CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179927_s0_p7 (95845)

Formula C₃₇H₆₈NO₈P

MW 685.92

InChIKey XJYJXGGJVCRAHA-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 115

Rotat_Bonds 37

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 9.35

logP 9.1075

PSA 145.81

MR 197.081

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -467.70281

PM7_Total_Energy_ev -8190.09077

PM7_Electronic_Energy_ev -103644.80693

PM7_Dipole_Debye 6.91338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 611.24

PM7_COSMO_Volue_cubic_ang 973.37

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 9.043

PM7_Global_Hardness_ev 4.5215

PM7_Global_Softness_ev 0.22116554240849276

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -1.130375

PM7_Electrophilicity_ev 2.3496063529802056

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

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

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

InChI 1/C37H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,35H,3-10,12,14,17,20-34,38H2,1-2H3,(H,41,42)/f/h38H

InChI_3D 1S/C37H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,35H,3-10,12,14,17,20-34,38H2,1-2H3,(H,41,42)/p+1/b13-11-,16-15-,19-18-/t35-/m1/s1

AuxInfo 1/1/N:9,10,17,18,23,24,19,28,13,30,5,32,3,11,1,2,12,4,6,14,31,20,29,25,26,27,21,22,15,16,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21;s22s25;s24;s26;s28;s29;s30s31;;s33;;;s35s36;s33;d7;d8;;;s7s35;s8s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s38;s38;s38;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.366,-3.366,0;-10,-1.7321,0;4.5,2.5981,0;-12.366,-14.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-12.366,-13.366,0;1.5,2.5981,0;-5,-1.7321,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-12.366,-12.366,0;-6,-1.7321,0;-12.366,-6.366,0;-7,-1.7321,0;-12.366,-11.366,0;-12.366,-7.366,0;-12.366,-10.366,0;-12.366,-8.366,0;-12.366,-9.366,0;-11.5,5.134,0;-11.5,4.134,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-11.5,6.134,0;-13.232,-2.866,0;-10.5,-2.5981,0;-10.5,2.134,0;-12.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,3.134,0;-11.5,1.134,0;-11.5,2.134,0;.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;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12.866,-14.366,0;-11.866,-14.366,0;-12.366,-14.866,0;-.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;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11.866,-13.366,0;-12.866,-13.366,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11.866,-12.366,0;-12.866,-12.366,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11.866,-11.366,0;-12.866,-11.366,0;-12.866,-7.366,0;-11.866,-7.366,0;-11.866,-10.366,0;-12.866,-10.366,0;-12.866,-8.366,0;-11.866,-8.366,0;-11.866,-9.366,0;-12.866,-9.366,0;-11,5.134,0;-12,5.134,0;-12,4.134,0;-11,4.134,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-11,6.134,0;-12,6.134,0;-11.5,6.634,0;

Duplicates ChEBI179927_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179927_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179927_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179927_s0_p7.sdf

Formula	C₃₇H₆₈NO₈P
MW	685.92
InChIKey	XJYJXGGJVCRAHA-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	115
Rotat_Bonds	37
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	9.35
logP	9.1075
PSA	145.81
MR	197.081
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-467.70281
PM7_Total_Energy_ev	-8190.09077
PM7_Electronic_Energy_ev	-103644.80693
PM7_Dipole_Debye	6.91338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	611.24
PM7_COSMO_Volue_cubic_ang	973.37
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	9.043
PM7_Global_Hardness_ev	4.5215
PM7_Global_Softness_ev	0.22116554240849276
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-1.130375
PM7_Electrophilicity_ev	2.3496063529802056
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-dodecanoyloxy-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C37H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,35H,3-10,12,14,17,20-34,38H2,1-2H3,(H,41,42)/f/h38H
InChI_3D	1S/C37H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,35H,3-10,12,14,17,20-34,38H2,1-2H3,(H,41,42)/p+1/b13-11-,16-15-,19-18-/t35-/m1/s1
AuxInfo	1/1/N:9,10,17,18,23,24,19,28,13,30,5,32,3,11,1,2,12,4,6,14,31,20,29,25,26,27,21,22,15,16,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21;s22s25;s24;s26;s28;s29;s30s31;;s33;;;s35s36;s33;d7;d8;;;s7s35;s8s37;s34;s36;d41s42s45s46;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s38;s38;s38;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-12.366,-3.366,0;-10,-1.7321,0;4.5,2.5981,0;-12.366,-14.366,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-12.366,-4.366,0;-9,-1.7321,0;3.5,2.5981,0;-12.366,-13.366,0;1.5,2.5981,0;-5,-1.7321,0;-12.366,-5.366,0;-8,-1.7321,0;2.5,2.5981,0;-12.366,-12.366,0;-6,-1.7321,0;-12.366,-6.366,0;-7,-1.7321,0;-12.366,-11.366,0;-12.366,-7.366,0;-12.366,-10.366,0;-12.366,-8.366,0;-12.366,-9.366,0;-11.5,5.134,0;-11.5,4.134,0;-11.5,-1.866,0;-11.5,.134,0;-11.5,-.866,0;-11.5,6.134,0;-13.232,-2.866,0;-10.5,-2.5981,0;-10.5,2.134,0;-12.5,2.134,0;-11.5,-2.866,0;-10.5,-.866,0;-11.5,3.134,0;-11.5,1.134,0;-11.5,2.134,0;.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;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12.866,-14.366,0;-11.866,-14.366,0;-12.366,-14.866,0;-.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;-12.866,-4.366,0;-11.866,-4.366,0;-9,-2.2321,0;-9,-1.2321,0;3.5,3.0981,0;3.5,2.0981,0;-11.866,-13.366,0;-12.866,-13.366,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.866,-5.366,0;-11.866,-5.366,0;-8,-2.2321,0;-8,-1.2321,0;2.5,3.0981,0;2.5,2.0981,0;-11.866,-12.366,0;-12.866,-12.366,0;-6,-1.2321,0;-6,-2.2321,0;-12.866,-6.366,0;-11.866,-6.366,0;-7,-2.2321,0;-7,-1.2321,0;-11.866,-11.366,0;-12.866,-11.366,0;-12.866,-7.366,0;-11.866,-7.366,0;-11.866,-10.366,0;-12.866,-10.366,0;-12.866,-8.366,0;-11.866,-8.366,0;-11.866,-9.366,0;-12.866,-9.366,0;-11,5.134,0;-12,5.134,0;-12,4.134,0;-11,4.134,0;-12,-1.866,0;-11,-1.866,0;-11,.134,0;-12,.134,0;-12,-.866,0;-11,6.134,0;-12,6.134,0;-11.5,6.634,0;
Duplicates	ChEBI179927_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179927_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179927_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179927_s0_p7.sdf