CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186000_s0 (100575)

Formula C₁₃H₃₀NO₆P

MW 327.36

InChIKey FBCWZRYNKHOPFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.3939

PSA 95.03

MR 81.2215

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.78591

PM7_Total_Energy_ev -4136.67645

PM7_Electronic_Energy_ev -30786.71276

PM7_Dipole_Debye 15.63793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.872

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 360.43

PM7_COSMO_Volue_cubic_ang 404

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 7.872

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -4.249

PM7_Electronigativity_ev 4.249

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 2.491581700248413

OPENEYE_Name [(2~{R})-2-hydroxy-3-pentoxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O

Canonical_SMILES CCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C13H30NO6P/c1-5-6-7-9-18-11-13(15)12-20-21(16,17)19-10-8-14(2,3)4/h13,15H,5-12H2,1-4H3

InChI_3D 1S/C13H30NO6P/c1-5-6-7-9-18-11-13(15)12-20-21(16,17)19-10-8-14(2,3)4/h13,15H,5-12H2,1-4H3/p+1/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,15,16,18,19,20,21/E:(2,3,4)(16,17)/CRV:14+1,16-1/rA:51cCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;;s7;s8;;;s11s12;s2s3s4s8;;;s13;s9s11;s10;s12;s15d16s19s20;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s17;/rC:;12,3,0;11,2,0;11,4,0;0,1,0;0,2,0;0,3,0;10,3,0;1,3,0;9,3,0;3,3,0;5,3,0;4,3,0;11,3,0;7,4,0;7,2,0;4,4,0;2,3,0;8,3,0;6,3,0;7,3,0;.5,0,0;0,-.5,0;-.5,0,0;12,3.5,0;12,2.5,0;12.5,3,0;11.5,2,0;10.5,2,0;11,1.5,0;10.5,4,0;11.5,4,0;11,4.5,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;0,3.5,0;10,3.5,0;10,2.5,0;1,2.5,0;1,3.5,0;9,2.5,0;9,3.5,0;3,2.5,0;3,3.5,0;5,3.5,0;5,2.5,0;4,2.5,0;3.567,4.25,0;

Duplicates ChEBI186000_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186000_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186000_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186000_s0.sdf

Formula	C₁₃H₃₀NO₆P
MW	327.36
InChIKey	FBCWZRYNKHOPFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.3939
PSA	95.03
MR	81.2215
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.78591
PM7_Total_Energy_ev	-4136.67645
PM7_Electronic_Energy_ev	-30786.71276
PM7_Dipole_Debye	15.63793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.872
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	360.43
PM7_COSMO_Volue_cubic_ang	404
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	7.872
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-4.249
PM7_Electronigativity_ev	4.249
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	2.491581700248413
OPENEYE_Name	[(2~{R})-2-hydroxy-3-pentoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C13H30NO6P/c1-5-6-7-9-18-11-13(15)12-20-21(16,17)19-10-8-14(2,3)4/h13,15H,5-12H2,1-4H3
InChI_3D	1S/C13H30NO6P/c1-5-6-7-9-18-11-13(15)12-20-21(16,17)19-10-8-14(2,3)4/h13,15H,5-12H2,1-4H3/p+1/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,15,16,18,19,20,21/E:(2,3,4)(16,17)/CRV:14+1,16-1/rA:51cCCCCCCCCCCCCCN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;;s7;s8;;;s11s12;s2s3s4s8;;;s13;s9s11;s10;s12;s15d16s19s20;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s17;/rC:;12,3,0;11,2,0;11,4,0;0,1,0;0,2,0;0,3,0;10,3,0;1,3,0;9,3,0;3,3,0;5,3,0;4,3,0;11,3,0;7,4,0;7,2,0;4,4,0;2,3,0;8,3,0;6,3,0;7,3,0;.5,0,0;0,-.5,0;-.5,0,0;12,3.5,0;12,2.5,0;12.5,3,0;11.5,2,0;10.5,2,0;11,1.5,0;10.5,4,0;11.5,4,0;11,4.5,0;-.5,1,0;.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;0,3.5,0;10,3.5,0;10,2.5,0;1,2.5,0;1,3.5,0;9,2.5,0;9,3.5,0;3,2.5,0;3,3.5,0;5,3.5,0;5,2.5,0;4,2.5,0;3.567,4.25,0;
Duplicates	ChEBI186000_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186000_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186000_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186000_s0.sdf