CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179930_s0_p0 (95850)

Formula C₃₇H₆₈NO₈P

MW 685.92

InChIKey XHZCVJOEDIGJKT-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 19

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 -483.8698

PM7_Total_Energy_ev -8191.17642

PM7_Electronic_Energy_ev -99769.1349

PM7_Dipole_Debye 2.48324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 675.22

PM7_COSMO_Volue_cubic_ang 967.6

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 9.226

PM7_Global_Hardness_ev 4.613

PM7_Global_Softness_ev 0.21677866897897247

PM7_Chemical_Potential_ev -4.989

PM7_Electronigativity_ev 4.989

PM7_Back_Donation_Energy_ev -1.15325

PM7_Electrophilicity_ev 2.6978236505527855

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxy-propyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate

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

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

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

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

AuxInfo 1/1/N:9,10,17,18,23,24,19,28,13,30,5,32,3,11,1,2,12,4,6,14,31,20,25,29,26,27,21,22,15,16,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:9,10,17,18,23,24,19,28,13,30,5,32,3,11,1,2,12,4,6,14,31,20,25,29,26,27,21,22,15,16,33,34,35,36,37,7,8,38,39,40,42,41,43,45,46,44,47/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21s25;s22;s24;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;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;3.5,-9.5263,0;6.366,-9.7583,0;4.5,2.5981,0;15.8923,-4.2583,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;7.232,-9.2583,0;3.5,2.5981,0;15.0263,-4.7583,0;1.5,2.5981,0;1,-5.1962,0;2.5,-7.7942,0;8.0981,-8.7583,0;2.5,2.5981,0;14.1603,-5.2583,0;1.5,-6.0622,0;2,-6.9282,0;8.9641,-8.2583,0;13.2942,-5.7583,0;9.8301,-7.7583,0;12.4282,-6.2583,0;10.6962,-7.2583,0;11.5622,-6.7583,0;9.5981,-12.3564,0;8.732,-12.8564,0;5,-10.3923,0;6,-12.1244,0;5.5,-11.2583,0;10.4641,-11.8564,0;3,-10.3923,0;5.5,-9.2583,0;7.5,-14.7224,0;6.134,-14.3564,0;4.5,-9.5263,0;6.366,-10.7583,0;7.866,-13.3564,0;6.5,-12.9904,0;7,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;15.6423,-3.8253,0;16.1423,-4.6913,0;16.3253,-4.0083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;6.982,-8.8253,0;7.482,-9.6913,0;3.5,3.0981,0;3.5,2.0981,0;15.2763,-5.1913,0;14.7763,-4.3253,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;7.8481,-8.3253,0;8.3481,-9.1913,0;2.5,3.0981,0;2.5,2.0981,0;14.4103,-5.6913,0;13.9103,-4.8253,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;8.7141,-7.8253,0;9.2141,-8.6913,0;13.5442,-6.1913,0;13.0442,-5.3253,0;9.5801,-7.3253,0;10.0801,-8.1913,0;12.6782,-6.6913,0;12.1782,-5.8253,0;10.4462,-6.8253,0;10.9462,-7.6913,0;11.8122,-7.1913,0;11.3122,-6.3253,0;9.3481,-11.9234,0;9.8481,-12.7894,0;8.982,-13.2894,0;8.482,-12.4234,0;4.567,-10.6423,0;5.433,-10.1423,0;6.433,-11.8744,0;5.567,-12.3744,0;5.067,-11.5083,0;10.4641,-11.3564,0;10.8971,-12.1064,0;6.134,-14.8564,0;

Duplicates ChEBI179930_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179930_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179930_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179930_s0_p0.sdf

Formula	C₃₇H₆₈NO₈P
MW	685.92
InChIKey	XHZCVJOEDIGJKT-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	19
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	-483.8698
PM7_Total_Energy_ev	-8191.17642
PM7_Electronic_Energy_ev	-99769.1349
PM7_Dipole_Debye	2.48324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	675.22
PM7_COSMO_Volue_cubic_ang	967.6
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	9.226
PM7_Global_Hardness_ev	4.613
PM7_Global_Softness_ev	0.21677866897897247
PM7_Chemical_Potential_ev	-4.989
PM7_Electronigativity_ev	4.989
PM7_Back_Donation_Energy_ev	-1.15325
PM7_Electrophilicity_ev	2.6978236505527855
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxy-propyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILES	C(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC)CC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI	1/C37H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,18-19,35H,3-10,12,14,17,20-34,38H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C37H68NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-21-12-10-8-6-4-2/h11,13,15-16,18-19,35H,3-10,12,14,17,20-34,38H2,1-2H3,(H,41,42)/b13-11-,16-15-,19-18-/t35-/m1/s1
AuxInfo	1/1/N:9,10,17,18,23,24,19,28,13,30,5,32,3,11,1,2,12,4,6,14,31,20,25,29,26,27,21,22,15,16,33,34,35,36,37,7,8,38,39,40,41,42,43,45,46,44,47/E:(41,42)/F:9,10,17,18,23,24,19,28,13,30,5,32,3,11,1,2,12,4,6,14,31,20,25,29,26,27,21,22,15,16,33,34,35,36,37,7,8,38,39,40,42,41,43,45,46,44,47/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17s19;s18;s20;s21s25;s22;s24;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;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;3.5,-9.5263,0;6.366,-9.7583,0;4.5,2.5981,0;15.8923,-4.2583,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,-8.6603,0;7.232,-9.2583,0;3.5,2.5981,0;15.0263,-4.7583,0;1.5,2.5981,0;1,-5.1962,0;2.5,-7.7942,0;8.0981,-8.7583,0;2.5,2.5981,0;14.1603,-5.2583,0;1.5,-6.0622,0;2,-6.9282,0;8.9641,-8.2583,0;13.2942,-5.7583,0;9.8301,-7.7583,0;12.4282,-6.2583,0;10.6962,-7.2583,0;11.5622,-6.7583,0;9.5981,-12.3564,0;8.732,-12.8564,0;5,-10.3923,0;6,-12.1244,0;5.5,-11.2583,0;10.4641,-11.8564,0;3,-10.3923,0;5.5,-9.2583,0;7.5,-14.7224,0;6.134,-14.3564,0;4.5,-9.5263,0;6.366,-10.7583,0;7.866,-13.3564,0;6.5,-12.9904,0;7,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;15.6423,-3.8253,0;16.1423,-4.6913,0;16.3253,-4.0083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.933,-4.0801,0;.067,-4.5801,0;2.567,-8.9103,0;3.433,-8.4103,0;6.982,-8.8253,0;7.482,-9.6913,0;3.5,3.0981,0;3.5,2.0981,0;15.2763,-5.1913,0;14.7763,-4.3253,0;1.5,2.0981,0;1.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;7.8481,-8.3253,0;8.3481,-9.1913,0;2.5,3.0981,0;2.5,2.0981,0;14.4103,-5.6913,0;13.9103,-4.8253,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;8.7141,-7.8253,0;9.2141,-8.6913,0;13.5442,-6.1913,0;13.0442,-5.3253,0;9.5801,-7.3253,0;10.0801,-8.1913,0;12.6782,-6.6913,0;12.1782,-5.8253,0;10.4462,-6.8253,0;10.9462,-7.6913,0;11.8122,-7.1913,0;11.3122,-6.3253,0;9.3481,-11.9234,0;9.8481,-12.7894,0;8.982,-13.2894,0;8.482,-12.4234,0;4.567,-10.6423,0;5.433,-10.1423,0;6.433,-11.8744,0;5.567,-12.3744,0;5.067,-11.5083,0;10.4641,-11.3564,0;10.8971,-12.1064,0;6.134,-14.8564,0;
Duplicates	ChEBI179930_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179930_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179930_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179930_s0_p0.sdf