CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24773_s0_p7_t0 (7470)

Formula C₆H₇N₂O₃

MW 155.13

InChIKey ACZFBYCNAVEFLC-PWOBNNQBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

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 -0.6023

PSA 86.21

MR 36.1013

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.04182

PM7_Total_Energy_ev -2091.40886

PM7_Electronic_Energy_ev -9744.56831

PM7_Dipole_Debye 11.48603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.9

PM7_LUMO_Energy_ev 3.628

PM7_COSMO_Area_square_ang 173.59

PM7_COSMO_Volue_cubic_ang 172.08

PM7_Electron_Affinity_ev -3.628

PM7_Ionization_Energy_ev 4.9

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -0.636

PM7_Electronigativity_ev 0.636

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 0.04743151969981238

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

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

Canonical_SMILES O[C@H](C(=O)O)Cc1c[nH]cn1

InChI 1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/fC6H7N2O3/h7H/q-1

InChI_3D 1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1

AuxInfo 1/1/N:5,1,2,3,6,4,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:18cCCCCCCNNO-OOHHHHHHH/rB:;d1;;s3;s4s5;s1s2;d2s3;s4;d4;s6;s1;s2;s5;s5;s6;s11;s7;/rC:;1.6196,0,0;.3065,-.9519,0;-1.4601,-3.3766,0;-.2824,-1.7601,0;-.8712,-2.5684,0;.8072,.5907,0;1.3079,-.9519,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-1.6795,-1.9795,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-2.1365,-2.1823,0;.8064,1.0907,0;

Duplicates ChEBI24773_s0_p7_t0;ChEBI27487_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24773_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24773_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24773_s0_p7_t0.sdf

Formula	C₆H₇N₂O₃
MW	155.13
InChIKey	ACZFBYCNAVEFLC-PWOBNNQBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
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	-0.6023
PSA	86.21
MR	36.1013
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.04182
PM7_Total_Energy_ev	-2091.40886
PM7_Electronic_Energy_ev	-9744.56831
PM7_Dipole_Debye	11.48603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.9
PM7_LUMO_Energy_ev	3.628
PM7_COSMO_Area_square_ang	173.59
PM7_COSMO_Volue_cubic_ang	172.08
PM7_Electron_Affinity_ev	-3.628
PM7_Ionization_Energy_ev	4.9
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-0.636
PM7_Electronigativity_ev	0.636
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	0.04743151969981238
OPENEYE_Name	(2~{S})-2-hydroxy-3-(1~{H}-imidazol-4-yl)propanoate
SMILES	c1c(nc[nH]1)CC(C(=O)[O-])O
Canonical_SMILES	O[C@H](C(=O)O)Cc1c[nH]cn1
InChI	1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/fC6H7N2O3/h7H/q-1
InChI_3D	1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1
AuxInfo	1/1/N:5,1,2,3,6,4,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:18cCCCCCCNNO-OOHHHHHHH/rB:;d1;;s3;s4s5;s1s2;d2s3;s4;d4;s6;s1;s2;s5;s5;s6;s11;s7;/rC:;1.6196,0,0;.3065,-.9519,0;-1.4601,-3.3766,0;-.2824,-1.7601,0;-.8712,-2.5684,0;.8072,.5907,0;1.3079,-.9519,0;-1.0546,-4.2907,0;-2.4545,-3.2708,0;-1.6795,-1.9795,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-2.1365,-2.1823,0;.8064,1.0907,0;
Duplicates	ChEBI24773_s0_p7_t0;ChEBI27487_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24773_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24773_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024750-0000024999/ChEBI24773_s0_p7_t0.sdf