CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184337_s0_p7 (99072)

Formula C₃₇H₆₆NO₈P

MW 683.9

InChIKey RFPZJGWROFRHBT-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 36

Unbranched_Chain 17

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 8.7

logP 8.8835

PSA 145.81

MR 196.607

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -440.87892

PM7_Total_Energy_ev -8162.50234

PM7_Electronic_Energy_ev -98533.35486

PM7_Dipole_Debye 8.87147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev 0.278

PM7_COSMO_Area_square_ang 674.56

PM7_COSMO_Volue_cubic_ang 949.43

PM7_Electron_Affinity_ev -0.278

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 9.442

PM7_Global_Hardness_ev 4.721

PM7_Global_Softness_ev 0.21181952976064394

PM7_Chemical_Potential_ev -4.443

PM7_Electronigativity_ev 4.443

PM7_Back_Donation_Energy_ev -1.18025

PM7_Electrophilicity_ev 2.090685130269011

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetradecanoyloxy-propyl] phosphate

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

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

InChI 1/C37H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,20,22,35H,3-4,6,8-10,12,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/f/h38H

InChI_3D 1S/C37H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,20,22,35H,3-4,6,8-10,12,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/p+1/b7-5-,13-11-,17-16-,22-20-/t35-/m1/s1

AuxInfo 1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,32,13,2,4,15,31,6,29,8,27,17,25,21,22,23,18,19,33,34,35,36,37,9,10,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d9;d10;;;s9s35;s10s37;s34;s36;d41s42s45s46;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;s38;s38;s38;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;9.366,18.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,6.0981,0;6,3.4641,0;9.366,17.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,16.0981,0;9.366,8.0981,0;9.366,15.0981,0;9.366,9.0981,0;9.366,14.0981,0;9.366,10.0981,0;9.366,13.0981,0;9.366,11.0981,0;9.366,12.0981,0;8.5,-3.4019,0;8.5,-2.4019,0;8.5,3.5981,0;8.5,1.5981,0;8.5,2.5981,0;8.5,-4.4019,0;10.232,4.5981,0;7.5,4.3301,0;7.5,-.4019,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;8.5,-1.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.866,18.0981,0;8.866,18.0981,0;9.366,18.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8.866,17.0981,0;9.866,17.0981,0;4,2.9641,0;4,3.9641,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,16.0981,0;9.866,16.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,15.0981,0;9.866,15.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,14.0981,0;9.866,14.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,11.0981,0;8.866,11.0981,0;8.866,12.0981,0;9.866,12.0981,0;8,-3.4019,0;9,-3.4019,0;9,-2.4019,0;8,-2.4019,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;9,2.5981,0;8,-4.4019,0;9,-4.4019,0;8.5,-4.9019,0;

Duplicates ChEBI184337_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184337_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184337_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184337_s0_p7.sdf

Formula	C₃₇H₆₆NO₈P
MW	683.9
InChIKey	RFPZJGWROFRHBT-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	36
Unbranched_Chain	17
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	8.7
logP	8.8835
PSA	145.81
MR	196.607
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-440.87892
PM7_Total_Energy_ev	-8162.50234
PM7_Electronic_Energy_ev	-98533.35486
PM7_Dipole_Debye	8.87147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	0.278
PM7_COSMO_Area_square_ang	674.56
PM7_COSMO_Volue_cubic_ang	949.43
PM7_Electron_Affinity_ev	-0.278
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	9.442
PM7_Global_Hardness_ev	4.721
PM7_Global_Softness_ev	0.21181952976064394
PM7_Chemical_Potential_ev	-4.443
PM7_Electronigativity_ev	4.443
PM7_Back_Donation_Energy_ev	-1.18025
PM7_Electrophilicity_ev	2.090685130269011
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-tetradecanoyloxy-propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C37H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,20,22,35H,3-4,6,8-10,12,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/f/h38H
InChI_3D	1S/C37H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,20,22,35H,3-4,6,8-10,12,14-15,18-19,21,23-34,38H2,1-2H3,(H,41,42)/p+1/b7-5-,13-11-,17-16-,22-20-/t35-/m1/s1
AuxInfo	1/1/N:11,12,16,20,7,24,5,26,14,28,3,30,1,32,13,2,4,15,31,6,29,8,27,17,25,21,22,23,18,19,33,34,35,36,37,9,10,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29;s30s31;;s33;;;s35s36;s33;d9;d10;;;s9s35;s10s37;s34;s36;d41s42s45s46;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;s38;s38;s38;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.366,5.0981,0;7,3.4641,0;-2,-3.4641,0;9.366,18.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.366,6.0981,0;6,3.4641,0;9.366,17.0981,0;4,3.4641,0;9.366,7.0981,0;5,3.4641,0;9.366,16.0981,0;9.366,8.0981,0;9.366,15.0981,0;9.366,9.0981,0;9.366,14.0981,0;9.366,10.0981,0;9.366,13.0981,0;9.366,11.0981,0;9.366,12.0981,0;8.5,-3.4019,0;8.5,-2.4019,0;8.5,3.5981,0;8.5,1.5981,0;8.5,2.5981,0;8.5,-4.4019,0;10.232,4.5981,0;7.5,4.3301,0;7.5,-.4019,0;9.5,-.4019,0;8.5,4.5981,0;7.5,2.5981,0;8.5,-1.4019,0;8.5,.5981,0;8.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;9.866,18.0981,0;8.866,18.0981,0;9.366,18.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;9.866,6.0981,0;8.866,6.0981,0;6,3.9641,0;6,2.9641,0;8.866,17.0981,0;9.866,17.0981,0;4,2.9641,0;4,3.9641,0;9.866,7.0981,0;8.866,7.0981,0;5,3.9641,0;5,2.9641,0;8.866,16.0981,0;9.866,16.0981,0;9.866,8.0981,0;8.866,8.0981,0;8.866,15.0981,0;9.866,15.0981,0;9.866,9.0981,0;8.866,9.0981,0;8.866,14.0981,0;9.866,14.0981,0;9.866,10.0981,0;8.866,10.0981,0;8.866,13.0981,0;9.866,13.0981,0;9.866,11.0981,0;8.866,11.0981,0;8.866,12.0981,0;9.866,12.0981,0;8,-3.4019,0;9,-3.4019,0;9,-2.4019,0;8,-2.4019,0;9,3.5981,0;8,3.5981,0;8,1.5981,0;9,1.5981,0;9,2.5981,0;8,-4.4019,0;9,-4.4019,0;8.5,-4.9019,0;
Duplicates	ChEBI184337_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184337_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184337_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184337_s0_p7.sdf