CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184926_s0_p0 (99615)

Formula C₄₅H₇₀NO₈P

MW 784.02

InChIKey DQDAIXPCMNDLGF-SVWNECTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 124

Rotat_Bonds 38

Unbranched_Chain 21

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 8.98

logP 12.0774

PSA 144.19

MR 230.962

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.59778

PM7_Total_Energy_ev -9196.6813

PM7_Electronic_Energy_ev -123913.56975

PM7_Dipole_Debye 2.91677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 701.66

PM7_COSMO_Volue_cubic_ang 1096.26

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.92

PM7_Global_Hardness_ev 4.46

PM7_Global_Softness_ev 0.2242152466367713

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -1.115

PM7_Electrophilicity_ev 2.6719645739910316

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN

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

InChI 1/C45H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,34,43H,3-4,9-10,15-16,20,24-25,30-31,33,35-42,46H2,1-2H3,(H,49,50)/f/h49H

InChI_3D 1S/C45H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,34,43H,3-4,9-10,15-16,20,24-25,30-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t43-/m1/s1

AuxInfo 1/1/N:23,24,33,34,17,18,13,14,29,30,9,10,5,6,26,28,3,8,1,25,2,4,12,27,32,7,16,11,20,31,36,15,39,19,40,35,37,38,41,42,43,44,45,21,22,46,47,48,49,50,51,53,54,52,55/E:(49,50)/F:23,24,33,34,17,18,13,14,29,30,9,10,5,6,26,28,3,8,1,25,2,4,12,27,32,7,16,11,20,31,36,15,39,19,40,35,37,38,41,42,43,44,45,21,22,46,47,48,50,49,51,53,54,52,55/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s7;s6s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18s24;s19;s20;s21;s22s35;s36;s37s39;;s41;;;s43s44;s41;d21;d22;;;s21s43;s22s45;s42;s44;d49s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;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;s46;s46;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;8.134,-10.768,0;1.5,2.5981,0;8.134,-8.768,0;-3,-1.7321,0;7.2679,-11.268,0;2,1.7321,0;9,-8.268,0;-5,-1.7321,0;7.2679,-13.268,0;4,1.7321,0;9,-6.268,0;-5.5,-2.5981,0;6.4019,-13.768,0;4.5,.866,0;9.866,-5.768,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;6.4019,-15.768,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,-9.768,0;-4,-1.7321,0;7.2679,-12.268,0;3,1.7321,0;9,-7.268,0;-5,-3.4641,0;6.4019,-14.768,0;5.5,.866,0;9.866,-4.768,0;9.866,-1.768,0;6.5,.866,0;9.866,-3.768,0;9.866,-2.768,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;8.567,-11.018,0;1.75,3.0311,0;7.701,-8.518,0;-2.75,-2.1651,0;6.8349,-11.018,0;1.75,1.299,0;9.433,-8.518,0;-5.25,-1.299,0;7.701,-13.518,0;4.25,2.1651,0;8.567,-6.018,0;-6,-2.5981,0;5.9689,-13.518,0;4.25,.433,0;10.299,-6.018,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,-15.768,0;5.9019,-15.768,0;6.4019,-16.268,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;7.634,-9.768,0;8.634,-9.768,0;-4,-1.2321,0;-4,-2.2321,0;7.7679,-12.268,0;6.7679,-12.268,0;3,2.2321,0;3,1.2321,0;8.5,-7.268,0;9.5,-7.268,0;-4.567,-3.2141,0;-5.433,-3.7141,0;6.9019,-14.768,0;5.9019,-14.768,0;5.5,1.366,0;5.5,.366,0;9.366,-4.768,0;10.366,-4.768,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;9.366,-3.768,0;10.366,-3.768,0;10.366,-2.768,0;9.366,-2.768,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;

Duplicates ChEBI184926_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184926_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184926_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184926_s0_p0.sdf

Formula	C₄₅H₇₀NO₈P
MW	784.02
InChIKey	DQDAIXPCMNDLGF-SVWNECTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	124
Rotat_Bonds	38
Unbranched_Chain	21
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	8.98
logP	12.0774
PSA	144.19
MR	230.962
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.59778
PM7_Total_Energy_ev	-9196.6813
PM7_Electronic_Energy_ev	-123913.56975
PM7_Dipole_Debye	2.91677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	701.66
PM7_COSMO_Volue_cubic_ang	1096.26
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.92
PM7_Global_Hardness_ev	4.46
PM7_Global_Softness_ev	0.2242152466367713
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-1.115
PM7_Electrophilicity_ev	2.6719645739910316
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C45H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,34,43H,3-4,9-10,15-16,20,24-25,30-31,33,35-42,46H2,1-2H3,(H,49,50)/f/h49H
InChI_3D	1S/C45H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,34,43H,3-4,9-10,15-16,20,24-25,30-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t43-/m1/s1
AuxInfo	1/1/N:23,24,33,34,17,18,13,14,29,30,9,10,5,6,26,28,3,8,1,25,2,4,12,27,32,7,16,11,20,31,36,15,39,19,40,35,37,38,41,42,43,44,45,21,22,46,47,48,49,50,51,53,54,52,55/E:(49,50)/F:23,24,33,34,17,18,13,14,29,30,9,10,5,6,26,28,3,8,1,25,2,4,12,27,32,7,16,11,20,31,36,15,39,19,40,35,37,38,41,42,43,44,45,21,22,46,47,48,50,49,51,53,54,52,55/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s7;s6s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18s24;s19;s20;s21;s22s35;s36;s37s39;;s41;;;s43s44;s41;d21;d22;;;s21s43;s22s45;s42;s44;d49s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;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;s46;s46;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;8.134,-10.768,0;1.5,2.5981,0;8.134,-8.768,0;-3,-1.7321,0;7.2679,-11.268,0;2,1.7321,0;9,-8.268,0;-5,-1.7321,0;7.2679,-13.268,0;4,1.7321,0;9,-6.268,0;-5.5,-2.5981,0;6.4019,-13.768,0;4.5,.866,0;9.866,-5.768,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;6.4019,-15.768,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,-9.768,0;-4,-1.7321,0;7.2679,-12.268,0;3,1.7321,0;9,-7.268,0;-5,-3.4641,0;6.4019,-14.768,0;5.5,.866,0;9.866,-4.768,0;9.866,-1.768,0;6.5,.866,0;9.866,-3.768,0;9.866,-2.768,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;8.567,-11.018,0;1.75,3.0311,0;7.701,-8.518,0;-2.75,-2.1651,0;6.8349,-11.018,0;1.75,1.299,0;9.433,-8.518,0;-5.25,-1.299,0;7.701,-13.518,0;4.25,2.1651,0;8.567,-6.018,0;-6,-2.5981,0;5.9689,-13.518,0;4.25,.433,0;10.299,-6.018,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,-15.768,0;5.9019,-15.768,0;6.4019,-16.268,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;7.634,-9.768,0;8.634,-9.768,0;-4,-1.2321,0;-4,-2.2321,0;7.7679,-12.268,0;6.7679,-12.268,0;3,2.2321,0;3,1.2321,0;8.5,-7.268,0;9.5,-7.268,0;-4.567,-3.2141,0;-5.433,-3.7141,0;6.9019,-14.768,0;5.9019,-14.768,0;5.5,1.366,0;5.5,.366,0;9.366,-4.768,0;10.366,-4.768,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;9.366,-3.768,0;10.366,-3.768,0;10.366,-2.768,0;9.366,-2.768,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;
Duplicates	ChEBI184926_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184926_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184926_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184926_s0_p0.sdf