CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190159_s0_p7 (104240)

Formula C₃₉H₇₀NO₈P

MW 711.96

InChIKey FLYPZXCWTTVHAK-JGQOHXQGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 38

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.28

logP 9.6637

PSA 145.81

MR 206.221

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.98112

PM7_Total_Energy_ev -8462.99067

PM7_Electronic_Energy_ev -111237.93523

PM7_Dipole_Debye 9.21254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev 0.546

PM7_COSMO_Area_square_ang 634.47

PM7_COSMO_Volue_cubic_ang 994.76

PM7_Electron_Affinity_ev -0.546

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 9.128

PM7_Global_Hardness_ev 4.564

PM7_Global_Softness_ev 0.21910604732690622

PM7_Chemical_Potential_ev -4.018

PM7_Electronigativity_ev 4.018

PM7_Back_Donation_Energy_ev -1.141

PM7_Electrophilicity_ev 1.768659509202454

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36,40H2,1-2H3,(H,43,44)/f/h40H

InChI_3D 1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36,40H2,1-2H3,(H,43,44)/p+1/b12-10-,13-11-,17-16-,20-19-/t37-/m1/s1

AuxInfo 1/1/N:12,11,22,21,29,25,23,17,15,7,5,8,3,18,13,1,2,14,4,6,26,16,24,31,30,34,32,33,27,28,19,20,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17s21;s18;s19;s20;s22s23;s24;s26;s27s30;s28;s31s33;;s35;;;s37s38;s35;d9;d10;;;s9s37;s10s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;s40;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.5,-12.5981,0;-11.634,-12.0981,0;-10,-1.7321,0;-11.634,-4.0981,0;-12.5,-16.5981,0;4.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.5,-13.5981,0;-11.634,-11.0981,0;-9,-1.7321,0;-11.634,-5.0981,0;-12.5,-15.5981,0;3.5,2.5981,0;1.5,2.5981,0;-5,-1.7321,0;-12.5,-14.5981,0;-11.634,-10.0981,0;-8,-1.7321,0;-11.634,-6.0981,0;2.5,2.5981,0;-6,-1.7321,0;-11.634,-9.0981,0;-7,-1.7321,0;-11.634,-7.0981,0;-11.634,-8.0981,0;-18.5,-2.5981,0;-17.5,-2.5981,0;-11.5,-2.5981,0;-13.5,-2.5981,0;-12.5,-2.5981,0;-19.5,-2.5981,0;-10.5,-.866,0;-10.7679,-3.5981,0;-15.5,-3.5981,0;-15.5,-1.5981,0;-10.5,-2.5981,0;-12.5,-3.5981,0;-16.5,-2.5981,0;-14.5,-2.5981,0;-15.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-12.933,-12.3481,0;-11.201,-12.3481,0;-12,-16.5981,0;-13,-16.5981,0;-12.5,-17.0981,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12,-13.5981,0;-13,-13.5981,0;-12.134,-11.0981,0;-11.134,-11.0981,0;-9,-1.2321,0;-9,-2.2321,0;-11.134,-5.0981,0;-12.134,-5.0981,0;-13,-15.5981,0;-12,-15.5981,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;-5,-2.2321,0;-5,-1.2321,0;-12,-14.5981,0;-13,-14.5981,0;-12.134,-10.0981,0;-11.134,-10.0981,0;-8,-1.2321,0;-8,-2.2321,0;-11.134,-6.0981,0;-12.134,-6.0981,0;2.5,3.0981,0;2.5,2.0981,0;-6,-2.2321,0;-6,-1.2321,0;-12.134,-9.0981,0;-11.134,-9.0981,0;-7,-1.2321,0;-7,-2.2321,0;-11.134,-7.0981,0;-12.134,-7.0981,0;-12.134,-8.0981,0;-11.134,-8.0981,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-17.5,-2.0981,0;-17.5,-3.0981,0;-11.5,-2.0981,0;-11.5,-3.0981,0;-13.5,-3.0981,0;-13.5,-2.0981,0;-12.5,-2.0981,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-20,-2.5981,0;

Duplicates ChEBI190159_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190159_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190159_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190159_s0_p7.sdf

Formula	C₃₉H₇₀NO₈P
MW	711.96
InChIKey	FLYPZXCWTTVHAK-JGQOHXQGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	38
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.28
logP	9.6637
PSA	145.81
MR	206.221
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.98112
PM7_Total_Energy_ev	-8462.99067
PM7_Electronic_Energy_ev	-111237.93523
PM7_Dipole_Debye	9.21254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	0.546
PM7_COSMO_Area_square_ang	634.47
PM7_COSMO_Volue_cubic_ang	994.76
PM7_Electron_Affinity_ev	-0.546
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	9.128
PM7_Global_Hardness_ev	4.564
PM7_Global_Softness_ev	0.21910604732690622
PM7_Chemical_Potential_ev	-4.018
PM7_Electronigativity_ev	4.018
PM7_Back_Donation_Energy_ev	-1.141
PM7_Electrophilicity_ev	1.768659509202454
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCC=CCCCC)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36,40H2,1-2H3,(H,43,44)/f/h40H
InChI_3D	1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h10-13,16-17,19-20,37H,3-9,14-15,18,21-36,40H2,1-2H3,(H,43,44)/p+1/b12-10-,13-11-,17-16-,20-19-/t37-/m1/s1
AuxInfo	1/1/N:12,11,22,21,29,25,23,17,15,7,5,8,3,18,13,1,2,14,4,6,26,16,24,31,30,34,32,33,27,28,19,20,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(43,44)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17s21;s18;s19;s20;s22s23;s24;s26;s27s30;s28;s31s33;;s35;;;s37s38;s35;d9;d10;;;s9s37;s10s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;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;s40;s40;s40;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.5,-12.5981,0;-11.634,-12.0981,0;-10,-1.7321,0;-11.634,-4.0981,0;-12.5,-16.5981,0;4.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.5,-13.5981,0;-11.634,-11.0981,0;-9,-1.7321,0;-11.634,-5.0981,0;-12.5,-15.5981,0;3.5,2.5981,0;1.5,2.5981,0;-5,-1.7321,0;-12.5,-14.5981,0;-11.634,-10.0981,0;-8,-1.7321,0;-11.634,-6.0981,0;2.5,2.5981,0;-6,-1.7321,0;-11.634,-9.0981,0;-7,-1.7321,0;-11.634,-7.0981,0;-11.634,-8.0981,0;-18.5,-2.5981,0;-17.5,-2.5981,0;-11.5,-2.5981,0;-13.5,-2.5981,0;-12.5,-2.5981,0;-19.5,-2.5981,0;-10.5,-.866,0;-10.7679,-3.5981,0;-15.5,-3.5981,0;-15.5,-1.5981,0;-10.5,-2.5981,0;-12.5,-3.5981,0;-16.5,-2.5981,0;-14.5,-2.5981,0;-15.5,-2.5981,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-12.933,-12.3481,0;-11.201,-12.3481,0;-12,-16.5981,0;-13,-16.5981,0;-12.5,-17.0981,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12,-13.5981,0;-13,-13.5981,0;-12.134,-11.0981,0;-11.134,-11.0981,0;-9,-1.2321,0;-9,-2.2321,0;-11.134,-5.0981,0;-12.134,-5.0981,0;-13,-15.5981,0;-12,-15.5981,0;3.5,3.0981,0;3.5,2.0981,0;1.5,2.0981,0;1.5,3.0981,0;-5,-2.2321,0;-5,-1.2321,0;-12,-14.5981,0;-13,-14.5981,0;-12.134,-10.0981,0;-11.134,-10.0981,0;-8,-1.2321,0;-8,-2.2321,0;-11.134,-6.0981,0;-12.134,-6.0981,0;2.5,3.0981,0;2.5,2.0981,0;-6,-2.2321,0;-6,-1.2321,0;-12.134,-9.0981,0;-11.134,-9.0981,0;-7,-1.2321,0;-7,-2.2321,0;-11.134,-7.0981,0;-12.134,-7.0981,0;-12.134,-8.0981,0;-11.134,-8.0981,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-17.5,-2.0981,0;-17.5,-3.0981,0;-11.5,-2.0981,0;-11.5,-3.0981,0;-13.5,-3.0981,0;-13.5,-2.0981,0;-12.5,-2.0981,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-20,-2.5981,0;
Duplicates	ChEBI190159_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190159_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190159_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190159_s0_p7.sdf