CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24773_s0_p0_t0 (7468)

Formula C₆H₇N₂O₃

MW 155.13

InChIKey CKEOJBZADKPSKC-QIFKZQQZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP -0.3881

PSA 89.11

MR 37.064

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.69141

PM7_Total_Energy_ev -2091.2114

PM7_Electronic_Energy_ev -9752.56516

PM7_Dipole_Debye 6.86228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.431

PM7_LUMO_Energy_ev 3.604

PM7_COSMO_Area_square_ang 174.92

PM7_COSMO_Volue_cubic_ang 172.47

PM7_Electron_Affinity_ev -3.604

PM7_Ionization_Energy_ev 5.431

PM7_Energy_Gap_ev 9.035

PM7_Global_Hardness_ev 4.5175

PM7_Global_Softness_ev 0.22136137244050913

PM7_Chemical_Potential_ev -0.9135

PM7_Electronigativity_ev 0.9135

PM7_Back_Donation_Energy_ev -1.129375

PM7_Electrophilicity_ev 0.09236106806862203

OPENEYE_Name (2~{S})-2-hydroxy-3-imidazol-3-ium-1-id-4-yl-propanoate

SMILES c1c([nH+]c[n-]1)CC(C(=O)[O-])O

Canonical_SMILES O[C@H](C(=O)O)Cc1c[nH]c[nH]1

InChI 1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H2,7,8,10,11)/p-1/fC6H7N2O3/h8H/q-1

InChI_3D 1S/C6H9N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,7-9H,1H2,(H,10,11)/t5-/m0/s1

AuxInfo 1/6/N:5,1,2,3,6,4,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:18cCCCCCCN-N+O-OOHHHHHHH/rB:;d1;;s3;s4s5;s1s2;d2s3;s4;d4;s6;s1;s2;s5;s5;s6;s8;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.9029,1.2084,0;-3.3683,2.8559,0;-1.9002,2.5204,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-2.2349,2.8918,0;

Duplicates ChEBI24773_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24773_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24773_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24773_s0_p0_t0.sdf

Formula	C₆H₇N₂O₃
MW	155.13
InChIKey	CKEOJBZADKPSKC-QIFKZQQZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	-0.3881
PSA	89.11
MR	37.064
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.69141
PM7_Total_Energy_ev	-2091.2114
PM7_Electronic_Energy_ev	-9752.56516
PM7_Dipole_Debye	6.86228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.431
PM7_LUMO_Energy_ev	3.604
PM7_COSMO_Area_square_ang	174.92
PM7_COSMO_Volue_cubic_ang	172.47
PM7_Electron_Affinity_ev	-3.604
PM7_Ionization_Energy_ev	5.431
PM7_Energy_Gap_ev	9.035
PM7_Global_Hardness_ev	4.5175
PM7_Global_Softness_ev	0.22136137244050913
PM7_Chemical_Potential_ev	-0.9135
PM7_Electronigativity_ev	0.9135
PM7_Back_Donation_Energy_ev	-1.129375
PM7_Electrophilicity_ev	0.09236106806862203
OPENEYE_Name	(2~{S})-2-hydroxy-3-imidazol-3-ium-1-id-4-yl-propanoate
SMILES	c1c([nH+]c[n-]1)CC(C(=O)[O-])O
Canonical_SMILES	O[C@H](C(=O)O)Cc1c[nH]c[nH]1
InChI	1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H2,7,8,10,11)/p-1/fC6H7N2O3/h8H/q-1
InChI_3D	1S/C6H9N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,7-9H,1H2,(H,10,11)/t5-/m0/s1
AuxInfo	1/6/N:5,1,2,3,6,4,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:18cCCCCCCN-N+O-OOHHHHHHH/rB:;d1;;s3;s4s5;s1s2;d2s3;s4;d4;s6;s1;s2;s5;s5;s6;s8;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.9029,1.2084,0;-3.3683,2.8559,0;-1.9002,2.5204,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-2.2349,2.8918,0;
Duplicates	ChEBI24773_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24773_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24773_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24773_s0_p0_t0.sdf