CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32530_s0_t1 (10319)

Formula C₆H₈N₃O₂

MW 154.15

InChIKey HNDVDQJCIGZPNO-IWNSZCSSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.62

logP 0.0644

PSA 92

MR 37.6469

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.13476

PM7_Total_Energy_ev -1996.27491

PM7_Electronic_Energy_ev -9763.44722

PM7_Dipole_Debye 3.47592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.338

PM7_LUMO_Energy_ev 4.208

PM7_COSMO_Area_square_ang 175.48

PM7_COSMO_Volue_cubic_ang 176.14

PM7_Electron_Affinity_ev -4.208

PM7_Ionization_Energy_ev 5.338

PM7_Energy_Gap_ev 9.546

PM7_Global_Hardness_ev 4.773

PM7_Global_Softness_ev 0.20951183741881416

PM7_Chemical_Potential_ev -0.565

PM7_Electronigativity_ev 0.565

PM7_Back_Donation_Energy_ev -1.19325

PM7_Electrophilicity_ev 0.033440708150010476

OPENEYE_Name (2~{S})-2-amino-3-(1~{H}-imidazol-5-yl)propanoate

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

Canonical_SMILES N[C@H](C(=O)O)Cc1cnc[nH]1

InChI 1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/fC6H8N3O2/h9H/q-1

InChI_3D 1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

AuxInfo 1/1/N:5,1,2,3,6,4,9,7,8,10,11/E:(10,11)/F:m/E:m/rA:19cCCCCCCNNNO-OHHHHHHHH/rB:;d1;;s3;s4s5;s1d2;s2s3;s6;s4;d4;s1;s5;s5;s6;s9;s9;s2;s8;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-3.5315,1.5431,0;-3.2642,2.3669,0;1.7888,1.1058,0;.4999,2.0426,0;

Duplicates ChEBI32530_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32530_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32530_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32530_s0_t1.sdf

Formula	C₆H₈N₃O₂
MW	154.15
InChIKey	HNDVDQJCIGZPNO-IWNSZCSSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.62
logP	0.0644
PSA	92
MR	37.6469
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.13476
PM7_Total_Energy_ev	-1996.27491
PM7_Electronic_Energy_ev	-9763.44722
PM7_Dipole_Debye	3.47592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.338
PM7_LUMO_Energy_ev	4.208
PM7_COSMO_Area_square_ang	175.48
PM7_COSMO_Volue_cubic_ang	176.14
PM7_Electron_Affinity_ev	-4.208
PM7_Ionization_Energy_ev	5.338
PM7_Energy_Gap_ev	9.546
PM7_Global_Hardness_ev	4.773
PM7_Global_Softness_ev	0.20951183741881416
PM7_Chemical_Potential_ev	-0.565
PM7_Electronigativity_ev	0.565
PM7_Back_Donation_Energy_ev	-1.19325
PM7_Electrophilicity_ev	0.033440708150010476
OPENEYE_Name	(2~{S})-2-amino-3-(1~{H}-imidazol-5-yl)propanoate
SMILES	c1c([nH]cn1)CC(C(=O)[O-])N
Canonical_SMILES	N[C@H](C(=O)O)Cc1cnc[nH]1
InChI	1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/fC6H8N3O2/h9H/q-1
InChI_3D	1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
AuxInfo	1/1/N:5,1,2,3,6,4,9,7,8,10,11/E:(10,11)/F:m/E:m/rA:19cCCCCCCNNNO-OHHHHHHHH/rB:;d1;;s3;s4s5;s1d2;s2s3;s6;s4;d4;s1;s5;s5;s6;s9;s9;s2;s8;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-3.5315,1.5431,0;-3.2642,2.3669,0;1.7888,1.1058,0;.4999,2.0426,0;
Duplicates	ChEBI32530_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32530_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32530_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32530_s0_t1.sdf