CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189023_s0 (103295)

Formula C₂₆H₄₆NO₇P

MW 515.63

InChIKey WAONNIUKGSJGOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 24

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.46

logP 5.0958

PSA 112.1

MR 142.017

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.51528

PM7_Total_Energy_ev -6244.13664

PM7_Electronic_Energy_ev -62538.56582

PM7_Dipole_Debye 19.53434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.938

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 533.43

PM7_COSMO_Volue_cubic_ang 690.07

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 7.938

PM7_Energy_Gap_ev 6.761

PM7_Global_Hardness_ev 3.3805

PM7_Global_Softness_ev 0.29581422866439877

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -0.845125

PM7_Electrophilicity_ev 3.0721500147907115

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(9~{E},11~{E},13~{E},15~{E})-octadeca-9,11,13,15-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CC=CCC)C=CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O

Canonical_SMILES CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C26H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-13,25,28H,5,14-24H2,1-4H3

InChI_3D 1S/C26H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-13,25,28H,5,14-24H2,1-4H3/p+1/b7-6+,9-8+,11-10+,13-12+/t25-/m1/s1

AuxInfo 1/0/N:10,11,12,13,14,7,5,3,1,2,4,6,8,15,17,19,21,20,18,16,22,23,24,25,26,9,27,31,29,28,30,32,33,34,35/E:(2,3,4)(30,31)/CRV:27+1,30-1/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;;;;s7s10;s8;s9;s15;s16;s17;s18;s19s20;;s22;;;s24s25;s11s12s13s22;;d9;;s26;s9s24;s23;s25;s28d30s33s34;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.5,.866,0;-2,-1.7321,0;-2,1.7321,0;-3,-1.7321,0;2.5622,-6.0981,0;-4,1.7321,0;11.2224,-12.0981,0;10.8564,-10.732,0;9.8564,-12.4641,0;-3,1.7321,0;-3.5,-2.5981,0;1.6962,-5.5981,0;-2.634,-3.0981,0;.8301,-5.0981,0;-1.7679,-3.5981,0;-.0359,-4.5981,0;-.9019,-4.0981,0;9.4904,-11.0981,0;8.6244,-10.5981,0;3.4282,-7.5981,0;5.1603,-8.5981,0;4.2942,-8.0981,0;10.3564,-11.5981,0;6.3923,-10.4641,0;3.4282,-5.5981,0;7.3923,-8.732,0;3.7942,-8.9641,0;2.5622,-7.0981,0;7.7583,-10.0981,0;6.0263,-9.0981,0;6.8923,-9.5981,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-1.75,.433,0;-1.75,-2.1651,0;-1.75,2.1651,0;-3.25,-1.299,0;-4,2.2321,0;-4,1.2321,0;-4.5,1.7321,0;10.9724,-12.5311,0;11.4724,-11.6651,0;11.6554,-12.3481,0;11.2894,-10.982,0;10.4234,-10.482,0;11.1064,-10.299,0;9.4234,-12.2141,0;10.2894,-12.7141,0;9.6064,-12.8971,0;-3,2.2321,0;-3,1.2321,0;-3.75,-3.0311,0;-3.933,-2.3481,0;1.9462,-5.1651,0;1.4462,-6.0311,0;-2.884,-3.5311,0;-2.384,-2.6651,0;1.0801,-4.6651,0;.5801,-5.5311,0;-2.0179,-4.0311,0;-1.5179,-3.1651,0;.2141,-4.1651,0;-.2859,-5.0311,0;-1.1519,-4.5311,0;-.6519,-3.6651,0;9.2404,-11.5311,0;9.7404,-10.6651,0;8.8744,-10.1651,0;8.3744,-11.0311,0;3.6782,-7.1651,0;3.1782,-8.0311,0;4.9103,-9.0311,0;5.4103,-8.1651,0;4.5442,-7.6651,0;3.2942,-8.9641,0;

Duplicates ChEBI189023_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189023_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189023_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189023_s0.sdf

Formula	C₂₆H₄₆NO₇P
MW	515.63
InChIKey	WAONNIUKGSJGOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	24
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.46
logP	5.0958
PSA	112.1
MR	142.017
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.51528
PM7_Total_Energy_ev	-6244.13664
PM7_Electronic_Energy_ev	-62538.56582
PM7_Dipole_Debye	19.53434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.938
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	533.43
PM7_COSMO_Volue_cubic_ang	690.07
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	7.938
PM7_Energy_Gap_ev	6.761
PM7_Global_Hardness_ev	3.3805
PM7_Global_Softness_ev	0.29581422866439877
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-0.845125
PM7_Electrophilicity_ev	3.0721500147907115
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(9~{E},11~{E},13~{E},15~{E})-octadeca-9,11,13,15-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC=CCC)C=CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C26H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-13,25,28H,5,14-24H2,1-4H3
InChI_3D	1S/C26H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-13,25,28H,5,14-24H2,1-4H3/p+1/b7-6+,9-8+,11-10+,13-12+/t25-/m1/s1
AuxInfo	1/0/N:10,11,12,13,14,7,5,3,1,2,4,6,8,15,17,19,21,20,18,16,22,23,24,25,26,9,27,31,29,28,30,32,33,34,35/E:(2,3,4)(30,31)/CRV:27+1,30-1/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;s3;s4;w5;w6;;;;;;s7s10;s8;s9;s15;s16;s17;s18;s19s20;;s22;;;s24s25;s11s12s13s22;;d9;;s26;s9s24;s23;s25;s28d30s33s34;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.5,.866,0;-2,-1.7321,0;-2,1.7321,0;-3,-1.7321,0;2.5622,-6.0981,0;-4,1.7321,0;11.2224,-12.0981,0;10.8564,-10.732,0;9.8564,-12.4641,0;-3,1.7321,0;-3.5,-2.5981,0;1.6962,-5.5981,0;-2.634,-3.0981,0;.8301,-5.0981,0;-1.7679,-3.5981,0;-.0359,-4.5981,0;-.9019,-4.0981,0;9.4904,-11.0981,0;8.6244,-10.5981,0;3.4282,-7.5981,0;5.1603,-8.5981,0;4.2942,-8.0981,0;10.3564,-11.5981,0;6.3923,-10.4641,0;3.4282,-5.5981,0;7.3923,-8.732,0;3.7942,-8.9641,0;2.5622,-7.0981,0;7.7583,-10.0981,0;6.0263,-9.0981,0;6.8923,-9.5981,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-1.75,.433,0;-1.75,-2.1651,0;-1.75,2.1651,0;-3.25,-1.299,0;-4,2.2321,0;-4,1.2321,0;-4.5,1.7321,0;10.9724,-12.5311,0;11.4724,-11.6651,0;11.6554,-12.3481,0;11.2894,-10.982,0;10.4234,-10.482,0;11.1064,-10.299,0;9.4234,-12.2141,0;10.2894,-12.7141,0;9.6064,-12.8971,0;-3,2.2321,0;-3,1.2321,0;-3.75,-3.0311,0;-3.933,-2.3481,0;1.9462,-5.1651,0;1.4462,-6.0311,0;-2.884,-3.5311,0;-2.384,-2.6651,0;1.0801,-4.6651,0;.5801,-5.5311,0;-2.0179,-4.0311,0;-1.5179,-3.1651,0;.2141,-4.1651,0;-.2859,-5.0311,0;-1.1519,-4.5311,0;-.6519,-3.6651,0;9.2404,-11.5311,0;9.7404,-10.6651,0;8.8744,-10.1651,0;8.3744,-11.0311,0;3.6782,-7.1651,0;3.1782,-8.0311,0;4.9103,-9.0311,0;5.4103,-8.1651,0;4.5442,-7.6651,0;3.2942,-8.9641,0;
Duplicates	ChEBI189023_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189023_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189023_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189023_s0.sdf