CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179924_s0_p0 (95839)

Formula C₃₇H₆₈NO₈P

MW 685.92

InChIKey AOEZPDXRJPPSMK-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 37

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 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.01

logP 10.5246

PSA 144.19

MR 195.824

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -486.00674

PM7_Total_Energy_ev -8191.35553

PM7_Electronic_Energy_ev -98306.40198

PM7_Dipole_Debye 3.99819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 688.97

PM7_COSMO_Volue_cubic_ang 958.45

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 9.074

PM7_Global_Hardness_ev 4.537

PM7_Global_Softness_ev 0.22040996253030637

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.13425

PM7_Electrophilicity_ev 2.897992506061274

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC

InChI 1/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,20-21,35H,3-10,12,14-15,18-19,22-34,38H2,1-2H3,(H,41,42)/f/h41H

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

AuxInfo 1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,2,1,11,31,3,5,29,13,27,19,25,21,22,15,16,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,2,1,11,31,3,5,29,13,27,19,25,21,22,15,16,33,34,35,36,37,7,8,38,39,40,42,41,43,45,46,44,47/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15s19;s16;s17s20;s18;s22;s24;s25;s26;s27;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;s42;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-3.2679,8.6603,0;-.5,-6.0622,0;7.9904,15.1603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-2.4019,9.1603,0;-1,-5.1962,0;7.1244,14.6603,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-1.5359,9.6603,0;-1.5,-4.3301,0;6.2583,14.1603,0;-.6699,10.1603,0;5.3923,13.6603,0;.1962,10.6603,0;4.5263,13.1603,0;1.0622,11.1603,0;3.6603,12.6603,0;1.9282,11.6603,0;2.7942,12.1603,0;-3.9019,12.7583,0;-4.7679,12.2583,0;-4.5,7.7942,0;-5.5,9.5263,0;-5,8.6603,0;-3.0359,13.2583,0;-5.5,6.0622,0;-3.2679,7.6603,0;-7,12.1244,0;-7.366,10.7583,0;-4,6.9282,0;-4.134,9.1603,0;-5.634,11.7583,0;-6,10.3923,0;-6.5,11.2583,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;8.2404,14.7272,0;7.7404,15.5933,0;8.4234,15.4103,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.433,4.9462,0;-3.567,5.4462,0;-2.1519,8.7272,0;-2.6519,9.5933,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.8744,15.0933,0;7.3744,14.2272,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.2859,9.2272,0;-1.7859,10.0933,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.0083,14.5933,0;6.5083,13.7272,0;-.4199,9.7272,0;-.9199,10.5933,0;5.1423,14.0933,0;5.6423,13.2272,0;.4462,10.2272,0;-.0538,11.0933,0;4.2763,13.5933,0;4.7763,12.7272,0;1.3122,10.7272,0;.8122,11.5933,0;3.4103,13.0933,0;3.9103,12.2272,0;2.1782,11.2272,0;1.6782,12.0933,0;2.5442,12.5933,0;3.0442,11.7272,0;-3.6519,12.3253,0;-4.1519,13.1913,0;-5.0179,12.6913,0;-4.5179,11.8253,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.067,9.7763,0;-5.933,9.2763,0;-5.433,8.4103,0;-2.6029,13.0083,0;-3.0359,13.7583,0;-7.799,11.0083,0;

Duplicates ChEBI179924_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179924_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179924_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179924_s0_p0.sdf

Formula	C₃₇H₆₈NO₈P
MW	685.92
InChIKey	AOEZPDXRJPPSMK-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	37
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	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.01
logP	10.5246
PSA	144.19
MR	195.824
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-486.00674
PM7_Total_Energy_ev	-8191.35553
PM7_Electronic_Energy_ev	-98306.40198
PM7_Dipole_Debye	3.99819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	688.97
PM7_COSMO_Volue_cubic_ang	958.45
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	9.074
PM7_Global_Hardness_ev	4.537
PM7_Global_Softness_ev	0.22040996253030637
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.13425
PM7_Electrophilicity_ev	2.897992506061274
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC
InChI	1/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,20-21,35H,3-10,12,14-15,18-19,22-34,38H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h11,13,16-17,20-21,35H,3-10,12,14-15,18-19,22-34,38H2,1-2H3,(H,41,42)/b13-11-,17-16-,21-20-/t35-/m1/s1
AuxInfo	1/1/N:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,2,1,11,31,3,5,29,13,27,19,25,21,22,15,16,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,2,1,11,31,3,5,29,13,27,19,25,21,22,15,16,33,34,35,36,37,7,8,38,39,40,42,41,43,45,46,44,47/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15s19;s16;s17s20;s18;s22;s24;s25;s26;s27;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;s42;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2,1.7321,0;-3,-1.7321,0;-4.5,6.0622,0;-3.2679,8.6603,0;-.5,-6.0622,0;7.9904,15.1603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-2.5,-2.5981,0;-4,5.1962,0;-2.4019,9.1603,0;-1,-5.1962,0;7.1244,14.6603,0;-3,3.4641,0;-2,-3.4641,0;-3.5,4.3301,0;-1.5359,9.6603,0;-1.5,-4.3301,0;6.2583,14.1603,0;-.6699,10.1603,0;5.3923,13.6603,0;.1962,10.6603,0;4.5263,13.1603,0;1.0622,11.1603,0;3.6603,12.6603,0;1.9282,11.6603,0;2.7942,12.1603,0;-3.9019,12.7583,0;-4.7679,12.2583,0;-4.5,7.7942,0;-5.5,9.5263,0;-5,8.6603,0;-3.0359,13.2583,0;-5.5,6.0622,0;-3.2679,7.6603,0;-7,12.1244,0;-7.366,10.7583,0;-4,6.9282,0;-4.134,9.1603,0;-5.634,11.7583,0;-6,10.3923,0;-6.5,11.2583,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;-2.25,1.299,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;8.2404,14.7272,0;7.7404,15.5933,0;8.4234,15.4103,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-4.433,4.9462,0;-3.567,5.4462,0;-2.1519,8.7272,0;-2.6519,9.5933,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.8744,15.0933,0;7.3744,14.2272,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.2859,9.2272,0;-1.7859,10.0933,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.0083,14.5933,0;6.5083,13.7272,0;-.4199,9.7272,0;-.9199,10.5933,0;5.1423,14.0933,0;5.6423,13.2272,0;.4462,10.2272,0;-.0538,11.0933,0;4.2763,13.5933,0;4.7763,12.7272,0;1.3122,10.7272,0;.8122,11.5933,0;3.4103,13.0933,0;3.9103,12.2272,0;2.1782,11.2272,0;1.6782,12.0933,0;2.5442,12.5933,0;3.0442,11.7272,0;-3.6519,12.3253,0;-4.1519,13.1913,0;-5.0179,12.6913,0;-4.5179,11.8253,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.067,9.7763,0;-5.933,9.2763,0;-5.433,8.4103,0;-2.6029,13.0083,0;-3.0359,13.7583,0;-7.799,11.0083,0;
Duplicates	ChEBI179924_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179924_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179924_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179924_s0_p0.sdf