CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178586_s0 (94708)

Formula C₁₁H₂₂NO₇P

MW 311.27

InChIKey SMXIWOJKKJRNEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 42

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 -0.92

logP -0.0837

PSA 112.1

MR 71.3335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.59341

PM7_Total_Energy_ev -4077.45723

PM7_Electronic_Energy_ev -27698.77571

PM7_Dipole_Debye 18.76897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.227

PM7_LUMO_Energy_ev -0.975

PM7_COSMO_Area_square_ang 325.29

PM7_COSMO_Volue_cubic_ang 369.41

PM7_Electron_Affinity_ev 0.975

PM7_Ionization_Energy_ev 8.227

PM7_Energy_Gap_ev 7.252

PM7_Global_Hardness_ev 3.626

PM7_Global_Softness_ev 0.27578599007170435

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -0.9065

PM7_Electrophilicity_ev 2.919084528405957

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

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

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

InChI 1/C11H22NO7P/c1-5-11(14)19-10(8-13)9-18-20(15,16)17-7-6-12(2,3)4/h5,10,13H,1,6-9H2,2-4H3

InChI_3D 1S/C11H22NO7P/c1-5-11(14)19-10(8-13)9-18-20(15,16)17-7-6-12(2,3)4/h5,10,13H,1,6-9H2,2-4H3/p+1/t10-/m1/s1

AuxInfo 1/0/N:1,4,5,6,2,7,8,9,10,11,3,12,16,14,13,15,18,19,17,20/E:(2,3,4)(15,16)/CRV:12+1,15-1/rA:42cCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s7;;;s9s10;s4s5s6s7;;d3;;s9;s3s11;s8;s10;s13d15s18s19;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;/rC:;1,0,0;1.5,.866,0;9.9282,-2.2679,0;8.5622,-2.634,0;9.5622,-.9019,0;8.1962,-1.2679,0;7.3301,-.7679,0;2.134,2.2321,0;3.866,1.2321,0;3,1.7321,0;9.0622,-1.7679,0;5.0981,-.634,0;1,1.7321,0;6.0981,1.0981,0;1.2679,2.7321,0;2.5,.866,0;6.4641,-.2679,0;4.7321,.7321,0;5.5981,.2321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;10.1782,-1.8349,0;9.6782,-2.701,0;10.3612,-2.5179,0;8.9952,-2.884,0;8.1292,-2.384,0;8.3122,-3.067,0;9.1292,-.6519,0;9.9952,-1.1519,0;9.8122,-.4689,0;7.9462,-1.701,0;8.4462,-.8349,0;7.5801,-.3349,0;7.0801,-1.201,0;2.384,2.6651,0;1.884,1.799,0;3.616,.799,0;4.116,1.6651,0;3.25,2.1651,0;1.2679,3.2321,0;

Duplicates ChEBI178586_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178586_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178586_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178586_s0.sdf

Formula	C₁₁H₂₂NO₇P
MW	311.27
InChIKey	SMXIWOJKKJRNEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	42
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	-0.92
logP	-0.0837
PSA	112.1
MR	71.3335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.59341
PM7_Total_Energy_ev	-4077.45723
PM7_Electronic_Energy_ev	-27698.77571
PM7_Dipole_Debye	18.76897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.227
PM7_LUMO_Energy_ev	-0.975
PM7_COSMO_Area_square_ang	325.29
PM7_COSMO_Volue_cubic_ang	369.41
PM7_Electron_Affinity_ev	0.975
PM7_Ionization_Energy_ev	8.227
PM7_Energy_Gap_ev	7.252
PM7_Global_Hardness_ev	3.626
PM7_Global_Softness_ev	0.27578599007170435
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-0.9065
PM7_Electrophilicity_ev	2.919084528405957
OPENEYE_Name	[(2~{R})-3-hydroxy-2-prop-2-enoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C=CC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	OC[C@@H](OC(=O)C=C)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C11H22NO7P/c1-5-11(14)19-10(8-13)9-18-20(15,16)17-7-6-12(2,3)4/h5,10,13H,1,6-9H2,2-4H3
InChI_3D	1S/C11H22NO7P/c1-5-11(14)19-10(8-13)9-18-20(15,16)17-7-6-12(2,3)4/h5,10,13H,1,6-9H2,2-4H3/p+1/t10-/m1/s1
AuxInfo	1/0/N:1,4,5,6,2,7,8,9,10,11,3,12,16,14,13,15,18,19,17,20/E:(2,3,4)(15,16)/CRV:12+1,15-1/rA:42cCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s7;;;s9s10;s4s5s6s7;;d3;;s9;s3s11;s8;s10;s13d15s18s19;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s16;/rC:;1,0,0;1.5,.866,0;9.9282,-2.2679,0;8.5622,-2.634,0;9.5622,-.9019,0;8.1962,-1.2679,0;7.3301,-.7679,0;2.134,2.2321,0;3.866,1.2321,0;3,1.7321,0;9.0622,-1.7679,0;5.0981,-.634,0;1,1.7321,0;6.0981,1.0981,0;1.2679,2.7321,0;2.5,.866,0;6.4641,-.2679,0;4.7321,.7321,0;5.5981,.2321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;10.1782,-1.8349,0;9.6782,-2.701,0;10.3612,-2.5179,0;8.9952,-2.884,0;8.1292,-2.384,0;8.3122,-3.067,0;9.1292,-.6519,0;9.9952,-1.1519,0;9.8122,-.4689,0;7.9462,-1.701,0;8.4462,-.8349,0;7.5801,-.3349,0;7.0801,-1.201,0;2.384,2.6651,0;1.884,1.799,0;3.616,.799,0;4.116,1.6651,0;3.25,2.1651,0;1.2679,3.2321,0;
Duplicates	ChEBI178586_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178586_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178586_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178586_s0.sdf