CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188323_s0_p7 (102669)

Formula C₄₇H₇₇NO₁₀P

MW 847.1

InChIKey NVXGQVRJRSRPBJ-PBKBSIIWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 138

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 137

Rotat_Bonds 44

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 8.02

logP 11.1756

PSA 183.11

MR 245.027

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.45414

PM7_Total_Energy_ev -10132.44736

PM7_Electronic_Energy_ev -135976.9945

PM7_Dipole_Debye 25.92232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.267

PM7_LUMO_Energy_ev 2.26

PM7_COSMO_Area_square_ang 816.78

PM7_COSMO_Volue_cubic_ang 1158.72

PM7_Electron_Affinity_ev -2.26

PM7_Ionization_Energy_ev 6.267

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -2.0035

PM7_Electronigativity_ev 2.0035

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 0.4707414389586021

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(~{Z})-nonadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate

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

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

InChI 1/C47H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/p-1/fC47H77NO10P/h48H/q-1

InChI_3D 1S/C47H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/p+1/b7-5-,13-11-,19-17-,23-22-,24-20-,29-27-,35-33-/t43-,44+/m1/s1

AuxInfo 1/1/N:18,19,25,31,11,35,9,39,23,42,7,41,5,37,21,33,3,28,1,14,20,2,4,13,22,27,6,32,8,36,24,40,10,38,12,34,26,29,30,44,45,43,47,46,15,16,17,48,49,50,51,53,52,54,55,58,57,56,59/E:(51,52)(53,54)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15;s16s26;s19;s27;s28;s29;s31;s32;s33;s34;s35;s36s38;s37;s39s41;;;;s17s43;s44s45;s46;d15;d16;d17;;s17;;s15s44;s16s47;s43;s45;d52s54s57s58;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;s47;s48;s48;s48;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,13.9641,0;9,14.4641,0;9.866,5.9641,0;7.5,4.3301,0;10,-2.5359,0;-4.5,-4.3301,0;9,23.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,12.9641,0;9,15.4641,0;9.866,6.9641,0;6.5,4.3301,0;9,22.4641,0;9.866,11.9641,0;9,16.4641,0;9.866,7.9641,0;9,21.4641,0;9.866,10.9641,0;9,17.4641,0;9.866,8.9641,0;9,20.4641,0;9.866,9.9641,0;9,18.4641,0;9,19.4641,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,-2.5359,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;10.5,-1.6699,0;8,.4641,0;10.5,-3.4019,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.4641,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;10.299,14.2141,0;8.567,14.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,23.4641,0;8.5,23.4641,0;9,23.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.366,12.9641,0;10.366,12.9641,0;9.5,15.4641,0;8.5,15.4641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;8.5,22.4641,0;9.5,22.4641,0;9.366,11.9641,0;10.366,11.9641,0;9.5,16.4641,0;8.5,16.4641,0;10.366,7.9641,0;9.366,7.9641,0;8.5,21.4641,0;9.5,21.4641,0;9.366,10.9641,0;10.366,10.9641,0;9.5,17.4641,0;8.5,17.4641,0;10.366,8.9641,0;9.366,8.9641,0;8.5,20.4641,0;9.5,20.4641,0;9.366,9.9641,0;10.366,9.9641,0;9.5,18.4641,0;8.5,18.4641,0;8.5,19.4641,0;9.5,19.4641,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;8.5,-2.5359,0;9.5,3.4641,0;8.5,-3.5359,0;9.5,-3.5359,0;9,-4.0359,0;

Duplicates ChEBI188323_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188323_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188323_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188323_s0_p7.sdf

Formula	C₄₇H₇₇NO₁₀P
MW	847.1
InChIKey	NVXGQVRJRSRPBJ-PBKBSIIWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	138
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	137
Rotat_Bonds	44
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	8.02
logP	11.1756
PSA	183.11
MR	245.027
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.45414
PM7_Total_Energy_ev	-10132.44736
PM7_Electronic_Energy_ev	-135976.9945
PM7_Dipole_Debye	25.92232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.267
PM7_LUMO_Energy_ev	2.26
PM7_COSMO_Area_square_ang	816.78
PM7_COSMO_Volue_cubic_ang	1158.72
PM7_Electron_Affinity_ev	-2.26
PM7_Ionization_Energy_ev	6.267
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-2.0035
PM7_Electronigativity_ev	2.0035
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	0.4707414389586021
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(~{Z})-nonadec-9-enoyl]oxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C47H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/p-1/fC47H77NO10P/h48H/q-1
InChI_3D	1S/C47H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,21,25-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/p+1/b7-5-,13-11-,19-17-,23-22-,24-20-,29-27-,35-33-/t43-,44+/m1/s1
AuxInfo	1/1/N:18,19,25,31,11,35,9,39,23,42,7,41,5,37,21,33,3,28,1,14,20,2,4,13,22,27,6,32,8,36,24,40,10,38,12,34,26,29,30,44,45,43,47,46,15,16,17,48,49,50,51,53,52,54,55,58,57,56,59/E:(51,52)(53,54)/F:m/E:m/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s18;s12;s13;s14;s15;s16s26;s19;s27;s28;s29;s31;s32;s33;s34;s35;s36s38;s37;s39s41;;;;s17s43;s44s45;s46;d15;d16;d17;;s17;;s15s44;s16s47;s43;s45;d52s54s57s58;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;s47;s48;s48;s48;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,13.9641,0;9,14.4641,0;9.866,5.9641,0;7.5,4.3301,0;10,-2.5359,0;-4.5,-4.3301,0;9,23.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,12.9641,0;9,15.4641,0;9.866,6.9641,0;6.5,4.3301,0;9,22.4641,0;9.866,11.9641,0;9,16.4641,0;9.866,7.9641,0;9,21.4641,0;9.866,10.9641,0;9,17.4641,0;9.866,8.9641,0;9,20.4641,0;9.866,9.9641,0;9,18.4641,0;9,19.4641,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,-2.5359,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;10.5,-1.6699,0;8,.4641,0;10.5,-3.4019,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;9,1.4641,0;9,.4641,0;.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;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;10.299,14.2141,0;8.567,14.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,23.4641,0;8.5,23.4641,0;9,23.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.366,12.9641,0;10.366,12.9641,0;9.5,15.4641,0;8.5,15.4641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;8.5,22.4641,0;9.5,22.4641,0;9.366,11.9641,0;10.366,11.9641,0;9.5,16.4641,0;8.5,16.4641,0;10.366,7.9641,0;9.366,7.9641,0;8.5,21.4641,0;9.5,21.4641,0;9.366,10.9641,0;10.366,10.9641,0;9.5,17.4641,0;8.5,17.4641,0;10.366,8.9641,0;9.366,8.9641,0;8.5,20.4641,0;9.5,20.4641,0;9.366,9.9641,0;10.366,9.9641,0;9.5,18.4641,0;8.5,18.4641,0;8.5,19.4641,0;9.5,19.4641,0;9.5,-1.5359,0;8.5,-1.5359,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;8.5,-2.5359,0;9.5,3.4641,0;8.5,-3.5359,0;9.5,-3.5359,0;9,-4.0359,0;
Duplicates	ChEBI188323_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188323_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188323_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188323_s0_p7.sdf