CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188045_s0_p7 (102411)

Formula C₄₅H₇₉NO₁₀P

MW 825.09

InChIKey HKVBMGDYFMSDES-BAUPNNEWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 138

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 137

Rotat_Bonds 45

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 9.4

logP 11.0674

PSA 183.11

MR 236.835

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -647.03319

PM7_Total_Energy_ev -9916.10716

PM7_Electronic_Energy_ev -134775.07436

PM7_Dipole_Debye 20.79521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.255

PM7_LUMO_Energy_ev 2.73

PM7_COSMO_Area_square_ang 769.54

PM7_COSMO_Volue_cubic_ang 1161.1

PM7_Electron_Affinity_ev -2.73

PM7_Ionization_Energy_ev 6.255

PM7_Energy_Gap_ev 8.985

PM7_Global_Hardness_ev 4.4925

PM7_Global_Softness_ev 0.22259321090706732

PM7_Chemical_Potential_ev -1.7625

PM7_Electronigativity_ev 1.7625

PM7_Back_Donation_Energy_ev -1.123125

PM7_Electrophilicity_ev 0.3457324707846411

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-heptadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

Canonical_SMILES CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,41-42H,3-10,12,14-16,18,20,23-24,26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC45H79NO10P/h46H/q-1

InChI_3D 1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,41-42H,3-10,12,14-16,18,20,23-24,26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/p+1/b13-11-,19-17-,22-21-,27-25-/t41-,42+/m1/s1

AuxInfo 1/1/N:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,39,3,40,1,14,2,4,16,38,6,36,8,34,18,32,24,30,29,25,26,19,20,42,43,41,45,44,9,10,11,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17;s18;s19;s20;s21s23;s22;s24s26;s25;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;s11s41;s42s43;s44;d9;d10;d11;;s11;;s9s42;s10s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s46;s46;/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;10.366,5.0981,0;8,3.4641,0;10.5,-3.4019,0;-.5,-6.0622,0;10.366,21.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;10.366,20.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,19.0981,0;5,3.4641,0;10.366,8.0981,0;10.366,18.0981,0;10.366,9.0981,0;10.366,17.0981,0;10.366,10.0981,0;10.366,16.0981,0;10.366,11.0981,0;10.366,15.0981,0;10.366,12.0981,0;10.366,14.0981,0;10.366,13.0981,0;9.5,-2.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,-3.4019,0;9.5,2.5981,0;9.5,-4.4019,0;11.232,4.5981,0;8.5,4.3301,0;11,-2.5359,0;8.5,-.4019,0;11,-4.2679,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,-1.4019,0;9.5,.5981,0;9.5,-.4019,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,21.0981,0;9.866,21.0981,0;10.366,21.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.866,20.0981,0;10.866,20.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.866,19.0981,0;10.866,19.0981,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,18.0981,0;10.866,18.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,17.0981,0;10.866,17.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,16.0981,0;10.866,16.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,12.0981,0;9.866,12.0981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,13.0981,0;9.866,13.0981,0;10,-2.4019,0;9,-2.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;9,-3.4019,0;10,2.5981,0;9,-4.4019,0;10,-4.4019,0;9.5,-4.9019,0;

Duplicates ChEBI188045_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188045_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188045_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188045_s0_p7.sdf

Formula	C₄₅H₇₉NO₁₀P
MW	825.09
InChIKey	HKVBMGDYFMSDES-BAUPNNEWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	138
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	137
Rotat_Bonds	45
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	9.4
logP	11.0674
PSA	183.11
MR	236.835
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-647.03319
PM7_Total_Energy_ev	-9916.10716
PM7_Electronic_Energy_ev	-134775.07436
PM7_Dipole_Debye	20.79521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.255
PM7_LUMO_Energy_ev	2.73
PM7_COSMO_Area_square_ang	769.54
PM7_COSMO_Volue_cubic_ang	1161.1
PM7_Electron_Affinity_ev	-2.73
PM7_Ionization_Energy_ev	6.255
PM7_Energy_Gap_ev	8.985
PM7_Global_Hardness_ev	4.4925
PM7_Global_Softness_ev	0.22259321090706732
PM7_Chemical_Potential_ev	-1.7625
PM7_Electronigativity_ev	1.7625
PM7_Back_Donation_Energy_ev	-1.123125
PM7_Electrophilicity_ev	0.3457324707846411
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-heptadecanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,41-42H,3-10,12,14-16,18,20,23-24,26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/p-1/fC45H79NO10P/h46H/q-1
InChI_3D	1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,41-42H,3-10,12,14-16,18,20,23-24,26,28-40,46H2,1-2H3,(H,49,50)(H,51,52)/p+1/b13-11-,19-17-,22-21-,27-25-/t41-,42+/m1/s1
AuxInfo	1/1/N:12,13,21,22,27,28,23,31,17,33,7,35,5,37,15,39,3,40,1,14,2,4,16,38,6,36,8,34,18,32,24,30,29,25,26,19,20,42,43,41,45,44,9,10,11,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s12;s13;s17;s18;s19;s20;s21s23;s22;s24s26;s25;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;s11s41;s42s43;s44;d9;d10;d11;;s11;;s9s42;s10s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;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;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s46;s46;/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;10.366,5.0981,0;8,3.4641,0;10.5,-3.4019,0;-.5,-6.0622,0;10.366,21.0981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;10.366,20.0981,0;-2,-3.4641,0;4,3.4641,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;10.366,19.0981,0;5,3.4641,0;10.366,8.0981,0;10.366,18.0981,0;10.366,9.0981,0;10.366,17.0981,0;10.366,10.0981,0;10.366,16.0981,0;10.366,11.0981,0;10.366,15.0981,0;10.366,12.0981,0;10.366,14.0981,0;10.366,13.0981,0;9.5,-2.4019,0;9.5,3.5981,0;9.5,1.5981,0;9.5,-3.4019,0;9.5,2.5981,0;9.5,-4.4019,0;11.232,4.5981,0;8.5,4.3301,0;11,-2.5359,0;8.5,-.4019,0;11,-4.2679,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;9.5,-1.4019,0;9.5,.5981,0;9.5,-.4019,0;.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;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10.866,21.0981,0;9.866,21.0981,0;10.366,21.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9.866,20.0981,0;10.866,20.0981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9.866,19.0981,0;10.866,19.0981,0;5,2.9641,0;5,3.9641,0;10.866,8.0981,0;9.866,8.0981,0;9.866,18.0981,0;10.866,18.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,17.0981,0;10.866,17.0981,0;10.866,10.0981,0;9.866,10.0981,0;9.866,16.0981,0;10.866,16.0981,0;10.866,11.0981,0;9.866,11.0981,0;9.866,15.0981,0;10.866,15.0981,0;10.866,12.0981,0;9.866,12.0981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,13.0981,0;9.866,13.0981,0;10,-2.4019,0;9,-2.4019,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;9,-3.4019,0;10,2.5981,0;9,-4.4019,0;10,-4.4019,0;9.5,-4.9019,0;
Duplicates	ChEBI188045_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188045_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188045_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188045_s0_p7.sdf