CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27487_s0_p0_t0 (7636)

Formula C₆H₈N₂O₃

MW 156.14

InChIKey CKEOJBZADKPSKC-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.45

logP -0.3881

PSA 89.11

MR 37.064

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.67858

PM7_Total_Energy_ev -2102.68432

PM7_Electronic_Energy_ev -9961.02425

PM7_Dipole_Debye 4.7085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -0.078

PM7_COSMO_Area_square_ang 178.66

PM7_COSMO_Volue_cubic_ang 176.03

PM7_Electron_Affinity_ev 0.078

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 9.298

PM7_Global_Hardness_ev 4.649

PM7_Global_Softness_ev 0.21510002151000215

PM7_Chemical_Potential_ev -4.727

PM7_Electronigativity_ev 4.727

PM7_Back_Donation_Energy_ev -1.16225

PM7_Electrophilicity_ev 2.4031543342654333

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

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)/f/h8,10H

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:5,1,2,3,6,4,7,8,11,10,9/rA:19cCCCCCCN-N+OOOHHHHHHHH/rB:;d1;;s3;s4s5;s1s2;d2s3;d4;s4;s6;s1;s2;s5;s5;s6;s8;s10;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;-3.3683,2.8559,0;-3.9029,1.2084,0;-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;-4.3785,1.3628,0;-2.2349,2.8918,0;

Duplicates ChEBI27487_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27487_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27487_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27487_s0_p0_t0.sdf

Formula	C₆H₈N₂O₃
MW	156.14
InChIKey	CKEOJBZADKPSKC-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.45
logP	-0.3881
PSA	89.11
MR	37.064
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.67858
PM7_Total_Energy_ev	-2102.68432
PM7_Electronic_Energy_ev	-9961.02425
PM7_Dipole_Debye	4.7085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-0.078
PM7_COSMO_Area_square_ang	178.66
PM7_COSMO_Volue_cubic_ang	176.03
PM7_Electron_Affinity_ev	0.078
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	9.298
PM7_Global_Hardness_ev	4.649
PM7_Global_Softness_ev	0.21510002151000215
PM7_Chemical_Potential_ev	-4.727
PM7_Electronigativity_ev	4.727
PM7_Back_Donation_Energy_ev	-1.16225
PM7_Electrophilicity_ev	2.4031543342654333
OPENEYE_Name	(2~{S})-2-hydroxy-3-imidazol-3-ium-1-id-4-yl-propanoic acid
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)/f/h8,10H
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:5,1,2,3,6,4,7,8,11,10,9/rA:19cCCCCCCN-N+OOOHHHHHHHH/rB:;d1;;s3;s4s5;s1s2;d2s3;d4;s4;s6;s1;s2;s5;s5;s6;s8;s10;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;-3.3683,2.8559,0;-3.9029,1.2084,0;-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;-4.3785,1.3628,0;-2.2349,2.8918,0;
Duplicates	ChEBI27487_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27487_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27487_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27487_s0_p0_t0.sdf