CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28733_s0 (8376)

Formula C₂₆H₅₀NO₇P

MW 519.66

InChIKey SPJFYYJXNPEZDW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 26

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 4.54

logP 5.5438

PSA 112.1

MR 142.965

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.12677

PM7_Total_Energy_ev -6299.50055

PM7_Electronic_Energy_ev -68086.72938

PM7_Dipole_Debye 17.54042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 468.29

PM7_COSMO_Volue_cubic_ang 711.57

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -4.5685

PM7_Electronigativity_ev 4.5685

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 2.7809716522318455

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C26H50NO7P/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/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3

InChI_3D 1S/C26H50NO7P/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/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1

AuxInfo 1/0/N:6,7,8,9,14,18,15,11,3,1,10,2,4,12,16,19,21,20,17,13,22,23,24,25,26,5,27,31,29,28,30,32,33,34,35/E:(2,3,4)(30,31)/CRV:27+1,30-1/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s11;s12;s13;s14s15;s16;s17;s19s20;;s22;;;s24s25;s7s8s9s22;;d5;;s26;s5s24;s23;s25;s28d30s33s34;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;2,-5.1962,0;18,3.4641,0;17,4.4641,0;17,2.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;1,-3.4641,0;2.5,2.5981,0;4.5,2.5981,0;3.5,2.5981,0;16,3.4641,0;15,3.4641,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;17,3.4641,0;13,2.4641,0;8,1.7321,0;13,4.4641,0;10,2.4641,0;8,3.4641,0;14,3.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;18,3.9641,0;18,2.9641,0;18.5,3.4641,0;17.5,4.4641,0;16.5,4.4641,0;17,4.9641,0;16.5,2.4641,0;17.5,2.4641,0;17,1.9641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;16,2.9641,0;16,3.9641,0;15,3.9641,0;15,2.9641,0;9,2.9641,0;9,3.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;9.567,2.2141,0;

Duplicates ChEBI28733_s0;ChEBI181148_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28733_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28733_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28733_s0.sdf

Formula	C₂₆H₅₀NO₇P
MW	519.66
InChIKey	SPJFYYJXNPEZDW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	26
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	4.54
logP	5.5438
PSA	112.1
MR	142.965
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.12677
PM7_Total_Energy_ev	-6299.50055
PM7_Electronic_Energy_ev	-68086.72938
PM7_Dipole_Debye	17.54042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	468.29
PM7_COSMO_Volue_cubic_ang	711.57
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-4.5685
PM7_Electronigativity_ev	4.5685
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	2.7809716522318455
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C26H50NO7P/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/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3
InChI_3D	1S/C26H50NO7P/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/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1
AuxInfo	1/0/N:6,7,8,9,14,18,15,11,3,1,10,2,4,12,16,19,21,20,17,13,22,23,24,25,26,5,27,31,29,28,30,32,33,34,35/E:(2,3,4)(30,31)/CRV:27+1,30-1/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s11;s12;s13;s14s15;s16;s17;s19s20;;s22;;;s24s25;s7s8s9s22;;d5;;s26;s5s24;s23;s25;s28d30s33s34;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;2,-5.1962,0;18,3.4641,0;17,4.4641,0;17,2.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;1.5,-4.3301,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;1,-3.4641,0;2.5,2.5981,0;4.5,2.5981,0;3.5,2.5981,0;16,3.4641,0;15,3.4641,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;17,3.4641,0;13,2.4641,0;8,1.7321,0;13,4.4641,0;10,2.4641,0;8,3.4641,0;14,3.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;18,3.9641,0;18,2.9641,0;18.5,3.4641,0;17.5,4.4641,0;16.5,4.4641,0;17,4.9641,0;16.5,2.4641,0;17.5,2.4641,0;17,1.9641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;3.5,2.0981,0;3.5,3.0981,0;16,2.9641,0;16,3.9641,0;15,3.9641,0;15,2.9641,0;9,2.9641,0;9,3.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;9.567,2.2141,0;
Duplicates	ChEBI28733_s0;ChEBI181148_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28733_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28733_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28733_s0.sdf