CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188141_s0_p7 (102506)

Formula C₄₃H₇₄NO₇P

MW 748.03

InChIKey UKJIXBCSUGZRDR-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 39

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.94

logP 11.3731

PSA 128.74

MR 223.827

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.00946

PM7_Total_Energy_ev -8710.20801

PM7_Electronic_Energy_ev -110542.05102

PM7_Dipole_Debye 7.5368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev 0.461

PM7_COSMO_Area_square_ang 756.25

PM7_COSMO_Volue_cubic_ang 1069.87

PM7_Electron_Affinity_ev -0.461

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 9.429

PM7_Global_Hardness_ev 4.7145

PM7_Global_Softness_ev 0.21211157068618094

PM7_Chemical_Potential_ev -4.2535

PM7_Electronigativity_ev 4.2535

PM7_Back_Donation_Energy_ev -1.178625

PM7_Electrophilicity_ev 1.9187890815568989

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-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]propyl] phosphate

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

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

InChI 1/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/f/h44H

InChI_3D 1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/p+1/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,38-35-/t42-/m1/s1

AuxInfo 1/1/N:16,17,22,28,9,33,7,37,20,38,5,35,3,31,18,25,1,12,2,11,19,4,24,6,30,21,34,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,46,47,48,49,50,51,52/E:(46,47)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;w13;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s15;s17;s23s27;s24;s25;s26;s28;s30;s31;s32s34;s33;s35s37;;s39;;;s41s42;s39;d15;;;s14s43;s15s41;s40;s42;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;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;s44;s44;s44;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;1.5,-2.5981,0;-1.5,4.3301,0;2.866,-2.9641,0;-1,5.1962,0;2.866,-1.9641,0;5.9282,-8.1244,0;6.4282,-8.9904,0;9.4282,-2.0622,0;8.9282,-1.1962,0;6.3301,.0359,0;-2,6.9282,0;2.4282,-15.9186,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;2,-3.4641,0;-1.5,6.0622,0;3.7321,-1.4641,0;6.4282,-7.2583,0;5.9282,-9.8564,0;8.9282,-2.9282,0;5.4641,-.4641,0;2.9282,-15.0526,0;4.5981,-.9641,0;6.9282,-6.3923,0;5.4282,-10.7224,0;8.4282,-3.7942,0;3.4282,-14.1865,0;7.4282,-5.5263,0;4.9282,-11.5885,0;7.9282,-4.6603,0;3.9282,-13.3205,0;4.4282,-12.4545,0;14.1244,3.5359,0;13.2583,3.0359,0;8.0622,.0359,0;9.7942,1.0359,0;8.9282,.5359,0;14.9904,4.0359,0;6.3301,1.0359,0;12.0263,1.1699,0;11.0263,2.9019,0;9.4282,-.3301,0;7.1962,-.4641,0;12.3923,2.5359,0;10.6603,1.5359,0;11.5263,2.0359,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;.25,-3.0311,0;0,2.5981,0;1.75,-2.1651,0;-2,4.3301,0;3.299,-3.2141,0;-.5,5.1962,0;2.433,-1.7141,0;5.4282,-8.1244,0;6.9282,-8.9904,0;9.9282,-2.0622,0;8.4282,-1.1962,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;1.9952,-15.6686,0;2.8612,-16.1686,0;2.1782,-16.3516,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.567,-3.7141,0;2.25,-3.8971,0;-1.933,5.8122,0;-1.067,6.3122,0;3.9821,-1.8971,0;3.4821,-1.0311,0;6.8612,-7.5083,0;5.9952,-7.0083,0;5.4952,-9.6064,0;6.3612,-10.1064,0;8.4952,-2.6782,0;9.3612,-3.1782,0;5.2141,-.0311,0;5.7141,-.8971,0;3.3612,-15.3026,0;2.4952,-14.8026,0;4.8481,-1.3971,0;4.3481,-.5311,0;7.3612,-6.6423,0;6.4952,-6.1423,0;4.9952,-10.4724,0;5.8612,-10.9724,0;7.9952,-3.5442,0;8.8612,-4.0442,0;3.8612,-14.4365,0;2.9952,-13.9365,0;7.8612,-5.7763,0;6.9952,-5.2763,0;4.4952,-11.3385,0;5.3612,-11.8385,0;7.4952,-4.4103,0;8.3612,-4.9103,0;4.3612,-13.5705,0;3.4952,-13.0705,0;3.9952,-12.2045,0;4.8612,-12.7045,0;14.3744,3.1029,0;13.8744,3.9689,0;13.0083,3.4689,0;13.5083,2.6029,0;7.8122,.4689,0;8.3122,-.3971,0;10.0442,.6029,0;9.5442,1.4689,0;8.6782,.9689,0;15.2404,3.6029,0;14.7404,4.4689,0;15.4234,4.2859,0;

Duplicates ChEBI188141_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188141_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188141_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188141_s0_p7.sdf

Formula	C₄₃H₇₄NO₇P
MW	748.03
InChIKey	UKJIXBCSUGZRDR-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	39
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.94
logP	11.3731
PSA	128.74
MR	223.827
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.00946
PM7_Total_Energy_ev	-8710.20801
PM7_Electronic_Energy_ev	-110542.05102
PM7_Dipole_Debye	7.5368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	0.461
PM7_COSMO_Area_square_ang	756.25
PM7_COSMO_Volue_cubic_ang	1069.87
PM7_Electron_Affinity_ev	-0.461
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	9.429
PM7_Global_Hardness_ev	4.7145
PM7_Global_Softness_ev	0.21211157068618094
PM7_Chemical_Potential_ev	-4.2535
PM7_Electronigativity_ev	4.2535
PM7_Back_Donation_Energy_ev	-1.178625
PM7_Electrophilicity_ev	1.9187890815568989
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-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]propyl] phosphate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC=CCCCCCCC=CCCCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCC/C=CO[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCC/C=CC/C=C/C/C=CC/C=CC/C=CCC
InChI	1/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/f/h44H
InChI_3D	1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)49-40-42(41-51-52(46,47)50-39-37-44)48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/p+1/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,38-35-/t42-/m1/s1
AuxInfo	1/1/N:16,17,22,28,9,33,7,37,20,38,5,35,3,31,18,25,1,12,2,11,19,4,24,6,30,21,34,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,46,47,48,49,50,51,52/E:(46,47)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;w13;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s15;s17;s23s27;s24;s25;s26;s28;s30;s31;s32s34;s33;s35s37;;s39;;;s41s42;s39;d15;;;s14s43;s15s41;s40;s42;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;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;s44;s44;s44;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;1.5,-2.5981,0;-1.5,4.3301,0;2.866,-2.9641,0;-1,5.1962,0;2.866,-1.9641,0;5.9282,-8.1244,0;6.4282,-8.9904,0;9.4282,-2.0622,0;8.9282,-1.1962,0;6.3301,.0359,0;-2,6.9282,0;2.4282,-15.9186,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;2,-3.4641,0;-1.5,6.0622,0;3.7321,-1.4641,0;6.4282,-7.2583,0;5.9282,-9.8564,0;8.9282,-2.9282,0;5.4641,-.4641,0;2.9282,-15.0526,0;4.5981,-.9641,0;6.9282,-6.3923,0;5.4282,-10.7224,0;8.4282,-3.7942,0;3.4282,-14.1865,0;7.4282,-5.5263,0;4.9282,-11.5885,0;7.9282,-4.6603,0;3.9282,-13.3205,0;4.4282,-12.4545,0;14.1244,3.5359,0;13.2583,3.0359,0;8.0622,.0359,0;9.7942,1.0359,0;8.9282,.5359,0;14.9904,4.0359,0;6.3301,1.0359,0;12.0263,1.1699,0;11.0263,2.9019,0;9.4282,-.3301,0;7.1962,-.4641,0;12.3923,2.5359,0;10.6603,1.5359,0;11.5263,2.0359,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;.25,-3.0311,0;0,2.5981,0;1.75,-2.1651,0;-2,4.3301,0;3.299,-3.2141,0;-.5,5.1962,0;2.433,-1.7141,0;5.4282,-8.1244,0;6.9282,-8.9904,0;9.9282,-2.0622,0;8.4282,-1.1962,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;1.9952,-15.6686,0;2.8612,-16.1686,0;2.1782,-16.3516,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.567,-3.7141,0;2.25,-3.8971,0;-1.933,5.8122,0;-1.067,6.3122,0;3.9821,-1.8971,0;3.4821,-1.0311,0;6.8612,-7.5083,0;5.9952,-7.0083,0;5.4952,-9.6064,0;6.3612,-10.1064,0;8.4952,-2.6782,0;9.3612,-3.1782,0;5.2141,-.0311,0;5.7141,-.8971,0;3.3612,-15.3026,0;2.4952,-14.8026,0;4.8481,-1.3971,0;4.3481,-.5311,0;7.3612,-6.6423,0;6.4952,-6.1423,0;4.9952,-10.4724,0;5.8612,-10.9724,0;7.9952,-3.5442,0;8.8612,-4.0442,0;3.8612,-14.4365,0;2.9952,-13.9365,0;7.8612,-5.7763,0;6.9952,-5.2763,0;4.4952,-11.3385,0;5.3612,-11.8385,0;7.4952,-4.4103,0;8.3612,-4.9103,0;4.3612,-13.5705,0;3.4952,-13.0705,0;3.9952,-12.2045,0;4.8612,-12.7045,0;14.3744,3.1029,0;13.8744,3.9689,0;13.0083,3.4689,0;13.5083,2.6029,0;7.8122,.4689,0;8.3122,-.3971,0;10.0442,.6029,0;9.5442,1.4689,0;8.6782,.9689,0;15.2404,3.6029,0;14.7404,4.4689,0;15.4234,4.2859,0;
Duplicates	ChEBI188141_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188141_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188141_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188141_s0_p7.sdf