CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188137_s0_p7 (102501)

Formula C₄₃H₇₄NO₇P

MW 748.03

InChIKey SBDGZMPEYDBDCB-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 -368.59779

PM7_Total_Energy_ev -8710.78039

PM7_Electronic_Energy_ev -115387.57212

PM7_Dipole_Debye 8.00981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev 0.619

PM7_COSMO_Area_square_ang 678.73

PM7_COSMO_Volue_cubic_ang 1076.88

PM7_Electron_Affinity_ev -0.619

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 9.429

PM7_Global_Hardness_ev 4.7145

PM7_Global_Softness_ev 0.21211157068618094

PM7_Chemical_Potential_ev -4.0955

PM7_Electronigativity_ev 4.0955

PM7_Back_Donation_Energy_ev -1.178625

PM7_Electrophilicity_ev 1.778886440767844

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},11~{Z})-octadeca-1,11-dienoxy]propyl] phosphate

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

Canonical_SMILES CCCCCC/C=CCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCC/C=CC/C=CC/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/h5,7,11,13-14,16-17,19,22,24,28,30,35,38,42H,3-4,6,8-10,12,15,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(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/h5,7,11,13-14,16-17,19,22,24,28,30,35,38,42H,3-4,6,8-10,12,15,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/p+1/b7-5-,13-11-,16-14-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1

AuxInfo 1/1/N:16,17,22,28,9,33,7,34,20,30,5,24,3,11,18,12,1,25,2,31,19,4,35,6,37,21,38,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,46,47,48,49,50,51,52/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;s30s33;s31;s32;s35;s36s37;;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;2.5,-4.3301,0;-1,5.1962,0;3.5,-4.3301,0;-5.2583,-6.8923,0;-4.3923,-6.3923,0;3.4019,-10.8923,0;4.2679,-10.3923,0;5.5,-7.7942,0;-2,6.9282,0;-10.4545,-3.8923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;2,-3.4641,0;-1.5,6.0622,0;4,-5.1962,0;-6.1244,-6.3923,0;-3.5263,-6.8923,0;2.5359,-10.3923,0;5,-6.9282,0;-9.5885,-4.3923,0;4.5,-6.0622,0;-6.9904,-5.8923,0;-2.6603,-7.3923,0;1.6699,-9.8923,0;-8.7224,-4.8923,0;-7.8564,-5.3923,0;-1.7942,-7.8923,0;.8038,-9.3923,0;-.9282,-8.3923,0;-.0622,-8.8923,0;9,-15.5885,0;8.5,-14.7224,0;5.5,-9.5263,0;6.5,-11.2583,0;6,-10.3923,0;9.5,-16.4545,0;6.5,-7.7942,0;6.634,-13.4904,0;8.366,-12.4904,0;5.134,-10.8923,0;5,-8.6603,0;8,-13.8564,0;7,-12.1244,0;7.5,-12.9904,0;.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;2.25,-4.7631,0;-.5,5.1962,0;3.75,-3.8971,0;-5.2583,-7.3923,0;-4.3923,-5.8923,0;3.4019,-11.3923,0;4.2679,-9.8923,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.2045,-3.4593,0;-10.7045,-4.3253,0;-10.8875,-3.6423,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;1.567,-3.7141,0;2.433,-3.2141,0;-1.933,5.8122,0;-1.067,6.3122,0;3.567,-5.4462,0;4.433,-4.9462,0;-5.8744,-5.9593,0;-6.3744,-6.8253,0;-3.7763,-7.3253,0;-3.2763,-6.4593,0;2.7859,-9.9593,0;2.2859,-10.8253,0;5.433,-6.6782,0;4.567,-7.1782,0;-9.8385,-4.8253,0;-9.3385,-3.9593,0;4.067,-6.3122,0;4.933,-5.8122,0;-6.7404,-5.4593,0;-7.2404,-6.3253,0;-2.9103,-7.8253,0;-2.4103,-6.9593,0;1.9199,-9.4593,0;1.4199,-10.3253,0;-8.9724,-5.3253,0;-8.4724,-4.4593,0;-7.6064,-4.9593,0;-8.1064,-5.8253,0;-2.0442,-8.3253,0;-1.5442,-7.4593,0;1.0538,-8.9593,0;.5538,-9.8253,0;-1.1782,-8.8253,0;-.6782,-7.9593,0;.1878,-8.4593,0;-.3122,-9.3253,0;8.567,-15.8385,0;9.433,-15.3385,0;8.933,-14.4724,0;8.067,-14.9724,0;5.933,-9.2763,0;5.067,-9.7763,0;6.067,-11.5083,0;6.933,-11.0083,0;6.433,-10.1423,0;9.067,-16.7045,0;9.933,-16.2045,0;9.75,-16.8875,0;

Duplicates ChEBI188137_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188137_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188137_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188137_s0_p7.sdf

Formula	C₄₃H₇₄NO₇P
MW	748.03
InChIKey	SBDGZMPEYDBDCB-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	-368.59779
PM7_Total_Energy_ev	-8710.78039
PM7_Electronic_Energy_ev	-115387.57212
PM7_Dipole_Debye	8.00981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	0.619
PM7_COSMO_Area_square_ang	678.73
PM7_COSMO_Volue_cubic_ang	1076.88
PM7_Electron_Affinity_ev	-0.619
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	9.429
PM7_Global_Hardness_ev	4.7145
PM7_Global_Softness_ev	0.21211157068618094
PM7_Chemical_Potential_ev	-4.0955
PM7_Electronigativity_ev	4.0955
PM7_Back_Donation_Energy_ev	-1.178625
PM7_Electrophilicity_ev	1.778886440767844
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},11~{Z})-octadeca-1,11-dienoxy]propyl] phosphate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC=CCCCCCCCCC=CCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC/C=CO[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CCC/C=CC/C=CC/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/h5,7,11,13-14,16-17,19,22,24,28,30,35,38,42H,3-4,6,8-10,12,15,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(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/h5,7,11,13-14,16-17,19,22,24,28,30,35,38,42H,3-4,6,8-10,12,15,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/p+1/b7-5-,13-11-,16-14-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1
AuxInfo	1/1/N:16,17,22,28,9,33,7,34,20,30,5,24,3,11,18,12,1,25,2,31,19,4,35,6,37,21,38,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,46,47,48,49,50,51,52/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;s30s33;s31;s32;s35;s36s37;;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;2.5,-4.3301,0;-1,5.1962,0;3.5,-4.3301,0;-5.2583,-6.8923,0;-4.3923,-6.3923,0;3.4019,-10.8923,0;4.2679,-10.3923,0;5.5,-7.7942,0;-2,6.9282,0;-10.4545,-3.8923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;2,-3.4641,0;-1.5,6.0622,0;4,-5.1962,0;-6.1244,-6.3923,0;-3.5263,-6.8923,0;2.5359,-10.3923,0;5,-6.9282,0;-9.5885,-4.3923,0;4.5,-6.0622,0;-6.9904,-5.8923,0;-2.6603,-7.3923,0;1.6699,-9.8923,0;-8.7224,-4.8923,0;-7.8564,-5.3923,0;-1.7942,-7.8923,0;.8038,-9.3923,0;-.9282,-8.3923,0;-.0622,-8.8923,0;9,-15.5885,0;8.5,-14.7224,0;5.5,-9.5263,0;6.5,-11.2583,0;6,-10.3923,0;9.5,-16.4545,0;6.5,-7.7942,0;6.634,-13.4904,0;8.366,-12.4904,0;5.134,-10.8923,0;5,-8.6603,0;8,-13.8564,0;7,-12.1244,0;7.5,-12.9904,0;.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;2.25,-4.7631,0;-.5,5.1962,0;3.75,-3.8971,0;-5.2583,-7.3923,0;-4.3923,-5.8923,0;3.4019,-11.3923,0;4.2679,-9.8923,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.2045,-3.4593,0;-10.7045,-4.3253,0;-10.8875,-3.6423,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-1.433,3.2141,0;-.567,3.7141,0;1.567,-3.7141,0;2.433,-3.2141,0;-1.933,5.8122,0;-1.067,6.3122,0;3.567,-5.4462,0;4.433,-4.9462,0;-5.8744,-5.9593,0;-6.3744,-6.8253,0;-3.7763,-7.3253,0;-3.2763,-6.4593,0;2.7859,-9.9593,0;2.2859,-10.8253,0;5.433,-6.6782,0;4.567,-7.1782,0;-9.8385,-4.8253,0;-9.3385,-3.9593,0;4.067,-6.3122,0;4.933,-5.8122,0;-6.7404,-5.4593,0;-7.2404,-6.3253,0;-2.9103,-7.8253,0;-2.4103,-6.9593,0;1.9199,-9.4593,0;1.4199,-10.3253,0;-8.9724,-5.3253,0;-8.4724,-4.4593,0;-7.6064,-4.9593,0;-8.1064,-5.8253,0;-2.0442,-8.3253,0;-1.5442,-7.4593,0;1.0538,-8.9593,0;.5538,-9.8253,0;-1.1782,-8.8253,0;-.6782,-7.9593,0;.1878,-8.4593,0;-.3122,-9.3253,0;8.567,-15.8385,0;9.433,-15.3385,0;8.933,-14.4724,0;8.067,-14.9724,0;5.933,-9.2763,0;5.067,-9.7763,0;6.067,-11.5083,0;6.933,-11.0083,0;6.433,-10.1423,0;9.067,-16.7045,0;9.933,-16.2045,0;9.75,-16.8875,0;
Duplicates	ChEBI188137_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188137_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188137_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188137_s0_p7.sdf