CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179166_s0 (95209)

Formula C₁₁H₂₄NO₇P

MW 313.29

InChIKey UQKHQGLDMCRPFS-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 13

Unbranched_Chain 3

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 0

XLogP3 0

XLogP -1.15

logP 0.1403

PSA 112.1

MR 71.8075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.10737

PM7_Total_Energy_ev -4105.43756

PM7_Electronic_Energy_ev -28355.23107

PM7_Dipole_Debye 18.80071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.218

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 328.83

PM7_COSMO_Volue_cubic_ang 367.74

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.218

PM7_Energy_Gap_ev 7.236

PM7_Global_Hardness_ev 3.618

PM7_Global_Softness_ev 0.2763957987838585

PM7_Chemical_Potential_ev -4.6

PM7_Electronigativity_ev 4.6

PM7_Back_Donation_Energy_ev -0.9045

PM7_Electrophilicity_ev 2.9242675511332226

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

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

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

InChI 1/C11H24NO7P/c1-5-11(14)19-10(8-13)9-18-20(15,16)17-7-6-12(2,3)4/h10,13H,5-9H2,1-4H3

InChI_3D 1S/C11H24NO7P/c1-5-11(14)19-10(8-13)9-18-20(15,16)17-7-6-12(2,3)4/h10,13H,5-9H2,1-4H3/p+1/t10-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,1,12,16,14,13,15,18,19,17,20/E:(2,3,4)(15,16)/CRV:12+1,15-1/rA:44cCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;;;s9s10;s3s4s5s7;;d1;;s9;s1s11;s8;s10;s13d15s18s19;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;/rC:;-1,-1.7321,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-.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;-3.5,.866,0;-.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;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;-.933,-.616,0;-.067,-1.116,0;3.5,2.366,0;3.5,1.366,0;2.5,2.366,0;2.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0;-3.75,1.299,0;

Duplicates ChEBI179166_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179166_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179166_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179166_s0.sdf

Formula	C₁₁H₂₄NO₇P
MW	313.29
InChIKey	UQKHQGLDMCRPFS-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	13
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	-1.15
logP	0.1403
PSA	112.1
MR	71.8075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.10737
PM7_Total_Energy_ev	-4105.43756
PM7_Electronic_Energy_ev	-28355.23107
PM7_Dipole_Debye	18.80071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.218
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	328.83
PM7_COSMO_Volue_cubic_ang	367.74
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.218
PM7_Energy_Gap_ev	7.236
PM7_Global_Hardness_ev	3.618
PM7_Global_Softness_ev	0.2763957987838585
PM7_Chemical_Potential_ev	-4.6
PM7_Electronigativity_ev	4.6
PM7_Back_Donation_Energy_ev	-0.9045
PM7_Electrophilicity_ev	2.9242675511332226
OPENEYE_Name	[(2~{R})-3-hydroxy-2-propanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CC)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	OC[C@@H](OC(=O)CC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C11H24NO7P/c1-5-11(14)19-10(8-13)9-18-20(15,16)17-7-6-12(2,3)4/h10,13H,5-9H2,1-4H3
InChI_3D	1S/C11H24NO7P/c1-5-11(14)19-10(8-13)9-18-20(15,16)17-7-6-12(2,3)4/h10,13H,5-9H2,1-4H3/p+1/t10-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,1,12,16,14,13,15,18,19,17,20/E:(2,3,4)(15,16)/CRV:12+1,15-1/rA:44cCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s7;;;s9s10;s3s4s5s7;;d1;;s9;s1s11;s8;s10;s13d15s18s19;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;/rC:;-1,-1.7321,0;5.5,1.866,0;4.5,.866,0;4.5,2.866,0;-.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;-3.5,.866,0;-.5,.866,0;1.5,1.866,0;-.5,1.866,0;.5,1.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;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;-.933,-.616,0;-.067,-1.116,0;3.5,2.366,0;3.5,1.366,0;2.5,2.366,0;2.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-2,1.866,0;-1.5,2.366,0;-1.5,.366,0;-3.75,1.299,0;
Duplicates	ChEBI179166_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179166_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179166_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179166_s0.sdf