CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187730_s0_p0 (102132)

Formula C₄₈H₇₄NO₁₀P

MW 856.09

InChIKey KOIAYCUGSWJEHX-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 -464.52384

PM7_Total_Energy_ev -10210.40207

PM7_Electronic_Energy_ev -147448.5355

PM7_Dipole_Debye 4.63259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 700.43

PM7_COSMO_Volue_cubic_ang 1205.09

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 9.114

PM7_Global_Hardness_ev 4.557

PM7_Global_Softness_ev 0.21944261575597981

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.13925

PM7_Electrophilicity_ev 2.791522492868115

OPENEYE_Name (2~{S})-2-amino-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

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

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

InChI 1/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,32-35,44-45H,3-4,6,8-10,15-16,21,23,25,30-31,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H

InChI_3D 1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,32-35,44-45H,3-4,6,8-10,15-16,21,23,25,30-31,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t44-,45+/m1/s1

AuxInfo 1/1/N:24,25,34,40,17,43,13,42,30,37,9,20,5,16,27,33,3,12,1,8,26,2,29,4,28,7,6,11,10,32,31,15,14,19,18,36,35,41,38,39,45,46,44,48,47,21,22,23,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:24,25,34,40,17,43,13,42,30,37,9,20,5,16,27,33,3,12,1,8,26,2,29,4,28,7,6,11,10,32,31,15,14,19,18,36,35,41,38,39,45,46,44,48,47,21,22,23,49,50,51,54,52,55,53,56,59,58,57,60/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18;s19;s20;s21s35;s22;s25;s36s39;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;10.866,-5.0359,0;10.866,-7.0359,0;-3,-1.7321,0;2,3.4641,0;10,-4.5359,0;11.7321,-7.5359,0;-5,-1.7321,0;4,3.4641,0;10,-2.5359,0;11.7321,-9.5359,0;-5.5,-2.5981,0;4.5,4.3301,0;9.134,-2.0359,0;12.5981,-10.0359,0;7.5,4.3301,0;9.134,1.9641,0;12,.4641,0;-4.5,-4.3301,0;12.5981,-15.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,-6.0359,0;-4,-1.7321,0;3,3.4641,0;10,-3.5359,0;11.7321,-8.5359,0;-5,-3.4641,0;5.5,4.3301,0;9.134,-1.0359,0;12.5981,-11.0359,0;6.5,4.3301,0;9.134,.9641,0;12.5981,-14.0359,0;9.134,-.0359,0;12.5981,-12.0359,0;12.5981,-13.0359,0;13,1.4641,0;9,3.4641,0;11,3.4641,0;13,.4641,0;10,3.4641,0;13,-.5359,0;8,5.1962,0;8.268,2.4641,0;11.5,-.4019,0;14,3.4641,0;11.5,1.3301,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;13,2.4641,0;12,3.4641,0;13,3.4641,0;.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;11.299,-4.7859,0;10.433,-7.2859,0;-2.75,-2.1651,0;1.75,3.8971,0;9.567,-4.7859,0;12.1651,-7.2859,0;-5.25,-1.299,0;4.25,3.0311,0;10.433,-2.2859,0;11.299,-9.7859,0;-6,-2.5981,0;4.25,4.7631,0;8.701,-2.2859,0;13.0311,-9.7859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,-15.0359,0;13.0981,-15.0359,0;12.5981,-15.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;10.366,-6.0359,0;11.366,-6.0359,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;10.5,-3.5359,0;9.5,-3.5359,0;11.2321,-8.5359,0;12.2321,-8.5359,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.634,-1.0359,0;8.634,-1.0359,0;12.0981,-11.0359,0;13.0981,-11.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;13.0981,-14.0359,0;12.0981,-14.0359,0;9.634,-.0359,0;8.634,-.0359,0;12.0981,-12.0359,0;13.0981,-12.0359,0;13.0981,-13.0359,0;12.0981,-13.0359,0;13.5,1.4641,0;12.5,1.4641,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;13.5,.4641,0;10,3.9641,0;12.567,-.7859,0;13.433,-.7859,0;11,1.3301,0;13.433,4.7141,0;

Duplicates ChEBI187730_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187730_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187730_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187730_s0_p0.sdf

Formula	C₄₈H₇₄NO₁₀P
MW	856.09
InChIKey	KOIAYCUGSWJEHX-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	-464.52384
PM7_Total_Energy_ev	-10210.40207
PM7_Electronic_Energy_ev	-147448.5355
PM7_Dipole_Debye	4.63259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	700.43
PM7_COSMO_Volue_cubic_ang	1205.09
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	9.114
PM7_Global_Hardness_ev	4.557
PM7_Global_Softness_ev	0.21944261575597981
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.13925
PM7_Electrophilicity_ev	2.791522492868115
OPENEYE_Name	(2~{S})-2-amino-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,32-35,44-45H,3-4,6,8-10,15-16,21,23,25,30-31,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H
InChI_3D	1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,32-35,44-45H,3-4,6,8-10,15-16,21,23,25,30-31,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t44-,45+/m1/s1
AuxInfo	1/1/N:24,25,34,40,17,43,13,42,30,37,9,20,5,16,27,33,3,12,1,8,26,2,29,4,28,7,6,11,10,32,31,15,14,19,18,36,35,41,38,39,45,46,44,48,47,21,22,23,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:24,25,34,40,17,43,13,42,30,37,9,20,5,16,27,33,3,12,1,8,26,2,29,4,28,7,6,11,10,32,31,15,14,19,18,36,35,41,38,39,45,46,44,48,47,21,22,23,49,50,51,54,52,55,53,56,59,58,57,60/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s24;s18;s19;s20;s21s35;s22;s25;s36s39;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;10.866,-5.0359,0;10.866,-7.0359,0;-3,-1.7321,0;2,3.4641,0;10,-4.5359,0;11.7321,-7.5359,0;-5,-1.7321,0;4,3.4641,0;10,-2.5359,0;11.7321,-9.5359,0;-5.5,-2.5981,0;4.5,4.3301,0;9.134,-2.0359,0;12.5981,-10.0359,0;7.5,4.3301,0;9.134,1.9641,0;12,.4641,0;-4.5,-4.3301,0;12.5981,-15.0359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;10.866,-6.0359,0;-4,-1.7321,0;3,3.4641,0;10,-3.5359,0;11.7321,-8.5359,0;-5,-3.4641,0;5.5,4.3301,0;9.134,-1.0359,0;12.5981,-11.0359,0;6.5,4.3301,0;9.134,.9641,0;12.5981,-14.0359,0;9.134,-.0359,0;12.5981,-12.0359,0;12.5981,-13.0359,0;13,1.4641,0;9,3.4641,0;11,3.4641,0;13,.4641,0;10,3.4641,0;13,-.5359,0;8,5.1962,0;8.268,2.4641,0;11.5,-.4019,0;14,3.4641,0;11.5,1.3301,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;13,2.4641,0;12,3.4641,0;13,3.4641,0;.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;11.299,-4.7859,0;10.433,-7.2859,0;-2.75,-2.1651,0;1.75,3.8971,0;9.567,-4.7859,0;12.1651,-7.2859,0;-5.25,-1.299,0;4.25,3.0311,0;10.433,-2.2859,0;11.299,-9.7859,0;-6,-2.5981,0;4.25,4.7631,0;8.701,-2.2859,0;13.0311,-9.7859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.0981,-15.0359,0;13.0981,-15.0359,0;12.5981,-15.5359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;10.366,-6.0359,0;11.366,-6.0359,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;10.5,-3.5359,0;9.5,-3.5359,0;11.2321,-8.5359,0;12.2321,-8.5359,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.634,-1.0359,0;8.634,-1.0359,0;12.0981,-11.0359,0;13.0981,-11.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;13.0981,-14.0359,0;12.0981,-14.0359,0;9.634,-.0359,0;8.634,-.0359,0;12.0981,-12.0359,0;13.0981,-12.0359,0;13.0981,-13.0359,0;12.0981,-13.0359,0;13.5,1.4641,0;12.5,1.4641,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;13.5,.4641,0;10,3.9641,0;12.567,-.7859,0;13.433,-.7859,0;11,1.3301,0;13.433,4.7141,0;
Duplicates	ChEBI187730_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187730_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187730_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187730_s0_p0.sdf