CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32529_s0_p7_t0 (10318)

Formula C₆H₉N₃O₂

MW 155.16

InChIKey DSRHIWCGJHREMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.9

logP -1.1588

PSA 88.04

MR 47.3432

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.38993

PM7_Total_Energy_ev -1974.8157

PM7_Electronic_Energy_ev -9442.57764

PM7_Dipole_Debye 7.25395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -5.115

PM7_COSMO_Area_square_ang 173.82

PM7_COSMO_Volue_cubic_ang 175.38

PM7_Electron_Affinity_ev 5.115

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 4.218

PM7_Global_Hardness_ev 2.109

PM7_Global_Softness_ev 0.474158368895211

PM7_Chemical_Potential_ev -7.224

PM7_Electronigativity_ev 7.224

PM7_Back_Donation_Energy_ev -0.52725

PM7_Electrophilicity_ev 12.372256045519203

OPENEYE_Name (2~{S})-2-amino-3-imidazol-4-ylium-4-yl-propanoate

SMILES C1=NC=N[C+]1CC(C(=O)[O-])N

Canonical_SMILES N[C@H](C(=O)O)C[C@@H]1C=NC=N1

InChI 1/C6H7N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2

InChI_3D 1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-5H,1,7H2,(H,10,11)/t4-,5+/m1/s1

AuxInfo 1/0/N:5,1,2,3,6,4,9,8,7,10,11/E:(10,11)/CRV:4+1,10-1/rA:18cCCC+CCCNNNO-OHHHHHHH/rB:;s1;;s3;s4s5;d2s3;d1s2;s6;s4;d4;s1;s2;s5;s5;s6;s9;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-3.16,1.8779,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-3.5315,1.5431,0;-3.2642,2.3669,0;

Duplicates ChEBI32529_s0_p7_t0;ChEBI32530_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32529_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32529_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32529_s0_p7_t0.sdf

Formula	C₆H₉N₃O₂
MW	155.16
InChIKey	DSRHIWCGJHREMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.9
logP	-1.1588
PSA	88.04
MR	47.3432
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.38993
PM7_Total_Energy_ev	-1974.8157
PM7_Electronic_Energy_ev	-9442.57764
PM7_Dipole_Debye	7.25395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-5.115
PM7_COSMO_Area_square_ang	173.82
PM7_COSMO_Volue_cubic_ang	175.38
PM7_Electron_Affinity_ev	5.115
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	4.218
PM7_Global_Hardness_ev	2.109
PM7_Global_Softness_ev	0.474158368895211
PM7_Chemical_Potential_ev	-7.224
PM7_Electronigativity_ev	7.224
PM7_Back_Donation_Energy_ev	-0.52725
PM7_Electrophilicity_ev	12.372256045519203
OPENEYE_Name	(2~{S})-2-amino-3-imidazol-4-ylium-4-yl-propanoate
SMILES	C1=NC=N[C+]1CC(C(=O)[O-])N
Canonical_SMILES	N[C@H](C(=O)O)C[C@@H]1C=NC=N1
InChI	1/C6H7N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2
InChI_3D	1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-5H,1,7H2,(H,10,11)/t4-,5+/m1/s1
AuxInfo	1/0/N:5,1,2,3,6,4,9,8,7,10,11/E:(10,11)/CRV:4+1,10-1/rA:18cCCC+CCCNNNO-OHHHHHHH/rB:;s1;;s3;s4s5;d2s3;d1s2;s6;s4;d4;s1;s2;s5;s5;s6;s9;s9;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-1.2577,1.2606,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-3.16,1.8779,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-3.5315,1.5431,0;-3.2642,2.3669,0;
Duplicates	ChEBI32529_s0_p7_t0;ChEBI32530_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32529_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32529_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32529_s0_p7_t0.sdf