CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187825_s0_p7 (102225)

Formula C₄₃H₆₈NO₈P

MW 757.99

InChIKey YRGNAAUEWPZWPK-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 121

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 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.98

logP 10.1041

PSA 145.81

MR 223.079

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.99006

PM7_Total_Energy_ev -8923.90291

PM7_Electronic_Energy_ev -115531.92914

PM7_Dipole_Debye 10.76506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev 0.583

PM7_COSMO_Area_square_ang 697.37

PM7_COSMO_Volue_cubic_ang 1068.47

PM7_Electron_Affinity_ev -0.583

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 9.537

PM7_Global_Hardness_ev 4.7685

PM7_Global_Softness_ev 0.2097095522701059

PM7_Chemical_Potential_ev -4.1855

PM7_Electronigativity_ev 4.1855

PM7_Back_Donation_Energy_ev -1.192125

PM7_Electrophilicity_ev 1.836888985005767

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCC=CCC=CCC=CCC=CCC)CC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C43H68NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,41H,3-4,9-10,15-16,20,24-25,30-40,44H2,1-2H3,(H,47,48)/f/h44H

InChI_3D 1S/C43H68NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,41H,3-4,9-10,15-16,20,24-25,30-40,44H2,1-2H3,(H,47,48)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t41-/m1/s1

AuxInfo 1/1/N:21,22,30,31,15,16,11,12,26,27,7,8,3,4,23,25,1,6,2,24,10,5,9,29,28,14,13,18,17,33,32,37,36,38,34,35,39,40,41,42,43,19,20,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;s1s3;s2s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16s22;s17;s18;s19;s20;s32s34;s33;s35s37;;s39;;;s41s42;s39;d19;d20;;;s19s41;s20s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s44;s44;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-12.866,-14.9641,0;-2.5,-.866,0;-12.866,-12.9641,0;-.5,2.5981,0;-13.732,-15.4641,0;-3,-1.7321,0;-12,-12.4641,0;-1.5,4.3301,0;-13.732,-17.4641,0;-5,-1.7321,0;-12,-10.4641,0;-1,5.1962,0;-14.5981,-17.9641,0;-5.5,-2.5981,0;-11.134,-9.9641,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-2,6.9282,0;-14.5981,-19.9641,0;-.5,.866,0;-1.5,-.866,0;-12.866,-13.9641,0;-1,3.4641,0;-13.732,-16.4641,0;-4,-1.7321,0;-12,-11.4641,0;-1.5,6.0622,0;-14.5981,-18.9641,0;-6.5,-2.5981,0;-11.134,-8.9641,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-7.5,-2.5981,0;-11.134,-7.9641,0;-11.134,-6.9641,0;-18,-3.4641,0;-17,-3.4641,0;-11,-3.4641,0;-13,-3.4641,0;-12,-3.4641,0;-19,-3.4641,0;-10,-1.7321,0;-10.2679,-4.4641,0;-15,-4.4641,0;-15,-2.4641,0;-10,-3.4641,0;-12,-4.4641,0;-16,-3.4641,0;-14,-3.4641,0;-15,-3.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-12.433,-15.2141,0;-2.75,-.433,0;-13.299,-12.7141,0;0,2.5981,0;-14.1651,-15.2141,0;-2.75,-2.1651,0;-11.567,-12.7141,0;-2,4.3301,0;-13.299,-17.7141,0;-5.25,-1.299,0;-12.433,-10.2141,0;-.5,5.1962,0;-15.0311,-17.7141,0;-5.25,-3.0311,0;-10.701,-10.2141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.0981,-19.9641,0;-15.0981,-19.9641,0;-14.5981,-20.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-13.9641,0;-12.366,-13.9641,0;-1.433,3.2141,0;-.567,3.7141,0;-13.232,-16.4641,0;-14.232,-16.4641,0;-4,-1.2321,0;-4,-2.2321,0;-12.5,-11.4641,0;-11.5,-11.4641,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.0981,-18.9641,0;-15.0981,-18.9641,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,-8.9641,0;-10.634,-8.9641,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,-7.9641,0;-10.634,-7.9641,0;-10.634,-6.9641,0;-11.634,-6.9641,0;-18,-3.9641,0;-18,-2.9641,0;-17,-2.9641,0;-17,-3.9641,0;-11,-2.9641,0;-11,-3.9641,0;-13,-3.9641,0;-13,-2.9641,0;-12,-2.9641,0;-19,-3.9641,0;-19,-2.9641,0;-19.5,-3.4641,0;

Duplicates ChEBI187825_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187825_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187825_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187825_s0_p7.sdf

Formula	C₄₃H₆₈NO₈P
MW	757.99
InChIKey	YRGNAAUEWPZWPK-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	121
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	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.98
logP	10.1041
PSA	145.81
MR	223.079
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.99006
PM7_Total_Energy_ev	-8923.90291
PM7_Electronic_Energy_ev	-115531.92914
PM7_Dipole_Debye	10.76506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	0.583
PM7_COSMO_Area_square_ang	697.37
PM7_COSMO_Volue_cubic_ang	1068.47
PM7_Electron_Affinity_ev	-0.583
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	9.537
PM7_Global_Hardness_ev	4.7685
PM7_Global_Softness_ev	0.2097095522701059
PM7_Chemical_Potential_ev	-4.1855
PM7_Electronigativity_ev	4.1855
PM7_Back_Donation_Energy_ev	-1.192125
PM7_Electrophilicity_ev	1.836888985005767
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCC=CCC=CCC=CCC=CCC)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C43H68NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,41H,3-4,9-10,15-16,20,24-25,30-40,44H2,1-2H3,(H,47,48)/f/h44H
InChI_3D	1S/C43H68NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,41H,3-4,9-10,15-16,20,24-25,30-40,44H2,1-2H3,(H,47,48)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t41-/m1/s1
AuxInfo	1/1/N:21,22,30,31,15,16,11,12,26,27,7,8,3,4,23,25,1,6,2,24,10,5,9,29,28,14,13,18,17,33,32,37,36,38,34,35,39,40,41,42,43,19,20,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:m/E:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;s1s3;s2s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16s22;s17;s18;s19;s20;s32s34;s33;s35s37;;s39;;;s41s42;s39;d19;d20;;;s19s41;s20s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s44;s44;s44;/rC:;-.5,-.866,0;-1,1.7321,0;-12.866,-14.9641,0;-2.5,-.866,0;-12.866,-12.9641,0;-.5,2.5981,0;-13.732,-15.4641,0;-3,-1.7321,0;-12,-12.4641,0;-1.5,4.3301,0;-13.732,-17.4641,0;-5,-1.7321,0;-12,-10.4641,0;-1,5.1962,0;-14.5981,-17.9641,0;-5.5,-2.5981,0;-11.134,-9.9641,0;-9.5,-2.5981,0;-11.134,-4.9641,0;-2,6.9282,0;-14.5981,-19.9641,0;-.5,.866,0;-1.5,-.866,0;-12.866,-13.9641,0;-1,3.4641,0;-13.732,-16.4641,0;-4,-1.7321,0;-12,-11.4641,0;-1.5,6.0622,0;-14.5981,-18.9641,0;-6.5,-2.5981,0;-11.134,-8.9641,0;-8.5,-2.5981,0;-11.134,-5.9641,0;-7.5,-2.5981,0;-11.134,-7.9641,0;-11.134,-6.9641,0;-18,-3.4641,0;-17,-3.4641,0;-11,-3.4641,0;-13,-3.4641,0;-12,-3.4641,0;-19,-3.4641,0;-10,-1.7321,0;-10.2679,-4.4641,0;-15,-4.4641,0;-15,-2.4641,0;-10,-3.4641,0;-12,-4.4641,0;-16,-3.4641,0;-14,-3.4641,0;-15,-3.4641,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-12.433,-15.2141,0;-2.75,-.433,0;-13.299,-12.7141,0;0,2.5981,0;-14.1651,-15.2141,0;-2.75,-2.1651,0;-11.567,-12.7141,0;-2,4.3301,0;-13.299,-17.7141,0;-5.25,-1.299,0;-12.433,-10.2141,0;-.5,5.1962,0;-15.0311,-17.7141,0;-5.25,-3.0311,0;-10.701,-10.2141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.0981,-19.9641,0;-15.0981,-19.9641,0;-14.5981,-20.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-13.9641,0;-12.366,-13.9641,0;-1.433,3.2141,0;-.567,3.7141,0;-13.232,-16.4641,0;-14.232,-16.4641,0;-4,-1.2321,0;-4,-2.2321,0;-12.5,-11.4641,0;-11.5,-11.4641,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.0981,-18.9641,0;-15.0981,-18.9641,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,-8.9641,0;-10.634,-8.9641,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,-5.9641,0;-11.634,-5.9641,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,-7.9641,0;-10.634,-7.9641,0;-10.634,-6.9641,0;-11.634,-6.9641,0;-18,-3.9641,0;-18,-2.9641,0;-17,-2.9641,0;-17,-3.9641,0;-11,-2.9641,0;-11,-3.9641,0;-13,-3.9641,0;-13,-2.9641,0;-12,-2.9641,0;-19,-3.9641,0;-19,-2.9641,0;-19.5,-3.4641,0;
Duplicates	ChEBI187825_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187825_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187825_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187825_s0_p7.sdf