CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180054_s0_p7 (95977)

Formula C₄₄H₇₅NO₁₀P

MW 809.05

InChIKey LCGRAODNQGUJBK-KHBJPTFFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 133

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 43

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 7.85

logP 10.4533

PSA 183.11

MR 231.554

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -618.87388

PM7_Total_Energy_ev -9738.22574

PM7_Electronic_Energy_ev -135362.8406

PM7_Dipole_Debye 16.78568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.962

PM7_LUMO_Energy_ev 2.373

PM7_COSMO_Area_square_ang 709.27

PM7_COSMO_Volue_cubic_ang 1130.78

PM7_Electron_Affinity_ev -2.373

PM7_Ionization_Energy_ev 5.962

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -1.7945

PM7_Electronigativity_ev 1.7945

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 0.3863503599280144

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-[(~{Z})-hexadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

Canonical_SMILES CCCCCC/C=CCCCCCCCC(=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/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24,26,40-41H,3-10,12,15,19,22-23,25,27-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H75NO10P/h45H/q-1

InChI_3D 1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24,26,40-41H,3-10,12,15,19,22-23,25,27-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b13-11-,16-14-,18-17-,21-20-,26-24-/t40-,41+/m1/s1

AuxInfo 1/1/N:14,15,25,26,33,34,27,36,19,29,7,21,5,9,17,10,3,1,16,2,4,18,22,6,30,8,37,20,39,28,38,35,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23;s24;s25s27;s26;s28s32;s29s34;s30;s31;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;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;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s45;s45;/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;9.5,13.5981,0;10.366,13.0981,0;10.366,5.0981,0;8,3.4641,0;10.5,-3.4019,0;-.5,-6.0622,0;9.5,19.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;9.5,14.5981,0;10.366,12.0981,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;9.5,18.5981,0;-2,-3.4641,0;4,3.4641,0;9.5,15.5981,0;10.366,11.0981,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;9.5,17.5981,0;5,3.4641,0;9.5,16.5981,0;10.366,10.0981,0;10.366,8.0981,0;10.366,9.0981,0;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;9.067,13.3481,0;10.799,13.3481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,19.5981,0;9,19.5981,0;9.5,20.0981,0;-.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;10,14.5981,0;9,14.5981,0;9.866,12.0981,0;10.866,12.0981,0;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;9,18.5981,0;10,18.5981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10,15.5981,0;9,15.5981,0;9.866,11.0981,0;10.866,11.0981,0;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;9,17.5981,0;10,17.5981,0;5,2.9641,0;5,3.9641,0;10,16.5981,0;9,16.5981,0;9.866,10.0981,0;10.866,10.0981,0;10.866,8.0981,0;9.866,8.0981,0;9.866,9.0981,0;10.866,9.0981,0;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 ChEBI180054_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180054_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180054_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180054_s0_p7.sdf

Formula	C₄₄H₇₅NO₁₀P
MW	809.05
InChIKey	LCGRAODNQGUJBK-KHBJPTFFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	133
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	43
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	7.85
logP	10.4533
PSA	183.11
MR	231.554
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-618.87388
PM7_Total_Energy_ev	-9738.22574
PM7_Electronic_Energy_ev	-135362.8406
PM7_Dipole_Debye	16.78568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.962
PM7_LUMO_Energy_ev	2.373
PM7_COSMO_Area_square_ang	709.27
PM7_COSMO_Volue_cubic_ang	1130.78
PM7_Electron_Affinity_ev	-2.373
PM7_Ionization_Energy_ev	5.962
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-1.7945
PM7_Electronigativity_ev	1.7945
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	0.3863503599280144
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-[(~{Z})-hexadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=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/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24,26,40-41H,3-10,12,15,19,22-23,25,27-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/fC44H75NO10P/h45H/q-1
InChI_3D	1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,20-21,24,26,40-41H,3-10,12,15,19,22-23,25,27-39,45H2,1-2H3,(H,48,49)(H,50,51)/p+1/b13-11-,16-14-,18-17-,21-20-,26-24-/t40-,41+/m1/s1
AuxInfo	1/1/N:14,15,25,26,33,34,27,36,19,29,7,21,5,9,17,10,3,1,16,2,4,18,22,6,30,8,37,20,39,28,38,35,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:m/E:m/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23;s24;s25s27;s26;s28s32;s29s34;s30;s31;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;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;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s45;s45;/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;9.5,13.5981,0;10.366,13.0981,0;10.366,5.0981,0;8,3.4641,0;10.5,-3.4019,0;-.5,-6.0622,0;9.5,19.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;9.5,14.5981,0;10.366,12.0981,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;9.5,18.5981,0;-2,-3.4641,0;4,3.4641,0;9.5,15.5981,0;10.366,11.0981,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;9.5,17.5981,0;5,3.4641,0;9.5,16.5981,0;10.366,10.0981,0;10.366,8.0981,0;10.366,9.0981,0;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;9.067,13.3481,0;10.799,13.3481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,19.5981,0;9,19.5981,0;9.5,20.0981,0;-.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;10,14.5981,0;9,14.5981,0;9.866,12.0981,0;10.866,12.0981,0;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;9,18.5981,0;10,18.5981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10,15.5981,0;9,15.5981,0;9.866,11.0981,0;10.866,11.0981,0;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;9,17.5981,0;10,17.5981,0;5,2.9641,0;5,3.9641,0;10,16.5981,0;9,16.5981,0;9.866,10.0981,0;10.866,10.0981,0;10.866,8.0981,0;9.866,8.0981,0;9.866,9.0981,0;10.866,9.0981,0;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	ChEBI180054_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180054_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180054_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180054_s0_p7.sdf