CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190161_s0_p0 (104242)

Formula C₄₃H₇₄NO₇P

MW 748.03

InChIKey VGXSEFHXUNWPHA-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 20

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 -384.46011

PM7_Total_Energy_ev -8711.30761

PM7_Electronic_Energy_ev -120872.33681

PM7_Dipole_Debye 2.02075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 656.37

PM7_COSMO_Volue_cubic_ang 1096.76

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 8.891

PM7_Global_Hardness_ev 4.4455

PM7_Global_Softness_ev 0.22494657518839276

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.111375

PM7_Electrophilicity_ev 2.5822148520976267

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CC=CCC=CCC

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

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

AuxInfo 1/1/N:16,17,22,28,9,33,7,37,20,38,5,35,3,31,18,25,1,12,2,11,19,4,24,6,30,21,34,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,46,47,48,50,51,49,52/E:(46,47)/F:16,17,22,28,9,33,7,37,20,38,5,35,3,31,18,25,1,12,2,11,19,4,24,6,30,21,34,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,47,46,48,50,51,49,52/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;s30;s31;s32s34;s33;s35s37;;s39;;;s41s42;s39;d15;;;s14s41;s15s43;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;.4019,-18.8923,0;-.0981,-19.7583,0;1.4019,-12.8923,0;2.2679,-12.3923,0;2.5,-9.5263,0;-2,6.9282,0;-8.0981,-19.7583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;1.4019,-18.8923,0;-1.0981,-19.7583,0;1.4019,-13.8923,0;2,-8.6603,0;-7.0981,-19.7583,0;1.5,-7.7942,0;1.4019,-17.8923,0;-2.0981,-19.7583,0;1.4019,-14.8923,0;-6.0981,-19.7583,0;1.4019,-16.8923,0;-3.0981,-19.7583,0;1.4019,-15.8923,0;-5.0981,-19.7583,0;-4.0981,-19.7583,0;5.0981,-6.2942,0;5.5981,-7.1603,0;3.134,-10.8923,0;4.866,-9.8923,0;4,-10.3923,0;4.5981,-5.4282,0;2,-10.3923,0;7.4641,-8.3923,0;7.0981,-9.7583,0;2.2679,-11.3923,0;3.5,-9.5263,0;6.0981,-8.0263,0;5.732,-9.3923,0;6.5981,-8.8923,0;.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;.1519,-18.4593,0;.1519,-20.1913,0;.9689,-12.6423,0;2.701,-12.6423,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-8.0981,-19.2583,0;-8.0981,-20.2583,0;-8.5981,-19.7583,0;-.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;1.9019,-18.8923,0;1.4019,-19.3923,0;-1.0981,-19.2583,0;-1.0981,-20.2583,0;1.9019,-13.8923,0;.9019,-13.8923,0;1.567,-8.9103,0;2.433,-8.4103,0;-7.0981,-20.2583,0;-7.0981,-19.2583,0;1.933,-7.5442,0;1.067,-8.0442,0;.9019,-17.8923,0;1.9019,-17.8923,0;-2.0981,-19.2583,0;-2.0981,-20.2583,0;1.9019,-14.8923,0;.9019,-14.8923,0;-6.0981,-20.2583,0;-6.0981,-19.2583,0;.9019,-16.8923,0;1.9019,-16.8923,0;-3.0981,-19.2583,0;-3.0981,-20.2583,0;1.9019,-15.8923,0;.9019,-15.8923,0;-5.0981,-20.2583,0;-5.0981,-19.2583,0;-4.0981,-19.2583,0;-4.0981,-20.2583,0;4.6651,-6.5442,0;5.5311,-6.0442,0;6.0311,-6.9103,0;5.1651,-7.4103,0;3.384,-11.3253,0;2.884,-10.4593,0;4.616,-9.4593,0;5.116,-10.3253,0;4.25,-10.8253,0;4.0981,-5.4282,0;4.8481,-4.9952,0;7.5981,-9.7583,0;

Duplicates ChEBI190161_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190161_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190161_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190161_s0_p0.sdf

Formula	C₄₃H₇₄NO₇P
MW	748.03
InChIKey	VGXSEFHXUNWPHA-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	20
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	-384.46011
PM7_Total_Energy_ev	-8711.30761
PM7_Electronic_Energy_ev	-120872.33681
PM7_Dipole_Debye	2.02075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	656.37
PM7_COSMO_Volue_cubic_ang	1096.76
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	8.891
PM7_Global_Hardness_ev	4.4455
PM7_Global_Softness_ev	0.22494657518839276
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.111375
PM7_Electrophilicity_ev	2.5822148520976267
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CC=CCC=CCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCC/C=COC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=C/CC)CO[P@](=O)(OCCN)O
InChI	1/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(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)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,38-35-/t42-/m1/s1
AuxInfo	1/1/N:16,17,22,28,9,33,7,37,20,38,5,35,3,31,18,25,1,12,2,11,19,4,24,6,30,21,34,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,46,47,48,50,51,49,52/E:(46,47)/F:16,17,22,28,9,33,7,37,20,38,5,35,3,31,18,25,1,12,2,11,19,4,24,6,30,21,34,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,47,46,48,50,51,49,52/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;s30;s31;s32s34;s33;s35s37;;s39;;;s41s42;s39;d15;;;s14s41;s15s43;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;.4019,-18.8923,0;-.0981,-19.7583,0;1.4019,-12.8923,0;2.2679,-12.3923,0;2.5,-9.5263,0;-2,6.9282,0;-8.0981,-19.7583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;1.4019,-18.8923,0;-1.0981,-19.7583,0;1.4019,-13.8923,0;2,-8.6603,0;-7.0981,-19.7583,0;1.5,-7.7942,0;1.4019,-17.8923,0;-2.0981,-19.7583,0;1.4019,-14.8923,0;-6.0981,-19.7583,0;1.4019,-16.8923,0;-3.0981,-19.7583,0;1.4019,-15.8923,0;-5.0981,-19.7583,0;-4.0981,-19.7583,0;5.0981,-6.2942,0;5.5981,-7.1603,0;3.134,-10.8923,0;4.866,-9.8923,0;4,-10.3923,0;4.5981,-5.4282,0;2,-10.3923,0;7.4641,-8.3923,0;7.0981,-9.7583,0;2.2679,-11.3923,0;3.5,-9.5263,0;6.0981,-8.0263,0;5.732,-9.3923,0;6.5981,-8.8923,0;.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;.1519,-18.4593,0;.1519,-20.1913,0;.9689,-12.6423,0;2.701,-12.6423,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-8.0981,-19.2583,0;-8.0981,-20.2583,0;-8.5981,-19.7583,0;-.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;1.9019,-18.8923,0;1.4019,-19.3923,0;-1.0981,-19.2583,0;-1.0981,-20.2583,0;1.9019,-13.8923,0;.9019,-13.8923,0;1.567,-8.9103,0;2.433,-8.4103,0;-7.0981,-20.2583,0;-7.0981,-19.2583,0;1.933,-7.5442,0;1.067,-8.0442,0;.9019,-17.8923,0;1.9019,-17.8923,0;-2.0981,-19.2583,0;-2.0981,-20.2583,0;1.9019,-14.8923,0;.9019,-14.8923,0;-6.0981,-20.2583,0;-6.0981,-19.2583,0;.9019,-16.8923,0;1.9019,-16.8923,0;-3.0981,-19.2583,0;-3.0981,-20.2583,0;1.9019,-15.8923,0;.9019,-15.8923,0;-5.0981,-20.2583,0;-5.0981,-19.2583,0;-4.0981,-19.2583,0;-4.0981,-20.2583,0;4.6651,-6.5442,0;5.5311,-6.0442,0;6.0311,-6.9103,0;5.1651,-7.4103,0;3.384,-11.3253,0;2.884,-10.4593,0;4.616,-9.4593,0;5.116,-10.3253,0;4.25,-10.8253,0;4.0981,-5.4282,0;4.8481,-4.9952,0;7.5981,-9.7583,0;
Duplicates	ChEBI190161_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190161_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190161_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190161_s0_p0.sdf