CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192272_s0_p7 (105906)

Formula C₁₃H₂₃NO₁₀P

MW 384.3

InChIKey UNJJBGNPUUVVFQ-STRDJYNPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.38

logP -0.5198

PSA 183.11

MR 84.9072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -559.67023

PM7_Total_Energy_ev -5228.15372

PM7_Electronic_Energy_ev -38665.19953

PM7_Dipole_Debye 9.23852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.193

PM7_LUMO_Energy_ev 2.869

PM7_COSMO_Area_square_ang 374.8

PM7_COSMO_Volue_cubic_ang 428.21

PM7_Electron_Affinity_ev -2.869

PM7_Ionization_Energy_ev 6.193

PM7_Energy_Gap_ev 9.062

PM7_Global_Hardness_ev 4.531

PM7_Global_Softness_ev 0.22070183182520414

PM7_Chemical_Potential_ev -1.662

PM7_Electronigativity_ev 1.662

PM7_Back_Donation_Energy_ev -1.13275

PM7_Electrophilicity_ev 0.3048161553740896

OPENEYE_Name (2~{R})-2-azaniumyl-3-[[(2~{R})-2-butanoyloxy-3-propanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate

SMILES C(=O)(CC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCC

Canonical_SMILES CCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O)COC(=O)CC

InChI 1/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/p-1/fC13H23NO10P/h14H/q-1

InChI_3D 1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/p+1/t9-,10-/m1/s1

AuxInfo 1/1/N:5,4,8,6,7,10,11,9,13,12,1,2,3,14,15,16,17,19,18,20,21,24,23,22,25/E:(17,18)(19,20)/F:m/E:m/rA:48cCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2;s5s7;;;;s3s9;s10s11;s12;d1;d2;d3;;s3;;s1s10;s2s13;s9;s11;d18s20s23s24;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;-1.2321,2.5981,0;4.366,7.2942,0;-1,-1.7321,0;-3.8301,4.0981,0;-.5,-.866,0;-2.0981,3.0981,0;-2.9641,3.5981,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;4,8.6603,0;1,0,0;-1.2321,1.5981,0;4.366,6.2942,0;1.134,5.6962,0;5.2321,7.7942,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-4.2631,4.3481,0;-.933,-.616,0;-.067,-1.116,0;-1.8481,3.5311,0;-2.3481,2.6651,0;-3.2141,3.1651,0;-2.7141,4.0311,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.067,8.0442,0;.933,2.3481,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;

Duplicates ChEBI192272_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192272_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192272_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192272_s0_p7.sdf

Formula	C₁₃H₂₃NO₁₀P
MW	384.3
InChIKey	UNJJBGNPUUVVFQ-STRDJYNPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.38
logP	-0.5198
PSA	183.11
MR	84.9072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-559.67023
PM7_Total_Energy_ev	-5228.15372
PM7_Electronic_Energy_ev	-38665.19953
PM7_Dipole_Debye	9.23852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.193
PM7_LUMO_Energy_ev	2.869
PM7_COSMO_Area_square_ang	374.8
PM7_COSMO_Volue_cubic_ang	428.21
PM7_Electron_Affinity_ev	-2.869
PM7_Ionization_Energy_ev	6.193
PM7_Energy_Gap_ev	9.062
PM7_Global_Hardness_ev	4.531
PM7_Global_Softness_ev	0.22070183182520414
PM7_Chemical_Potential_ev	-1.662
PM7_Electronigativity_ev	1.662
PM7_Back_Donation_Energy_ev	-1.13275
PM7_Electrophilicity_ev	0.3048161553740896
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[[(2~{R})-2-butanoyloxy-3-propanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILES	C(=O)(CC)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCC
Canonical_SMILES	CCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](C(=O)O)[NH3+])O)COC(=O)CC
InChI	1/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/p-1/fC13H23NO10P/h14H/q-1
InChI_3D	1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/p+1/t9-,10-/m1/s1
AuxInfo	1/1/N:5,4,8,6,7,10,11,9,13,12,1,2,3,14,15,16,17,19,18,20,21,24,23,22,25/E:(17,18)(19,20)/F:m/E:m/rA:48cCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s2;s5s7;;;;s3s9;s10s11;s12;d1;d2;d3;;s3;;s1s10;s2s13;s9;s11;d18s20s23s24;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;-1.2321,2.5981,0;4.366,7.2942,0;-1,-1.7321,0;-3.8301,4.0981,0;-.5,-.866,0;-2.0981,3.0981,0;-2.9641,3.5981,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;3.5,7.7942,0;.5,2.5981,0;4,8.6603,0;1,0,0;-1.2321,1.5981,0;4.366,6.2942,0;1.134,5.6962,0;5.2321,7.7942,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-3.5801,4.5311,0;-4.0801,3.6651,0;-4.2631,4.3481,0;-.933,-.616,0;-.067,-1.116,0;-1.8481,3.5311,0;-2.3481,2.6651,0;-3.2141,3.1651,0;-2.7141,4.0311,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.067,8.0442,0;.933,2.3481,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;
Duplicates	ChEBI192272_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192272_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192272_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192272_s0_p7.sdf