CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194398_s0_p7 (107645)

Formula C₄₃H₇₂NO₈P

MW 762.02

InChIKey MPTBTOHYOPUCIN-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 39

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 9.29

logP 10.5521

PSA 145.81

MR 224.027

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.68492

PM7_Total_Energy_ev -8978.23093

PM7_Electronic_Energy_ev -118295.43061

PM7_Dipole_Debye 20.71914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.001

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 701.99

PM7_COSMO_Volue_cubic_ang 1073.67

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 8.001

PM7_Energy_Gap_ev 6.976

PM7_Global_Hardness_ev 3.488

PM7_Global_Softness_ev 0.286697247706422

PM7_Chemical_Potential_ev -4.513

PM7_Electronigativity_ev 4.513

PM7_Back_Donation_Energy_ev -0.872

PM7_Electrophilicity_ev 2.91960564793578

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

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

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

InChI 1/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24-25,27-28,30,41H,3-5,7,9-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/f/h44H

InChI_3D 1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24-25,27-28,30,41H,3-5,7,9-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/p+1/b8-6-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1

AuxInfo 1/1/N:18,17,30,24,35,11,37,7,38,20,36,3,33,1,27,19,14,2,10,23,4,6,21,5,9,22,13,8,26,12,32,25,34,31,28,29,39,40,41,42,43,15,16,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25s29;s26;s27;s28s32;s30;s33;s35;s36s37;;s39;;;s41s42;s39;d15;d16;;;s15s41;s16s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s44;s44;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-.0718,-10.9282,0;.7942,-10.4282,0;.5,-2.5981,0;-1.8038,-9.9282,0;-3,0,0;2.5263,-11.4282,0;0,-3.4641,0;-1.8038,-8.9282,0;-4,0,0;3.3923,-10.9282,0;-6.5,-4.3301,0;-5.2679,-6.9282,0;-2,-3.4641,0;10.3205,-14.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-.9378,-10.4282,0;1.6603,-10.9282,0;-1,-3.4641,0;-2.6699,-8.4282,0;-4.5,-.866,0;4.2583,-11.4282,0;-6,-3.4641,0;-4.4019,-7.4282,0;9.4545,-14.4282,0;-3.5359,-7.9282,0;-5,-1.7321,0;5.1244,-11.9282,0;-5.5,-2.5981,0;8.5885,-13.9282,0;5.9904,-12.4282,0;7.7224,-13.4282,0;6.8564,-12.9282,0;-10,-12.1244,0;-9.5,-11.2583,0;-6.5,-6.0622,0;-7.5,-7.7942,0;-7,-6.9282,0;-10.5,-12.9904,0;-7.5,-4.3301,0;-5.2679,-5.9282,0;-7.634,-10.0263,0;-9.366,-9.0263,0;-6,-5.1962,0;-6.134,-7.4282,0;-9,-10.3923,0;-8,-8.6603,0;-8.5,-9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;-.0718,-11.4282,0;.7942,-9.9282,0;1,-2.5981,0;-2.2369,-10.1782,0;-2.75,-.433,0;2.5263,-11.9282,0;.25,-3.8971,0;-1.3708,-8.6782,0;-4.25,.433,0;3.3923,-10.4282,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10.0705,-15.3612,0;10.5705,-14.4952,0;10.7535,-15.1782,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-1.1878,-10.8612,0;-.6878,-9.9952,0;1.4103,-11.3612,0;1.9103,-10.4952,0;-1,-2.9641,0;-1,-3.9641,0;-2.9199,-8.8612,0;-2.4199,-7.9952,0;-4.067,-1.116,0;-4.933,-.616,0;4.0083,-11.8612,0;4.5083,-10.9952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-4.1519,-6.9952,0;-4.6519,-7.8612,0;9.7045,-13.9952,0;9.2045,-14.8612,0;-3.7859,-8.3612,0;-3.2859,-7.4952,0;-4.567,-1.9821,0;-5.433,-1.482,0;4.8744,-12.3612,0;5.3744,-11.4952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;8.8385,-13.4952,0;8.3385,-14.3612,0;5.7404,-12.8612,0;6.2404,-11.9952,0;7.9724,-12.9952,0;7.4724,-13.8612,0;6.6064,-13.3612,0;7.1064,-12.4952,0;-9.567,-12.3744,0;-10.433,-11.8744,0;-9.933,-11.0083,0;-9.067,-11.5083,0;-6.933,-5.8122,0;-6.067,-6.3122,0;-7.067,-8.0442,0;-7.933,-7.5442,0;-7.433,-6.6782,0;-10.067,-13.2404,0;-10.933,-12.7404,0;-10.75,-13.4234,0;

Duplicates ChEBI194398_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194398_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194398_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194398_s0_p7.sdf

Formula	C₄₃H₇₂NO₈P
MW	762.02
InChIKey	MPTBTOHYOPUCIN-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	39
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	9.29
logP	10.5521
PSA	145.81
MR	224.027
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.68492
PM7_Total_Energy_ev	-8978.23093
PM7_Electronic_Energy_ev	-118295.43061
PM7_Dipole_Debye	20.71914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.001
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	701.99
PM7_COSMO_Volue_cubic_ang	1073.67
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	8.001
PM7_Energy_Gap_ev	6.976
PM7_Global_Hardness_ev	3.488
PM7_Global_Softness_ev	0.286697247706422
PM7_Chemical_Potential_ev	-4.513
PM7_Electronigativity_ev	4.513
PM7_Back_Donation_Energy_ev	-0.872
PM7_Electrophilicity_ev	2.91960564793578
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCC=CCC=CCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24-25,27-28,30,41H,3-5,7,9-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/f/h44H
InChI_3D	1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21-22,24-25,27-28,30,41H,3-5,7,9-11,13,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/p+1/b8-6-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1
AuxInfo	1/1/N:18,17,30,24,35,11,37,7,38,20,36,3,33,1,27,19,14,2,10,23,4,6,21,5,9,22,13,8,26,12,32,25,34,31,28,29,39,40,41,42,43,15,16,44,45,46,47,48,49,51,52,50,53/E:(47,48)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;s1s2;s3s7;s4s9;s5s8;s6s10;s11s17;s12;s13;s14;s15;s16;s18;s25s29;s26;s27;s28s32;s30;s33;s35;s36s37;;s39;;;s41s42;s39;d15;d16;;;s15s41;s16s43;s40;s42;d47s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s44;s44;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-.0718,-10.9282,0;.7942,-10.4282,0;.5,-2.5981,0;-1.8038,-9.9282,0;-3,0,0;2.5263,-11.4282,0;0,-3.4641,0;-1.8038,-8.9282,0;-4,0,0;3.3923,-10.9282,0;-6.5,-4.3301,0;-5.2679,-6.9282,0;-2,-3.4641,0;10.3205,-14.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-.9378,-10.4282,0;1.6603,-10.9282,0;-1,-3.4641,0;-2.6699,-8.4282,0;-4.5,-.866,0;4.2583,-11.4282,0;-6,-3.4641,0;-4.4019,-7.4282,0;9.4545,-14.4282,0;-3.5359,-7.9282,0;-5,-1.7321,0;5.1244,-11.9282,0;-5.5,-2.5981,0;8.5885,-13.9282,0;5.9904,-12.4282,0;7.7224,-13.4282,0;6.8564,-12.9282,0;-10,-12.1244,0;-9.5,-11.2583,0;-6.5,-6.0622,0;-7.5,-7.7942,0;-7,-6.9282,0;-10.5,-12.9904,0;-7.5,-4.3301,0;-5.2679,-5.9282,0;-7.634,-10.0263,0;-9.366,-9.0263,0;-6,-5.1962,0;-6.134,-7.4282,0;-9,-10.3923,0;-8,-8.6603,0;-8.5,-9.5263,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;-.0718,-11.4282,0;.7942,-9.9282,0;1,-2.5981,0;-2.2369,-10.1782,0;-2.75,-.433,0;2.5263,-11.9282,0;.25,-3.8971,0;-1.3708,-8.6782,0;-4.25,.433,0;3.3923,-10.4282,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10.0705,-15.3612,0;10.5705,-14.4952,0;10.7535,-15.1782,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-1.1878,-10.8612,0;-.6878,-9.9952,0;1.4103,-11.3612,0;1.9103,-10.4952,0;-1,-2.9641,0;-1,-3.9641,0;-2.9199,-8.8612,0;-2.4199,-7.9952,0;-4.067,-1.116,0;-4.933,-.616,0;4.0083,-11.8612,0;4.5083,-10.9952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;-4.1519,-6.9952,0;-4.6519,-7.8612,0;9.7045,-13.9952,0;9.2045,-14.8612,0;-3.7859,-8.3612,0;-3.2859,-7.4952,0;-4.567,-1.9821,0;-5.433,-1.482,0;4.8744,-12.3612,0;5.3744,-11.4952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;8.8385,-13.4952,0;8.3385,-14.3612,0;5.7404,-12.8612,0;6.2404,-11.9952,0;7.9724,-12.9952,0;7.4724,-13.8612,0;6.6064,-13.3612,0;7.1064,-12.4952,0;-9.567,-12.3744,0;-10.433,-11.8744,0;-9.933,-11.0083,0;-9.067,-11.5083,0;-6.933,-5.8122,0;-6.067,-6.3122,0;-7.067,-8.0442,0;-7.933,-7.5442,0;-7.433,-6.6782,0;-10.067,-13.2404,0;-10.933,-12.7404,0;-10.75,-13.4234,0;
Duplicates	ChEBI194398_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194398_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194398_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194398_s0_p7.sdf