CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188137_s0_p0 (102500)

Formula C₄₃H₇₄NO₇P

MW 748.03

InChIKey SBDGZMPEYDBDCB-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 39

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.61

logP 12.7902

PSA 127.12

MR 222.57

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.32051

PM7_Total_Energy_ev -8711.36089

PM7_Electronic_Energy_ev -111850.7363

PM7_Dipole_Debye 6.03536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 728.51

PM7_COSMO_Volue_cubic_ang 1078.82

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.6405510297482837

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCCCC=CCCCCCC)CC=CCC=CCC

Canonical_SMILES CCCCCC/C=CCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22,24,28,30,35,38,42H,3-4,6,8-10,12,15,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22,24,28,30,35,38,42H,3-4,6,8-10,12,15,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,16-14-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1

AuxInfo 1/1/N:16,17,22,28,9,33,7,34,20,30,5,24,3,11,18,12,1,25,2,31,19,4,35,6,37,21,38,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,46,47,48,49,50,51,52/E:(46,47)/F:16,17,22,28,9,33,7,34,20,30,5,24,3,11,18,12,1,25,2,31,19,4,35,6,37,21,38,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,47,46,48,49,50,51,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;w13;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s15;s17;s23s27;s24;s25;s26;s28;s30s33;s31;s32;s35;s36s37;;s39;;;s41s42;s39;d15;;;s14s43;s15s41;s40;s42;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s44;s47;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;7.0981,.2417,0;6.2321,-.2583,0;6.232,-9.2583,0;5.366,-9.7583,0;2.5,-9.5263,0;-2,6.9282,0;7.0981,6.2417,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;7.0981,1.2417,0;6.2321,-1.2583,0;6.232,-8.2583,0;2,-8.6603,0;7.0981,5.2417,0;1.5,-7.7942,0;7.0981,2.2417,0;6.2321,-2.2583,0;6.232,-7.2583,0;7.0981,4.2417,0;7.0981,3.2417,0;6.2321,-3.2583,0;6.232,-6.2583,0;6.2321,-4.2583,0;6.2321,-5.2583,0;8.5981,-12.3564,0;7.732,-12.8564,0;4,-10.3923,0;5,-12.1244,0;4.5,-11.2583,0;9.4641,-11.8564,0;2,-10.3923,0;6.5,-14.7224,0;5.134,-14.3564,0;5.366,-10.7583,0;3.5,-9.5263,0;6.866,-13.3564,0;5.5,-12.9904,0;6,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;7.5311,-.0083,0;5.799,-.0083,0;6.6651,-9.5083,0;4.933,-9.5083,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;6.5981,6.2417,0;7.5981,6.2417,0;7.0981,6.7417,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;6.5981,1.2417,0;7.5981,1.2417,0;6.7321,-1.2583,0;5.7321,-1.2583,0;5.732,-8.2583,0;6.732,-8.2583,0;1.567,-8.9103,0;2.433,-8.4103,0;7.5981,5.2417,0;6.5981,5.2417,0;1.933,-7.5442,0;1.067,-8.0442,0;6.5981,2.2417,0;7.5981,2.2417,0;6.7321,-2.2583,0;5.7321,-2.2583,0;5.732,-7.2583,0;6.732,-7.2583,0;7.5981,4.2417,0;6.5981,4.2417,0;6.5981,3.2417,0;7.5981,3.2417,0;6.7321,-3.2583,0;5.7321,-3.2583,0;5.732,-6.2583,0;6.732,-6.2583,0;6.7321,-4.2583,0;5.7321,-4.2583,0;5.7321,-5.2583,0;6.7321,-5.2583,0;8.3481,-11.9234,0;8.8481,-12.7894,0;7.982,-13.2894,0;7.482,-12.4234,0;3.567,-10.6423,0;4.433,-10.1423,0;5.433,-11.8744,0;4.567,-12.3744,0;4.067,-11.5083,0;9.4641,-11.3564,0;9.8971,-12.1064,0;5.134,-14.8564,0;

Duplicates ChEBI188137_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188137_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188137_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188137_s0_p0.sdf

Formula	C₄₃H₇₄NO₇P
MW	748.03
InChIKey	SBDGZMPEYDBDCB-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	39
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.61
logP	12.7902
PSA	127.12
MR	222.57
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.32051
PM7_Total_Energy_ev	-8711.36089
PM7_Electronic_Energy_ev	-111850.7363
PM7_Dipole_Debye	6.03536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	728.51
PM7_COSMO_Volue_cubic_ang	1078.82
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.6405510297482837
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC=CCCCCCCCCC=CCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22,24,28,30,35,38,42H,3-4,6,8-10,12,15,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,22,24,28,30,35,38,42H,3-4,6,8-10,12,15,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,16-14-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1
AuxInfo	1/1/N:16,17,22,28,9,33,7,34,20,30,5,24,3,11,18,12,1,25,2,31,19,4,35,6,37,21,38,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,46,47,48,49,50,51,52/E:(46,47)/F:16,17,22,28,9,33,7,34,20,30,5,24,3,11,18,12,1,25,2,31,19,4,35,6,37,21,38,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,47,46,48,49,50,51,52/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;w13;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s15;s17;s23s27;s24;s25;s26;s28;s30s33;s31;s32;s35;s36s37;;s39;;;s41s42;s39;d15;;;s14s43;s15s41;s40;s42;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s44;s47;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;7.0981,.2417,0;6.2321,-.2583,0;6.232,-9.2583,0;5.366,-9.7583,0;2.5,-9.5263,0;-2,6.9282,0;7.0981,6.2417,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;7.0981,1.2417,0;6.2321,-1.2583,0;6.232,-8.2583,0;2,-8.6603,0;7.0981,5.2417,0;1.5,-7.7942,0;7.0981,2.2417,0;6.2321,-2.2583,0;6.232,-7.2583,0;7.0981,4.2417,0;7.0981,3.2417,0;6.2321,-3.2583,0;6.232,-6.2583,0;6.2321,-4.2583,0;6.2321,-5.2583,0;8.5981,-12.3564,0;7.732,-12.8564,0;4,-10.3923,0;5,-12.1244,0;4.5,-11.2583,0;9.4641,-11.8564,0;2,-10.3923,0;6.5,-14.7224,0;5.134,-14.3564,0;5.366,-10.7583,0;3.5,-9.5263,0;6.866,-13.3564,0;5.5,-12.9904,0;6,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;7.5311,-.0083,0;5.799,-.0083,0;6.6651,-9.5083,0;4.933,-9.5083,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;6.5981,6.2417,0;7.5981,6.2417,0;7.0981,6.7417,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;6.5981,1.2417,0;7.5981,1.2417,0;6.7321,-1.2583,0;5.7321,-1.2583,0;5.732,-8.2583,0;6.732,-8.2583,0;1.567,-8.9103,0;2.433,-8.4103,0;7.5981,5.2417,0;6.5981,5.2417,0;1.933,-7.5442,0;1.067,-8.0442,0;6.5981,2.2417,0;7.5981,2.2417,0;6.7321,-2.2583,0;5.7321,-2.2583,0;5.732,-7.2583,0;6.732,-7.2583,0;7.5981,4.2417,0;6.5981,4.2417,0;6.5981,3.2417,0;7.5981,3.2417,0;6.7321,-3.2583,0;5.7321,-3.2583,0;5.732,-6.2583,0;6.732,-6.2583,0;6.7321,-4.2583,0;5.7321,-4.2583,0;5.7321,-5.2583,0;6.7321,-5.2583,0;8.3481,-11.9234,0;8.8481,-12.7894,0;7.982,-13.2894,0;7.482,-12.4234,0;3.567,-10.6423,0;4.433,-10.1423,0;5.433,-11.8744,0;4.567,-12.3744,0;4.067,-11.5083,0;9.4641,-11.3564,0;9.8971,-12.1064,0;5.134,-14.8564,0;
Duplicates	ChEBI188137_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188137_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188137_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188137_s0_p0.sdf