CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183164_s0_p7 (98019)

Formula C₄₄H₈₃NO₉P

MW 801.11

InChIKey YFUXUUHUZZVZFB-GGXRSXSGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 140

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 139

Rotat_Bonds 46

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 10.79

logP 11.5987

PSA 166.04

MR 232.776

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -628.1273

PM7_Total_Energy_ev -9552.70098

PM7_Electronic_Energy_ev -109837.11817

PM7_Dipole_Debye 24.56781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.199

PM7_LUMO_Energy_ev 2.44

PM7_COSMO_Area_square_ang 898.04

PM7_COSMO_Volue_cubic_ang 1098.7

PM7_Electron_Affinity_ev -2.44

PM7_Ionization_Energy_ev 6.199

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -1.8795

PM7_Electronigativity_ev 1.8795

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 0.40890383724968166

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

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]

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

InChI 1/C44H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,41-42H,3-10,12,14-16,18,20-40,45H2,1-2H3,(H,47,48)(H,49,50)/p-1/fC44H83NO9P/h45H/q-1

InChI_3D 1S/C44H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,41-42H,3-10,12,14-16,18,20-40,45H2,1-2H3,(H,47,48)(H,49,50)/p+1/b13-11-,19-17-/t41-,42+/m1/s1

AuxInfo 1/1/N:7,8,13,14,18,19,15,22,10,25,3,28,1,30,9,31,2,32,4,11,16,20,23,26,33,29,34,27,35,24,36,21,37,17,38,12,39,41,42,40,44,43,5,6,45,46,47,49,48,50,52,54,53,51,55/E:(47,48)(49,50)/F:m/E:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26s27;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;;;;s6s40;s41s42;s43;d5;d6;;s6;;s5s44;s39s41;s40;s42;d48s50s53s54;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s44;s45;s45;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;14,9.4641,0;2,-5.1962,0;13,-14.5359,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;1.5,-4.3301,0;13,-13.5359,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;1,-3.4641,0;13,-12.5359,0;2.5,2.5981,0;8.5,2.5981,0;13,-11.5359,0;3.5,2.5981,0;7.5,2.5981,0;13,-10.5359,0;4.5,2.5981,0;6.5,2.5981,0;13,-9.5359,0;5.5,2.5981,0;13,-8.5359,0;13,-7.5359,0;13,-6.5359,0;13,-5.5359,0;13,-4.5359,0;13,-3.5359,0;13,-2.5359,0;13,-1.5359,0;13,-.5359,0;13,.4641,0;13,8.4641,0;13,2.4641,0;13,4.4641,0;13,9.4641,0;13,3.4641,0;13,10.4641,0;12,1.7321,0;14.5,8.5981,0;12,6.4641,0;14.5,10.3301,0;14,6.4641,0;12,3.4641,0;13,1.4641,0;13,7.4641,0;13,5.4641,0;13,6.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.5,-14.5359,0;12.5,-14.5359,0;13,-15.0359,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;12.5,-13.5359,0;13.5,-13.5359,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;12.5,-12.5359,0;13.5,-12.5359,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.5,-11.5359,0;13.5,-11.5359,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.5,-10.5359,0;13.5,-10.5359,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.5,-9.5359,0;13.5,-9.5359,0;5.5,2.0981,0;5.5,3.0981,0;12.5,-8.5359,0;13.5,-8.5359,0;12.5,-7.5359,0;13.5,-7.5359,0;12.5,-6.5359,0;13.5,-6.5359,0;12.5,-5.5359,0;13.5,-5.5359,0;12.5,-4.5359,0;13.5,-4.5359,0;12.5,-3.5359,0;13.5,-3.5359,0;12.5,-2.5359,0;13.5,-2.5359,0;12.5,-1.5359,0;13.5,-1.5359,0;12.5,-.5359,0;13.5,-.5359,0;12.5,.4641,0;13.5,.4641,0;13.5,8.4641,0;12.5,8.4641,0;13.5,2.4641,0;12.5,2.4641,0;12.5,4.4641,0;13.5,4.4641,0;12.5,9.4641,0;13.5,3.4641,0;12.5,10.4641,0;13.5,10.4641,0;13,10.9641,0;

Duplicates ChEBI183164_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183164_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183164_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183164_s0_p7.sdf

Formula	C₄₄H₈₃NO₉P
MW	801.11
InChIKey	YFUXUUHUZZVZFB-GGXRSXSGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	140
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	139
Rotat_Bonds	46
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	10.79
logP	11.5987
PSA	166.04
MR	232.776
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-628.1273
PM7_Total_Energy_ev	-9552.70098
PM7_Electronic_Energy_ev	-109837.11817
PM7_Dipole_Debye	24.56781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.199
PM7_LUMO_Energy_ev	2.44
PM7_COSMO_Area_square_ang	898.04
PM7_COSMO_Volue_cubic_ang	1098.7
PM7_Electron_Affinity_ev	-2.44
PM7_Ionization_Energy_ev	6.199
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-1.8795
PM7_Electronigativity_ev	1.8795
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	0.40890383724968166
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-hexadecoxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C44H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,41-42H,3-10,12,14-16,18,20-40,45H2,1-2H3,(H,47,48)(H,49,50)/p-1/fC44H83NO9P/h45H/q-1
InChI_3D	1S/C44H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,41-42H,3-10,12,14-16,18,20-40,45H2,1-2H3,(H,47,48)(H,49,50)/p+1/b13-11-,19-17-/t41-,42+/m1/s1
AuxInfo	1/1/N:7,8,13,14,18,19,15,22,10,25,3,28,1,30,9,31,2,32,4,11,16,20,23,26,33,29,34,27,35,24,36,21,37,17,38,12,39,41,42,40,44,43,5,6,45,46,47,49,48,50,52,54,53,51,55/E:(47,48)(49,50)/F:m/E:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s7;s8;s10;s11;s12;s13s15;s14;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26s27;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;;;;s6s40;s41s42;s43;d5;d6;;s6;;s5s44;s39s41;s40;s42;d48s50s53s54;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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;s44;s45;s45;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.5,2.5981,0;14,9.4641,0;2,-5.1962,0;13,-14.5359,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;10.5,2.5981,0;1.5,-4.3301,0;13,-13.5359,0;.5,-2.5981,0;1.5,2.5981,0;9.5,2.5981,0;1,-3.4641,0;13,-12.5359,0;2.5,2.5981,0;8.5,2.5981,0;13,-11.5359,0;3.5,2.5981,0;7.5,2.5981,0;13,-10.5359,0;4.5,2.5981,0;6.5,2.5981,0;13,-9.5359,0;5.5,2.5981,0;13,-8.5359,0;13,-7.5359,0;13,-6.5359,0;13,-5.5359,0;13,-4.5359,0;13,-3.5359,0;13,-2.5359,0;13,-1.5359,0;13,-.5359,0;13,.4641,0;13,8.4641,0;13,2.4641,0;13,4.4641,0;13,9.4641,0;13,3.4641,0;13,10.4641,0;12,1.7321,0;14.5,8.5981,0;12,6.4641,0;14.5,10.3301,0;14,6.4641,0;12,3.4641,0;13,1.4641,0;13,7.4641,0;13,5.4641,0;13,6.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.5,-14.5359,0;12.5,-14.5359,0;13,-15.0359,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;12.5,-13.5359,0;13.5,-13.5359,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;12.5,-12.5359,0;13.5,-12.5359,0;2.5,2.0981,0;2.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;12.5,-11.5359,0;13.5,-11.5359,0;3.5,2.0981,0;3.5,3.0981,0;7.5,3.0981,0;7.5,2.0981,0;12.5,-10.5359,0;13.5,-10.5359,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;12.5,-9.5359,0;13.5,-9.5359,0;5.5,2.0981,0;5.5,3.0981,0;12.5,-8.5359,0;13.5,-8.5359,0;12.5,-7.5359,0;13.5,-7.5359,0;12.5,-6.5359,0;13.5,-6.5359,0;12.5,-5.5359,0;13.5,-5.5359,0;12.5,-4.5359,0;13.5,-4.5359,0;12.5,-3.5359,0;13.5,-3.5359,0;12.5,-2.5359,0;13.5,-2.5359,0;12.5,-1.5359,0;13.5,-1.5359,0;12.5,-.5359,0;13.5,-.5359,0;12.5,.4641,0;13.5,.4641,0;13.5,8.4641,0;12.5,8.4641,0;13.5,2.4641,0;12.5,2.4641,0;12.5,4.4641,0;13.5,4.4641,0;12.5,9.4641,0;13.5,3.4641,0;12.5,10.4641,0;13.5,10.4641,0;13,10.9641,0;
Duplicates	ChEBI183164_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183164_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183164_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183164_s0_p7.sdf