CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16426_t0 (5635)

Formula C₆H₉N₂O₅P

MW 220.12

InChIKey YCFFMSOLUMRAMD-PWGQLVACNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.77

logP -0.3694

PSA 122.32

MR 45.4398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.48775

PM7_Total_Energy_ev -2885.54246

PM7_Electronic_Energy_ev -14588.91879

PM7_Dipole_Debye 7.17768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 216.45

PM7_COSMO_Volue_cubic_ang 224.57

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 9.572

PM7_Global_Hardness_ev 4.786

PM7_Global_Softness_ev 0.20894274968658588

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -1.1965

PM7_Electrophilicity_ev 2.4777371500208942

OPENEYE_Name [3-(1~{H}-imidazol-4-yl)-2-oxo-propyl] dihydrogen phosphate

SMILES c1c(nc[nH]1)CC(=O)COP(=O)(O)O

Canonical_SMILES O=C(Cc1c[nH]cn1)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)/f/h7,10-11H

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:5,1,6,2,3,4,8,7,9,11,12,10,13,14/E:(10,11)/rA:23nCCCCCCNNOOOOOPHHHHHHHHH/rB:;d1;;s3s4;s4;d2s3;s1s2;d4;;;;s6;d10s11s12s13;s1;s2;s5;s5;s6;s6;s8;s11;s12;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;-.2824,-1.7601,0;-.4657,-3.4825,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;.7509,-6.2247,0;-.5687,-5.7161,0;1.2594,-4.9051,0;-.0602,-4.3965,0;.3454,-5.3106,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.0087,-3.2797,0;-.9227,-3.6852,0;.8064,1.0907,0;-.6217,-6.2133,0;1.3124,-4.4079,0;

Duplicates ChEBI16426_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16426_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16426_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16426_t0.sdf

Formula	C₆H₉N₂O₅P
MW	220.12
InChIKey	YCFFMSOLUMRAMD-PWGQLVACNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.77
logP	-0.3694
PSA	122.32
MR	45.4398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.48775
PM7_Total_Energy_ev	-2885.54246
PM7_Electronic_Energy_ev	-14588.91879
PM7_Dipole_Debye	7.17768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	216.45
PM7_COSMO_Volue_cubic_ang	224.57
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	9.572
PM7_Global_Hardness_ev	4.786
PM7_Global_Softness_ev	0.20894274968658588
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-1.1965
PM7_Electrophilicity_ev	2.4777371500208942
OPENEYE_Name	[3-(1~{H}-imidazol-4-yl)-2-oxo-propyl] dihydrogen phosphate
SMILES	c1c(nc[nH]1)CC(=O)COP(=O)(O)O
Canonical_SMILES	O=C(Cc1c[nH]cn1)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)/f/h7,10-11H
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:5,1,6,2,3,4,8,7,9,11,12,10,13,14/E:(10,11)/rA:23nCCCCCCNNOOOOOPHHHHHHHHH/rB:;d1;;s3s4;s4;d2s3;s1s2;d4;;;;s6;d10s11s12s13;s1;s2;s5;s5;s6;s6;s8;s11;s12;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;-.2824,-1.7601,0;-.4657,-3.4825,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;.7509,-6.2247,0;-.5687,-5.7161,0;1.2594,-4.9051,0;-.0602,-4.3965,0;.3454,-5.3106,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.0087,-3.2797,0;-.9227,-3.6852,0;.8064,1.0907,0;-.6217,-6.2133,0;1.3124,-4.4079,0;
Duplicates	ChEBI16426_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16426_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16426_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16426_t0.sdf