.433,2.5179,0;-13,.4019,0;-15.433,-2.9821,0;

Duplicates ChEBI185355_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185355_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185355_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185355_s0_p0.sdf

Formula	C₄₈H₇₄NO₁₀P
MW	856.09
InChIKey	RDCLNGIPKAPMCX-YHBHEUKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	42
Unbranched_Chain	21
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	6.51
logP	12.3108
PSA	181.49
MR	247.155
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.17279
PM7_Total_Energy_ev	-10210.50728
PM7_Electronic_Energy_ev	-146239.55077
PM7_Dipole_Debye	3.06021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	685.17
PM7_COSMO_Volue_cubic_ang	1219.46
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	8.927
PM7_Global_Hardness_ev	4.4635
PM7_Global_Softness_ev	0.2240394309398454
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-1.115875
PM7_Electrophilicity_ev	2.9531858687128936
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H
InChI_3D	1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,44-45H,3-5,7,9-10,15-16,21,23,26,29,32,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t44-,45+/m1/s1
AuxInfo	1/1/N:25,24,40,34,43,17,42,13,37,30,20,9,16,5,33,26,12,1,8,3,29,4,28,2,7,27,11,6,32,10,15,31,19,14,36,18,41,35,38,39,45,46,44,48,47,21,22,23,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:25,24,40,34,43,17,42,13,37,30,20,9,16,5,33,26,12,1,8,3,29,4,28,2,7,27,11,6,32,10,15,31,19,14,36,18,41,35,38,39,45,46,44,48,47,21,22,23,49,50,51,54,52,55,53,56,59,58,57,60/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s5;s2s6;s3s7;s4s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18;s19;s20;s21;s22s35;s25;s36s38;s37;s40s42;;;;s23s44;s45s46;s47;d21;d22;d23;;s23;;s21s45;s22s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s24;s24;s24;s25;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;s45;s46;s46;s47;s48;s49;s49;s54;s55;/rC:;-12.866,7.7679,0;-.5,-.866,0;-13.732,8.2679,0;-1,1.7321,0;-12.866,5.7679,0;-2.5,-.866,0;-13.732,10.2679,0;-.5,2.5981,0;-12,5.2679,0;-3,-1.7321,0;-14.5981,10.7679,0;-1.5,4.3301,0;-12,3.2679,0;-5,-1.7321,0;-14.5981,12.7679,0;-1,5.1962,0;-11.134,2.7679,0;-5.5,-2.5981,0;-15.4641,13.2679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-14,1.2679,0;-2,6.9282,0;-15.4641,18.2679,0;-.5,.866,0;-12.866,6.7679,0;-1.5,-.866,0;-13.732,9.2679,0;-1,3.4641,0;-12,4.2679,0;-4,-1.7321,0;-14.5981,11.7679,0;-1.5,6.0622,0;-11.134,1.7679,0;-6.5,-2.5981,0;-15.4641,14.2679,0;-8.5,-2.5981,0;-11.134,.7679,0;-15.4641,17.2679,0;-7.5,-2.5981,0;-15.4641,15.2679,0;-15.4641,16.2679,0;-15,.2679,0;-11,-1.7321,0;-13,-1.7321,0;-15,1.2679,0;-12,-1.7321,0;-15,2.2679,0;-10,-3.4641,0;-10.268,-.7321,0;-13.5,2.134,0;-16,-1.7321,0;-13.5,.4019,0;-15,-2.7321,0;-10,-1.7321,0;-12,-.7321,0;-15,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.5,0,0;-12.433,8.0179,0;-.25,-1.299,0;-14.1651,8.0179,0;-1.5,1.7321,0;-13.299,5.5179,0;-2.75,-.433,0;-13.299,10.5179,0;0,2.5981,0;-11.567,5.5179,0;-2.75,-2.1651,0;-15.0311,10.5179,0;-2,4.3301,0;-12.433,3.0179,0;-5.25,-1.299,0;-14.1651,13.0179,0;-.5,5.1962,0;-10.701,3.0179,0;-5.25,-3.0311,0;-15.8971,13.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.9641,18.2679,0;-15.9641,18.2679,0;-15.4641,18.7679,0;-.933,.616,0;-.067,1.116,0;-13.366,6.7679,0;-12.366,6.7679,0;-1.5,-.366,0;-1.5,-1.366,0;-13.232,9.2679,0;-14.232,9.2679,0;-1.433,3.2141,0;-.567,3.7141,0;-12.5,4.2679,0;-11.5,4.2679,0;-4,-1.2321,0;-4,-2.2321,0;-14.0981,11.7679,0;-15.0981,11.7679,0;-1.933,5.8122,0;-1.067,6.3122,0;-11.634,1.7679,0;-10.634,1.7679,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-14.9641,14.2679,0;-15.9641,14.2679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-15.9641,17.2679,0;-14.9641,17.2679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-14.9641,15.2679,0;-15.9641,15.2679,0;-15.9641,16.2679,0;-14.9641,16.2679,0;-15.5,.2679,0;-14.5,.2679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-15.5,1.2679,0;-12,-2.2321,0;-14.567,2.5179,0;-15.433,2.5179,0;-13,.4019,0;-15.433,-2.9821,0;
Duplicates	ChEBI185355_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185355_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185355_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185355_s0_p0.sdf