CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16426_t1 (5636)

Formula C₆H₇N₂O₅P

MW 218.11

InChIKey YCFFMSOLUMRAMD-HIXQQZDANA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.76

logP -0.3694

PSA 122.32

MR 45.4398

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.55111

PM7_Total_Energy_ev -2858.19792

PM7_Electronic_Energy_ev -13946.39263

PM7_Dipole_Debye 18.10601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.114

PM7_LUMO_Energy_ev 5.92

PM7_COSMO_Area_square_ang 211.76

PM7_COSMO_Volue_cubic_ang 216.88

PM7_Electron_Affinity_ev -5.92

PM7_Ionization_Energy_ev 0.114

PM7_Energy_Gap_ev 6.034

PM7_Global_Hardness_ev 3.017

PM7_Global_Softness_ev 0.3314550878355983

PM7_Chemical_Potential_ev 2.903

PM7_Electronigativity_ev -2.903

PM7_Back_Donation_Energy_ev -0.75425

PM7_Electrophilicity_ev 1.3966537951607556

OPENEYE_Name [3-(1~{H}-imidazol-5-yl)-2-oxo-propyl] phosphate

SMILES c1c([nH]cn1)CC(=O)COP(=O)([O-])[O-]

Canonical_SMILES O=C(Cc1cnc[nH]1)COP(=O)(O)O

InChI 1/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2/fC6H7N2O5P/h8H/q-2

InChI_3D 1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)

AuxInfo 1/1/N:5,1,6,2,3,4,8,7,9,10,11,12,13,14/E:(10,11,12)/F:m/E:m/rA:21nCCCCCCNNOOO-O-OPHHHHHHH/rB:;d1;;s3s4;s4;s2s3;s1d2;d4;;;;s6;d10s11s12s13;s1;s2;s5;s5;s6;s6;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2089,1.5692,0;-1.2577,1.2606,0;-2.9517,.8998,0;.5007,1.5426,0;1.0014,0,0;-2.4171,2.5473,0;-5.1804,-1.1085,0;-5.1069,.3038,0;-3.7681,-1.1819,0;-3.6946,.2304,0;-4.4375,-.4391,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.617,.5283,0;-3.2864,1.2712,0;.4999,2.0426,0;

Duplicates ChEBI16426_t1;ChEBI57766_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16426_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16426_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16426_t1.sdf

Formula	C₆H₇N₂O₅P
MW	218.11
InChIKey	YCFFMSOLUMRAMD-HIXQQZDANA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.76
logP	-0.3694
PSA	122.32
MR	45.4398
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.55111
PM7_Total_Energy_ev	-2858.19792
PM7_Electronic_Energy_ev	-13946.39263
PM7_Dipole_Debye	18.10601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.114
PM7_LUMO_Energy_ev	5.92
PM7_COSMO_Area_square_ang	211.76
PM7_COSMO_Volue_cubic_ang	216.88
PM7_Electron_Affinity_ev	-5.92
PM7_Ionization_Energy_ev	0.114
PM7_Energy_Gap_ev	6.034
PM7_Global_Hardness_ev	3.017
PM7_Global_Softness_ev	0.3314550878355983
PM7_Chemical_Potential_ev	2.903
PM7_Electronigativity_ev	-2.903
PM7_Back_Donation_Energy_ev	-0.75425
PM7_Electrophilicity_ev	1.3966537951607556
OPENEYE_Name	[3-(1~{H}-imidazol-5-yl)-2-oxo-propyl] phosphate
SMILES	c1c([nH]cn1)CC(=O)COP(=O)([O-])[O-]
Canonical_SMILES	O=C(Cc1cnc[nH]1)COP(=O)(O)O
InChI	1/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2/fC6H7N2O5P/h8H/q-2
InChI_3D	1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)
AuxInfo	1/1/N:5,1,6,2,3,4,8,7,9,10,11,12,13,14/E:(10,11,12)/F:m/E:m/rA:21nCCCCCCNNOOO-O-OPHHHHHHH/rB:;d1;;s3s4;s4;s2s3;s1d2;d4;;;;s6;d10s11s12s13;s1;s2;s5;s5;s6;s6;s7;/rC:;1.3131,.9519,0;-.3065,.9519,0;-2.2089,1.5692,0;-1.2577,1.2606,0;-2.9517,.8998,0;.5007,1.5426,0;1.0014,0,0;-2.4171,2.5473,0;-5.1804,-1.1085,0;-5.1069,.3038,0;-3.7681,-1.1819,0;-3.6946,.2304,0;-4.4375,-.4391,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.617,.5283,0;-3.2864,1.2712,0;.4999,2.0426,0;
Duplicates	ChEBI16426_t1;ChEBI57766_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16426_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16426_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16426_t1.sdf