CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179923_s0_p0 (95837)

Formula C₃₇H₆₈NO₈P

MW 685.92

InChIKey SLZWJFKNMWXPQG-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 -487.43756

PM7_Total_Energy_ev -8191.38471

PM7_Electronic_Energy_ev -95743.33576

PM7_Dipole_Debye 4.71781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev -0.421

PM7_COSMO_Area_square_ang 697.64

PM7_COSMO_Volue_cubic_ang 967.85

PM7_Electron_Affinity_ev 0.421

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 9.247

PM7_Global_Hardness_ev 4.6235

PM7_Global_Softness_ev 0.21628636314480373

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -1.155875

PM7_Electrophilicity_ev 2.751917405645074

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

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

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

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/h5,7,11,13,16-17,35H,3-4,6,8-10,12,14-15,18-34,38H2,1-2H3,(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/h5,7,11,13,16-17,35H,3-4,6,8-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/b7-5-,13-11-,17-16-/t35-/m1/s1

AuxInfo 1/1/N:9,10,13,17,5,21,3,25,11,28,1,30,2,32,12,4,6,14,31,18,22,29,26,27,23,24,19,20,15,16,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:9,10,13,17,5,21,3,25,11,28,1,30,2,32,12,4,6,14,31,18,22,29,26,27,23,24,19,20,15,16,33,34,35,36,37,7,8,38,39,40,42,41,43,45,46,44,47/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s24;s25;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;-.5,2.5981,0;-3,-1.7321,0;1,-8.6603,0;3.866,-8.8923,0;-1.5,4.3301,0;15.1244,-2.3923,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;.5,-7.7942,0;4.732,-8.3923,0;14.2583,-2.8923,0;-2,-3.4641,0;0,-6.9282,0;5.5981,-7.8923,0;13.3923,-3.3923,0;-1.5,-4.3301,0;-.5,-6.0622,0;6.4641,-7.3923,0;12.5263,-3.8923,0;-1,-5.1962,0;7.3301,-6.8923,0;11.6603,-4.3923,0;8.1962,-6.3923,0;10.7942,-4.8923,0;9.0622,-5.8923,0;9.9282,-5.3923,0;7.0981,-11.4904,0;6.232,-11.9904,0;2.5,-9.5263,0;3.5,-11.2583,0;3,-10.3923,0;7.9641,-10.9904,0;.5,-9.5263,0;3,-8.3923,0;5,-13.8564,0;3.634,-13.4904,0;2,-8.6603,0;3.866,-9.8923,0;5.366,-12.4904,0;4,-12.1244,0;4.5,-12.9904,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;14.8744,-1.9593,0;15.3744,-2.8253,0;15.5574,-2.1423,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;.067,-8.0442,0;.933,-7.5442,0;4.482,-7.9593,0;4.982,-8.8253,0;14.5083,-3.3253,0;14.0083,-2.4593,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-.433,-7.1782,0;.433,-6.6782,0;5.3481,-7.4593,0;5.8481,-8.3253,0;13.6423,-3.8253,0;13.1423,-2.9593,0;-1.067,-4.0801,0;-1.933,-4.5801,0;-.933,-6.3122,0;-.067,-5.8122,0;6.2141,-6.9593,0;6.7141,-7.8253,0;12.7763,-4.3253,0;12.2763,-3.4593,0;-.567,-4.9462,0;-1.433,-5.4462,0;7.0801,-6.4593,0;7.5801,-7.3253,0;11.9103,-4.8253,0;11.4103,-3.9593,0;7.9462,-5.9593,0;8.4462,-6.8253,0;11.0442,-5.3253,0;10.5442,-4.4593,0;8.8122,-5.4593,0;9.3122,-6.3253,0;10.1782,-5.8253,0;9.6782,-4.9593,0;6.8481,-11.0574,0;7.3481,-11.9234,0;6.482,-12.4234,0;5.982,-11.5574,0;2.067,-9.7763,0;2.933,-9.2763,0;3.933,-11.0083,0;3.067,-11.5083,0;2.567,-10.6423,0;7.9641,-10.4904,0;8.3971,-11.2404,0;3.634,-13.9904,0;

Duplicates ChEBI179923_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179923_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179923_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179923_s0_p0.sdf

Formula	C₃₇H₆₈NO₈P
MW	685.92
InChIKey	SLZWJFKNMWXPQG-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	-487.43756
PM7_Total_Energy_ev	-8191.38471
PM7_Electronic_Energy_ev	-95743.33576
PM7_Dipole_Debye	4.71781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	-0.421
PM7_COSMO_Area_square_ang	697.64
PM7_COSMO_Volue_cubic_ang	967.85
PM7_Electron_Affinity_ev	0.421
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	9.247
PM7_Global_Hardness_ev	4.6235
PM7_Global_Softness_ev	0.21628636314480373
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-1.155875
PM7_Electrophilicity_ev	2.751917405645074
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC)CC=CCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
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/h5,7,11,13,16-17,35H,3-4,6,8-10,12,14-15,18-34,38H2,1-2H3,(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/h5,7,11,13,16-17,35H,3-4,6,8-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/b7-5-,13-11-,17-16-/t35-/m1/s1
AuxInfo	1/1/N:9,10,13,17,5,21,3,25,11,28,1,30,2,32,12,4,6,14,31,18,22,29,26,27,23,24,19,20,15,16,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:9,10,13,17,5,21,3,25,11,28,1,30,2,32,12,4,6,14,31,18,22,29,26,27,23,24,19,20,15,16,33,34,35,36,37,7,8,38,39,40,42,41,43,45,46,44,47/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5s9;s6;s7;s8;s10;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s24;s25;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;-.5,2.5981,0;-3,-1.7321,0;1,-8.6603,0;3.866,-8.8923,0;-1.5,4.3301,0;15.1244,-2.3923,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;.5,-7.7942,0;4.732,-8.3923,0;14.2583,-2.8923,0;-2,-3.4641,0;0,-6.9282,0;5.5981,-7.8923,0;13.3923,-3.3923,0;-1.5,-4.3301,0;-.5,-6.0622,0;6.4641,-7.3923,0;12.5263,-3.8923,0;-1,-5.1962,0;7.3301,-6.8923,0;11.6603,-4.3923,0;8.1962,-6.3923,0;10.7942,-4.8923,0;9.0622,-5.8923,0;9.9282,-5.3923,0;7.0981,-11.4904,0;6.232,-11.9904,0;2.5,-9.5263,0;3.5,-11.2583,0;3,-10.3923,0;7.9641,-10.9904,0;.5,-9.5263,0;3,-8.3923,0;5,-13.8564,0;3.634,-13.4904,0;2,-8.6603,0;3.866,-9.8923,0;5.366,-12.4904,0;4,-12.1244,0;4.5,-12.9904,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;14.8744,-1.9593,0;15.3744,-2.8253,0;15.5574,-2.1423,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;.067,-8.0442,0;.933,-7.5442,0;4.482,-7.9593,0;4.982,-8.8253,0;14.5083,-3.3253,0;14.0083,-2.4593,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-.433,-7.1782,0;.433,-6.6782,0;5.3481,-7.4593,0;5.8481,-8.3253,0;13.6423,-3.8253,0;13.1423,-2.9593,0;-1.067,-4.0801,0;-1.933,-4.5801,0;-.933,-6.3122,0;-.067,-5.8122,0;6.2141,-6.9593,0;6.7141,-7.8253,0;12.7763,-4.3253,0;12.2763,-3.4593,0;-.567,-4.9462,0;-1.433,-5.4462,0;7.0801,-6.4593,0;7.5801,-7.3253,0;11.9103,-4.8253,0;11.4103,-3.9593,0;7.9462,-5.9593,0;8.4462,-6.8253,0;11.0442,-5.3253,0;10.5442,-4.4593,0;8.8122,-5.4593,0;9.3122,-6.3253,0;10.1782,-5.8253,0;9.6782,-4.9593,0;6.8481,-11.0574,0;7.3481,-11.9234,0;6.482,-12.4234,0;5.982,-11.5574,0;2.067,-9.7763,0;2.933,-9.2763,0;3.933,-11.0083,0;3.067,-11.5083,0;2.567,-10.6423,0;7.9641,-10.4904,0;8.3971,-11.2404,0;3.634,-13.9904,0;
Duplicates	ChEBI179923_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179923_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179923_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179923_s0_p0.sdf