CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187628_s0_p0 (102040)

Formula C₄₀H₆₈NO₁₀P

MW 753.95

InChIKey ABIKEVIWOJTKQS-NKLPNJHNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 39

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 5.83

logP 10.31

PSA 181.49

MR 211.069

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -543.78172

PM7_Total_Energy_ev -9149.61403

PM7_Electronic_Energy_ev -120668.5552

PM7_Dipole_Debye 2.95538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 651.31

PM7_COSMO_Volue_cubic_ang 1034.16

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 8.892

PM7_Global_Hardness_ev 4.446

PM7_Global_Softness_ev 0.2249212775528565

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -1.1115

PM7_Electrophilicity_ev 2.883951417004049

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=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)CCCCCCC/C=CCCCC

InChI 1/C40H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,24,26,36-37H,3-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H

InChI_3D 1S/C40H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,24,26,36-37H,3-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/b12-10-,13-11-,17-16-,20-19-,26-24-/t36-,37+/m1/s1

AuxInfo 1/1/N:15,14,26,25,32,29,28,21,20,9,8,10,6,22,18,4,2,16,1,3,30,17,33,5,35,7,34,19,31,27,23,24,37,38,36,40,39,11,12,13,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:15,14,26,25,32,29,28,21,20,9,8,10,6,22,18,4,2,16,1,3,30,17,33,5,35,7,34,19,31,27,23,24,37,38,36,40,39,11,12,13,41,42,43,46,44,47,45,48,51,50,49,52/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s14;s15;s19s24;s20;s21s25;s22;s23;s26s28;s30;s31;s33s34;;;;s13s36;s37s38;s39;d11;d12;d13;;s13;;s11s37;s12s40;s36;s38;d45s47s50s51;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;s40;s41;s41;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-8.5,-11.866,0;-9.366,-11.366,0;-9.366,-3.366,0;-7,-1.7321,0;-5.5,1.134,0;-8.5,-15.866,0;7,3.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-8.5,-12.866,0;-9.366,-10.366,0;-9.366,-4.366,0;-6,-1.7321,0;-8.5,-14.866,0;6,3.4641,0;-5,-1.7321,0;4,3.4641,0;-8.5,-13.866,0;-9.366,-9.366,0;-9.366,-5.366,0;5,3.4641,0;-9.366,-8.366,0;-9.366,-6.366,0;-9.366,-7.366,0;-6.5,2.134,0;-8.5,-1.866,0;-8.5,.134,0;-5.5,2.134,0;-8.5,-.866,0;-4.5,2.134,0;-10.2321,-2.866,0;-7.5,-2.5981,0;-4.634,.634,0;-8.5,3.134,0;-6.366,.634,0;-9.5,2.134,0;-8.5,-2.866,0;-7.5,-.866,0;-7.5,2.134,0;-8.5,1.134,0;-8.5,2.134,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;-8.067,-11.616,0;-9.799,-11.616,0;-9,-15.866,0;-8,-15.866,0;-8.5,-16.366,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-9,-12.866,0;-8,-12.866,0;-8.866,-10.366,0;-9.866,-10.366,0;-9.866,-4.366,0;-8.866,-4.366,0;-6,-2.2321,0;-6,-1.2321,0;-8,-14.866,0;-9,-14.866,0;6,3.9641,0;6,2.9641,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-9,-13.866,0;-8,-13.866,0;-8.866,-9.366,0;-9.866,-9.366,0;-9.866,-5.366,0;-8.866,-5.366,0;5,3.9641,0;5,2.9641,0;-8.866,-8.366,0;-9.866,-8.366,0;-9.866,-6.366,0;-8.866,-6.366,0;-8.866,-7.366,0;-9.866,-7.366,0;-6.5,2.634,0;-6.5,1.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-5.5,2.634,0;-9,-.866,0;-4.25,1.701,0;-4.25,2.567,0;-6.366,.134,0;-9.75,2.567,0;

Duplicates ChEBI187628_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187628_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187628_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187628_s0_p0.sdf

Formula	C₄₀H₆₈NO₁₀P
MW	753.95
InChIKey	ABIKEVIWOJTKQS-NKLPNJHNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	39
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	5.83
logP	10.31
PSA	181.49
MR	211.069
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-543.78172
PM7_Total_Energy_ev	-9149.61403
PM7_Electronic_Energy_ev	-120668.5552
PM7_Dipole_Debye	2.95538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	651.31
PM7_COSMO_Volue_cubic_ang	1034.16
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	8.892
PM7_Global_Hardness_ev	4.446
PM7_Global_Softness_ev	0.2249212775528565
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-1.1115
PM7_Electrophilicity_ev	2.883951417004049
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OCC(C(=O)O)N)CC=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)CCCCCCC/C=CCCCC
InChI	1/C40H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,24,26,36-37H,3-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/f/h44,46H
InChI_3D	1S/C40H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,24,26,36-37H,3-9,14-15,18,21-23,25,27-35,41H2,1-2H3,(H,44,45)(H,46,47)/b12-10-,13-11-,17-16-,20-19-,26-24-/t36-,37+/m1/s1
AuxInfo	1/1/N:15,14,26,25,32,29,28,21,20,9,8,10,6,22,18,4,2,16,1,3,30,17,33,5,35,7,34,19,31,27,23,24,37,38,36,40,39,11,12,13,41,42,43,44,46,45,47,48,51,50,49,52/E:(44,45)(46,47)/F:15,14,26,25,32,29,28,21,20,9,8,10,6,22,18,4,2,16,1,3,30,17,33,5,35,7,34,19,31,27,23,24,37,38,36,40,39,11,12,13,41,42,43,46,44,47,45,48,51,50,49,52/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s14;s15;s19s24;s20;s21s25;s22;s23;s26s28;s30;s31;s33s34;;;;s13s36;s37s38;s39;d11;d12;d13;;s13;;s11s37;s12s40;s36;s38;d45s47s50s51;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;s40;s41;s41;s46;s47;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-8.5,-11.866,0;-9.366,-11.366,0;-9.366,-3.366,0;-7,-1.7321,0;-5.5,1.134,0;-8.5,-15.866,0;7,3.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-8.5,-12.866,0;-9.366,-10.366,0;-9.366,-4.366,0;-6,-1.7321,0;-8.5,-14.866,0;6,3.4641,0;-5,-1.7321,0;4,3.4641,0;-8.5,-13.866,0;-9.366,-9.366,0;-9.366,-5.366,0;5,3.4641,0;-9.366,-8.366,0;-9.366,-6.366,0;-9.366,-7.366,0;-6.5,2.134,0;-8.5,-1.866,0;-8.5,.134,0;-5.5,2.134,0;-8.5,-.866,0;-4.5,2.134,0;-10.2321,-2.866,0;-7.5,-2.5981,0;-4.634,.634,0;-8.5,3.134,0;-6.366,.634,0;-9.5,2.134,0;-8.5,-2.866,0;-7.5,-.866,0;-7.5,2.134,0;-8.5,1.134,0;-8.5,2.134,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;-8.067,-11.616,0;-9.799,-11.616,0;-9,-15.866,0;-8,-15.866,0;-8.5,-16.366,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-9,-12.866,0;-8,-12.866,0;-8.866,-10.366,0;-9.866,-10.366,0;-9.866,-4.366,0;-8.866,-4.366,0;-6,-2.2321,0;-6,-1.2321,0;-8,-14.866,0;-9,-14.866,0;6,3.9641,0;6,2.9641,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-9,-13.866,0;-8,-13.866,0;-8.866,-9.366,0;-9.866,-9.366,0;-9.866,-5.366,0;-8.866,-5.366,0;5,3.9641,0;5,2.9641,0;-8.866,-8.366,0;-9.866,-8.366,0;-9.866,-6.366,0;-8.866,-6.366,0;-8.866,-7.366,0;-9.866,-7.366,0;-6.5,2.634,0;-6.5,1.634,0;-9,-1.866,0;-8,-1.866,0;-8,.134,0;-9,.134,0;-5.5,2.634,0;-9,-.866,0;-4.25,1.701,0;-4.25,2.567,0;-6.366,.134,0;-9.75,2.567,0;
Duplicates	ChEBI187628_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187628_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187628_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187628_s0_p0.sdf