CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179165_s0 (95208)

Formula C₁₁H₂₄NO₇P

MW 313.29

InChIKey PHIZERZKVIUDPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP 0.4043

PSA 101.1

MR 71.7307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.36929

PM7_Total_Energy_ev -4105.05131

PM7_Electronic_Energy_ev -28426.13824

PM7_Dipole_Debye 18.38416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev -0.964

PM7_COSMO_Area_square_ang 331.75

PM7_COSMO_Volue_cubic_ang 370.88

PM7_Electron_Affinity_ev 0.964

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 2.8965505544005543

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

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

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

InChI 1/C11H24NO7P/c1-10(13)19-11(8-16-5)9-18-20(14,15)17-7-6-12(2,3)4/h11H,6-9H2,1-5H3

InChI_3D 1S/C11H24NO7P/c1-10(13)19-11(8-16-5)9-18-20(14,15)17-7-6-12(2,3)4/h11H,6-9H2,1-5H3/p+1/t11-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,1,11,12,14,13,15,17,18,19,16,20/E:(2,3,4)(14,15)/CRV:12+1,14-1/rA:44cCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;;;s9s10;s3s4s5s7;;d1;;s1s11;s6s9;s8;s10;s13d15s18s19;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.5,-.866,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-4.5,.866,0;3.5,1.866,0;2.5,1.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;4.5,1.866,0;.5,.866,0;1,0,0;.5,2.866,0;-.5,.866,0;-3.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;5.5,2.366,0;5.5,1.366,0;6,1.866,0;5,.866,0;4,.866,0;4.5,.366,0;4,2.866,0;5,2.866,0;4.5,3.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;3.5,2.366,0;3.5,1.366,0;2.5,2.366,0;2.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0;

Duplicates ChEBI179165_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179165_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179165_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179165_s0.sdf

Formula	C₁₁H₂₄NO₇P
MW	313.29
InChIKey	PHIZERZKVIUDPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	0.4043
PSA	101.1
MR	71.7307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.36929
PM7_Total_Energy_ev	-4105.05131
PM7_Electronic_Energy_ev	-28426.13824
PM7_Dipole_Debye	18.38416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	-0.964
PM7_COSMO_Area_square_ang	331.75
PM7_COSMO_Volue_cubic_ang	370.88
PM7_Electron_Affinity_ev	0.964
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	2.8965505544005543
OPENEYE_Name	[(2~{R})-2-acetoxy-3-methoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(C)OC(COC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	COC[C@@H](OC(=O)C)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C11H24NO7P/c1-10(13)19-11(8-16-5)9-18-20(14,15)17-7-6-12(2,3)4/h11H,6-9H2,1-5H3
InChI_3D	1S/C11H24NO7P/c1-10(13)19-11(8-16-5)9-18-20(14,15)17-7-6-12(2,3)4/h11H,6-9H2,1-5H3/p+1/t11-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,1,11,12,14,13,15,17,18,19,16,20/E:(2,3,4)(14,15)/CRV:12+1,14-1/rA:44cCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s7;;;s9s10;s3s4s5s7;;d1;;s1s11;s6s9;s8;s10;s13d15s18s19;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.5,-.866,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-4.5,.866,0;3.5,1.866,0;2.5,1.866,0;-2.5,.866,0;-1.5,1.866,0;-1.5,.866,0;4.5,1.866,0;.5,.866,0;1,0,0;.5,2.866,0;-.5,.866,0;-3.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;5.5,2.366,0;5.5,1.366,0;6,1.866,0;5,.866,0;4,.866,0;4.5,.366,0;4,2.866,0;5,2.866,0;4.5,3.366,0;-4.5,.366,0;-4.5,1.366,0;-5,.866,0;3.5,2.366,0;3.5,1.366,0;2.5,2.366,0;2.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0;
Duplicates	ChEBI179165_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179165_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179165_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179165_s0.sdf