CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184615_s0_p0 (99315)

Formula C₄₆H₈₆NO₈P

MW 812.16

InChIKey AFYFLMDIXJQARK-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 142

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 141

Rotat_Bonds 46

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 14.06

logP 13.5967

PSA 130.2

MR 239.181

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.93404

PM7_Total_Energy_ev -9540.69747

PM7_Electronic_Energy_ev -135905.67179

PM7_Dipole_Debye 5.04779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 766.78

PM7_COSMO_Volue_cubic_ang 1233.58

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.7934150311706305

OPENEYE_Name [(2~{S})-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCNC)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC

InChI 1/C46H86NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h12,14,18-20,24,44,47H,4-11,13,15-17,21-23,25-43H2,1-3H3,(H,50,51)/f/h50H

InChI_3D 1S/C46H86NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h12,14,18-20,24,44,47H,4-11,13,15-17,21-23,25-43H2,1-3H3,(H,50,51)/b14-12-,20-18-,24-19-/t44-/m0/s1

AuxInfo 1/1/N:9,10,11,19,20,27,28,21,34,13,37,3,31,1,24,12,16,2,6,4,14,22,29,5,35,39,15,41,23,40,30,38,36,32,33,25,26,17,18,42,43,44,45,46,7,8,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:9,10,11,19,20,27,28,21,34,13,37,3,31,1,24,12,16,2,6,4,14,22,29,5,35,39,15,41,23,40,30,38,36,32,33,25,26,17,18,42,43,44,45,46,7,8,47,48,49,51,50,52,54,55,53,56/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25;s26;s28;s29;s30s33;s31s34;s32;s35;s38;s39s40;;s42;;;s44s45;s11s42;d7;d8;;;s7s44;s8s46;s43;s45;d50s51s54s55;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;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;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1.4641,4.4641,0;2.4641,4.4641,0;-5.134,12.6244,0;-2.5359,11.3923,0;2,-5.1962,0;6.4641,-2.4641,0;3.0622,11.1603,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.9641,5.3301,0;2.9641,3.5981,0;-6,12.1244,0;-2.0359,10.5263,0;1.5,-4.3301,0;5.9641,-1.5981,0;.5,-2.5981,0;-1.5,4.3301,0;.4641,6.1962,0;3.4641,2.732,0;-5.5,11.2583,0;-1.5359,9.6603,0;1,-3.4641,0;5.4641,-.7321,0;-2,5.1962,0;-.0359,7.0622,0;3.9641,1.866,0;-5,10.3923,0;-1.0359,8.7942,0;4.9641,.134,0;-2.5,6.0622,0;-.5359,7.9282,0;4.4641,1,0;-4.5,9.5263,0;-3,6.9282,0;-4,8.6603,0;-3.5,7.7942,0;1.5622,12.0263,0;1.0622,12.8923,0;-3.4019,12.6244,0;-1.6699,13.6244,0;-2.5359,13.1244,0;2.0622,11.1603,0;-5.134,13.6244,0;-3.5359,11.3923,0;.9282,15.1244,0;-.4378,15.4904,0;-4.2679,12.1244,0;-2.0359,12.2583,0;.5622,13.7583,0;-.8038,14.1244,0;.0622,14.6244,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.2141,4.0311,0;2.7141,4.8971,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;6.0311,-2.7141,0;6.8971,-2.2141,0;6.7141,-2.8971,0;3.0622,10.6603,0;3.0622,11.6603,0;3.5622,11.1603,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,3.7141,0;-1.433,3.2141,0;1.3971,5.5801,0;.5311,5.0801,0;2.5311,3.3481,0;3.3971,3.8481,0;-6.25,12.5574,0;-6.433,11.8744,0;-2.4689,10.2763,0;-1.6029,10.7763,0;1.933,-4.0801,0;1.067,-4.5801,0;6.3971,-1.3481,0;5.5311,-1.8481,0;.067,-2.8481,0;.933,-2.3481,0;-1.067,4.5801,0;-1.933,4.0801,0;.8971,6.4462,0;.0311,5.9462,0;3.0311,2.482,0;3.8971,2.982,0;-5.933,11.0083,0;-5.067,11.5083,0;-1.9689,9.4103,0;-1.1029,9.9103,0;1.433,-3.2141,0;.567,-3.7141,0;5.8971,-.4821,0;5.0311,-.9821,0;-1.567,5.4462,0;-2.433,4.9462,0;.3971,7.3122,0;-.4689,6.8122,0;3.5311,1.616,0;4.3971,2.116,0;-5.433,10.1423,0;-4.567,10.6423,0;-1.4689,8.5442,0;-.6029,9.0442,0;5.3971,.384,0;4.5311,-.116,0;-2.067,6.3122,0;-2.933,5.8122,0;-.1029,8.1782,0;-.9689,7.6782,0;4.0311,.75,0;4.8971,1.25,0;-4.933,9.2763,0;-4.067,9.7763,0;-2.567,7.1782,0;-3.433,6.6782,0;-4.433,8.4103,0;-3.567,8.9103,0;-3.067,8.0442,0;-3.933,7.5442,0;1.1292,11.7763,0;1.9952,12.2763,0;1.4952,13.1423,0;.6292,12.6423,0;-3.6519,13.0574,0;-3.1519,12.1913,0;-1.4199,13.1913,0;-1.9199,14.0574,0;-2.7859,13.5574,0;1.8122,10.7272,0;-.1878,15.9234,0;

Duplicates ChEBI184615_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184615_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184615_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184615_s0_p0.sdf

Formula	C₄₆H₈₆NO₈P
MW	812.16
InChIKey	AFYFLMDIXJQARK-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	142
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	141
Rotat_Bonds	46
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	14.06
logP	13.5967
PSA	130.2
MR	239.181
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.93404
PM7_Total_Energy_ev	-9540.69747
PM7_Electronic_Energy_ev	-135905.67179
PM7_Dipole_Debye	5.04779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	766.78
PM7_COSMO_Volue_cubic_ang	1233.58
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.7934150311706305
OPENEYE_Name	[(2~{S})-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCNC)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI	1/C46H86NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h12,14,18-20,24,44,47H,4-11,13,15-17,21-23,25-43H2,1-3H3,(H,50,51)/f/h50H
InChI_3D	1S/C46H86NO8P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-24-19-17-15-13-11-9-7-5-2/h12,14,18-20,24,44,47H,4-11,13,15-17,21-23,25-43H2,1-3H3,(H,50,51)/b14-12-,20-18-,24-19-/t44-/m0/s1
AuxInfo	1/1/N:9,10,11,19,20,27,28,21,34,13,37,3,31,1,24,12,16,2,6,4,14,22,29,5,35,39,15,41,23,40,30,38,36,32,33,25,26,17,18,42,43,44,45,46,7,8,47,48,49,50,51,52,54,55,53,56/E:(50,51)/F:9,10,11,19,20,27,28,21,34,13,37,3,31,1,24,12,16,2,6,4,14,22,29,5,35,39,15,41,23,40,30,38,36,32,33,25,26,17,18,42,43,44,45,46,7,8,47,48,49,51,50,52,54,55,53,56/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25;s26;s28;s29;s30s33;s31s34;s32;s35;s38;s39s40;;s42;;;s44s45;s11s42;d7;d8;;;s7s44;s8s46;s43;s45;d50s51s54s55;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;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;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s51;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;1.4641,4.4641,0;2.4641,4.4641,0;-5.134,12.6244,0;-2.5359,11.3923,0;2,-5.1962,0;6.4641,-2.4641,0;3.0622,11.1603,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.9641,5.3301,0;2.9641,3.5981,0;-6,12.1244,0;-2.0359,10.5263,0;1.5,-4.3301,0;5.9641,-1.5981,0;.5,-2.5981,0;-1.5,4.3301,0;.4641,6.1962,0;3.4641,2.732,0;-5.5,11.2583,0;-1.5359,9.6603,0;1,-3.4641,0;5.4641,-.7321,0;-2,5.1962,0;-.0359,7.0622,0;3.9641,1.866,0;-5,10.3923,0;-1.0359,8.7942,0;4.9641,.134,0;-2.5,6.0622,0;-.5359,7.9282,0;4.4641,1,0;-4.5,9.5263,0;-3,6.9282,0;-4,8.6603,0;-3.5,7.7942,0;1.5622,12.0263,0;1.0622,12.8923,0;-3.4019,12.6244,0;-1.6699,13.6244,0;-2.5359,13.1244,0;2.0622,11.1603,0;-5.134,13.6244,0;-3.5359,11.3923,0;.9282,15.1244,0;-.4378,15.4904,0;-4.2679,12.1244,0;-2.0359,12.2583,0;.5622,13.7583,0;-.8038,14.1244,0;.0622,14.6244,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.2141,4.0311,0;2.7141,4.8971,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;6.0311,-2.7141,0;6.8971,-2.2141,0;6.7141,-2.8971,0;3.0622,10.6603,0;3.0622,11.6603,0;3.5622,11.1603,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,3.7141,0;-1.433,3.2141,0;1.3971,5.5801,0;.5311,5.0801,0;2.5311,3.3481,0;3.3971,3.8481,0;-6.25,12.5574,0;-6.433,11.8744,0;-2.4689,10.2763,0;-1.6029,10.7763,0;1.933,-4.0801,0;1.067,-4.5801,0;6.3971,-1.3481,0;5.5311,-1.8481,0;.067,-2.8481,0;.933,-2.3481,0;-1.067,4.5801,0;-1.933,4.0801,0;.8971,6.4462,0;.0311,5.9462,0;3.0311,2.482,0;3.8971,2.982,0;-5.933,11.0083,0;-5.067,11.5083,0;-1.9689,9.4103,0;-1.1029,9.9103,0;1.433,-3.2141,0;.567,-3.7141,0;5.8971,-.4821,0;5.0311,-.9821,0;-1.567,5.4462,0;-2.433,4.9462,0;.3971,7.3122,0;-.4689,6.8122,0;3.5311,1.616,0;4.3971,2.116,0;-5.433,10.1423,0;-4.567,10.6423,0;-1.4689,8.5442,0;-.6029,9.0442,0;5.3971,.384,0;4.5311,-.116,0;-2.067,6.3122,0;-2.933,5.8122,0;-.1029,8.1782,0;-.9689,7.6782,0;4.0311,.75,0;4.8971,1.25,0;-4.933,9.2763,0;-4.067,9.7763,0;-2.567,7.1782,0;-3.433,6.6782,0;-4.433,8.4103,0;-3.567,8.9103,0;-3.067,8.0442,0;-3.933,7.5442,0;1.1292,11.7763,0;1.9952,12.2763,0;1.4952,13.1423,0;.6292,12.6423,0;-3.6519,13.0574,0;-3.1519,12.1913,0;-1.4199,13.1913,0;-1.9199,14.0574,0;-2.7859,13.5574,0;1.8122,10.7272,0;-.1878,15.9234,0;
Duplicates	ChEBI184615_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184615_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184615_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184615_s0_p0.sdf