CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192233_s0_p7 (105886)

Formula C₅₀H₈₃NO₁₀P

MW 889.18

InChIKey HFCFZEWUFRIFQD-HCZCBGEYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 147

Number_Heavy_Atoms 62

Number_Rings 0

Number_Bonds 146

Rotat_Bonds 47

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 9.5

logP 12.3459

PSA 183.11

MR 259.448

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -586.78909

PM7_Total_Energy_ev -10582.4851

PM7_Electronic_Energy_ev -139877.50024

PM7_Dipole_Debye 31.14576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.145

PM7_LUMO_Energy_ev 2.02

PM7_COSMO_Area_square_ang 896.17

PM7_COSMO_Volue_cubic_ang 1263.62

PM7_Electron_Affinity_ev -2.02

PM7_Ionization_Energy_ev 6.145

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -2.0625

PM7_Electronigativity_ev 2.0625

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 0.520992804654011

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(~{Z})-docos-13-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C50H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,29,31,35,37,46-47H,3-4,6,8-10,12,14-16,21-22,24,26-28,30,32-34,36,38-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/fC50H83NO10P/h51H/q-1

InChI_3D 1S/C50H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,29,31,35,37,46-47H,3-4,6,8-10,12,14-16,21-22,24,26-28,30,32-34,36,38-45,51H2,1-2H3,(H,54,55)(H,56,57)/p+1/b7-5-,13-11-,19-17-,20-18-,25-23-,31-29-,37-35-/t46-,47+/m1/s1

AuxInfo 1/1/N:18,19,25,31,11,35,9,39,23,40,7,36,5,32,21,27,3,13,1,14,20,28,2,33,4,37,22,41,6,43,8,45,24,44,10,42,12,38,26,34,29,30,47,48,46,50,49,15,16,17,51,52,53,54,56,55,57,58,61,60,59,62/E:(54,55)(56,57)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15s26;s16;s19;s27;s28;s30;s31;s32;s33;s34;s35;s36s39;s37;s38;s41;s42;s43s44;;;;s17s46;s47s48;s49;d15;d16;d17;;s17;;s15s47;s16s50;s46;s48;d55s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s51;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-5,-1.7321,0;-5,5.1962,0;-5.5,-2.5981,0;-6,5.1962,0;-5,22.6603,0;-5.866,22.1603,0;-7.5,7.7942,0;-5.866,10.1603,0;1,9.6603,0;-4.5,-4.3301,0;-5,30.6603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-4.5,4.3301,0;-5,-3.4641,0;-6.5,6.0622,0;-5,23.6603,0;-5.866,21.1603,0;-7,6.9282,0;-5.866,11.1603,0;-5,29.6603,0;-5,24.6603,0;-5.866,20.1603,0;-5.866,12.1603,0;-5,28.6603,0;-5,25.6603,0;-5.866,19.1603,0;-5.866,13.1603,0;-5,27.6603,0;-5,26.6603,0;-5.866,18.1603,0;-5.866,14.1603,0;-5.866,17.1603,0;-5.866,15.1603,0;-5.866,16.1603,0;0,8.6603,0;-6,8.6603,0;-4,8.6603,0;1,8.6603,0;-5,8.6603,0;2,8.6603,0;-8.5,7.7942,0;-6.7321,9.6603,0;.134,10.1603,0;-2,9.6603,0;1.866,10.1603,0;-2,7.6603,0;-7,8.6603,0;-5,9.6603,0;-1,8.6603,0;-3,8.6603,0;-2,8.6603,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-2.75,-2.1651,0;-4.25,3.0311,0;-5.25,-1.299,0;-4.75,5.6292,0;-6,-2.5981,0;-6.25,4.7631,0;-4.567,22.4103,0;-6.299,22.4103,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-5.5,30.6603,0;-4.5,30.6603,0;-5,31.1603,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-4.067,4.5801,0;-4.933,4.0801,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;-5.5,23.6603,0;-4.5,23.6603,0;-5.366,21.1603,0;-6.366,21.1603,0;-7.433,6.6782,0;-6.567,7.1782,0;-6.366,11.1603,0;-5.366,11.1603,0;-4.5,29.6603,0;-5.5,29.6603,0;-5.5,24.6603,0;-4.5,24.6603,0;-5.366,20.1603,0;-6.366,20.1603,0;-6.366,12.1603,0;-5.366,12.1603,0;-4.5,28.6603,0;-5.5,28.6603,0;-5.5,25.6603,0;-4.5,25.6603,0;-5.366,19.1603,0;-6.366,19.1603,0;-6.366,13.1603,0;-5.366,13.1603,0;-4.5,27.6603,0;-5.5,27.6603,0;-5.5,26.6603,0;-4.5,26.6603,0;-5.366,18.1603,0;-6.366,18.1603,0;-6.366,14.1603,0;-5.366,14.1603,0;-5.366,17.1603,0;-6.366,17.1603,0;-6.366,15.1603,0;-5.366,15.1603,0;-5.366,16.1603,0;-6.366,16.1603,0;0,9.1603,0;0,8.1603,0;-6,8.1603,0;-6,9.1603,0;-4,9.1603,0;-4,8.1603,0;1,8.1603,0;-5,8.1603,0;2,8.1603,0;2,9.1603,0;2.5,8.6603,0;

Duplicates ChEBI192233_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192233_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192233_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192233_s0_p7.sdf

Formula	C₅₀H₈₃NO₁₀P
MW	889.18
InChIKey	HFCFZEWUFRIFQD-HCZCBGEYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	147
Number_Heavy_Atoms	62
Number_Rings	0
Number_Bonds	146
Rotat_Bonds	47
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	9.5
logP	12.3459
PSA	183.11
MR	259.448
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-586.78909
PM7_Total_Energy_ev	-10582.4851
PM7_Electronic_Energy_ev	-139877.50024
PM7_Dipole_Debye	31.14576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.145
PM7_LUMO_Energy_ev	2.02
PM7_COSMO_Area_square_ang	896.17
PM7_COSMO_Volue_cubic_ang	1263.62
PM7_Electron_Affinity_ev	-2.02
PM7_Ionization_Energy_ev	6.145
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-2.0625
PM7_Electronigativity_ev	2.0625
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	0.520992804654011
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(~{Z})-docos-13-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C50H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,29,31,35,37,46-47H,3-4,6,8-10,12,14-16,21-22,24,26-28,30,32-34,36,38-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/fC50H83NO10P/h51H/q-1
InChI_3D	1S/C50H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,29,31,35,37,46-47H,3-4,6,8-10,12,14-16,21-22,24,26-28,30,32-34,36,38-45,51H2,1-2H3,(H,54,55)(H,56,57)/p+1/b7-5-,13-11-,19-17-,20-18-,25-23-,31-29-,37-35-/t46-,47+/m1/s1
AuxInfo	1/1/N:18,19,25,31,11,35,9,39,23,40,7,36,5,32,21,27,3,13,1,14,20,28,2,33,4,37,22,41,6,43,8,45,24,44,10,42,12,38,26,34,29,30,47,48,46,50,49,15,16,17,51,52,53,54,56,55,57,58,61,60,59,62/E:(54,55)(56,57)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15s26;s16;s19;s27;s28;s30;s31;s32;s33;s34;s35;s36s39;s37;s38;s41;s42;s43s44;;;;s17s46;s47s48;s49;d15;d16;d17;;s17;;s15s47;s16s50;s46;s48;d55s57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s51;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-5,-1.7321,0;-5,5.1962,0;-5.5,-2.5981,0;-6,5.1962,0;-5,22.6603,0;-5.866,22.1603,0;-7.5,7.7942,0;-5.866,10.1603,0;1,9.6603,0;-4.5,-4.3301,0;-5,30.6603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-4.5,4.3301,0;-5,-3.4641,0;-6.5,6.0622,0;-5,23.6603,0;-5.866,21.1603,0;-7,6.9282,0;-5.866,11.1603,0;-5,29.6603,0;-5,24.6603,0;-5.866,20.1603,0;-5.866,12.1603,0;-5,28.6603,0;-5,25.6603,0;-5.866,19.1603,0;-5.866,13.1603,0;-5,27.6603,0;-5,26.6603,0;-5.866,18.1603,0;-5.866,14.1603,0;-5.866,17.1603,0;-5.866,15.1603,0;-5.866,16.1603,0;0,8.6603,0;-6,8.6603,0;-4,8.6603,0;1,8.6603,0;-5,8.6603,0;2,8.6603,0;-8.5,7.7942,0;-6.7321,9.6603,0;.134,10.1603,0;-2,9.6603,0;1.866,10.1603,0;-2,7.6603,0;-7,8.6603,0;-5,9.6603,0;-1,8.6603,0;-3,8.6603,0;-2,8.6603,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-2.75,-2.1651,0;-4.25,3.0311,0;-5.25,-1.299,0;-4.75,5.6292,0;-6,-2.5981,0;-6.25,4.7631,0;-4.567,22.4103,0;-6.299,22.4103,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-5.5,30.6603,0;-4.5,30.6603,0;-5,31.1603,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-4.067,4.5801,0;-4.933,4.0801,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;-5.5,23.6603,0;-4.5,23.6603,0;-5.366,21.1603,0;-6.366,21.1603,0;-7.433,6.6782,0;-6.567,7.1782,0;-6.366,11.1603,0;-5.366,11.1603,0;-4.5,29.6603,0;-5.5,29.6603,0;-5.5,24.6603,0;-4.5,24.6603,0;-5.366,20.1603,0;-6.366,20.1603,0;-6.366,12.1603,0;-5.366,12.1603,0;-4.5,28.6603,0;-5.5,28.6603,0;-5.5,25.6603,0;-4.5,25.6603,0;-5.366,19.1603,0;-6.366,19.1603,0;-6.366,13.1603,0;-5.366,13.1603,0;-4.5,27.6603,0;-5.5,27.6603,0;-5.5,26.6603,0;-4.5,26.6603,0;-5.366,18.1603,0;-6.366,18.1603,0;-6.366,14.1603,0;-5.366,14.1603,0;-5.366,17.1603,0;-6.366,17.1603,0;-6.366,15.1603,0;-5.366,15.1603,0;-5.366,16.1603,0;-6.366,16.1603,0;0,9.1603,0;0,8.1603,0;-6,8.1603,0;-6,9.1603,0;-4,9.1603,0;-4,8.1603,0;1,8.1603,0;-5,8.1603,0;2,8.1603,0;2,9.1603,0;2.5,8.6603,0;
Duplicates	ChEBI192233_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192233_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192233_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192233_s0_p7.sdf