CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16357_p0 (5583)

Formula C₆H₉N₃O₂

MW 155.16

InChIKey PIGOPELHGLPKLL-KZFATGLANA-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 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.69

logP -0.0047

PSA 81.14

MR 37.5822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.9355

PM7_Total_Energy_ev -2006.59751

PM7_Electronic_Energy_ev -10060.92068

PM7_Dipole_Debye 2.74157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.764

PM7_LUMO_Energy_ev 0.167

PM7_COSMO_Area_square_ang 180.83

PM7_COSMO_Volue_cubic_ang 184.44

PM7_Electron_Affinity_ev -0.167

PM7_Ionization_Energy_ev 9.764

PM7_Energy_Gap_ev 9.931

PM7_Global_Hardness_ev 4.9655

PM7_Global_Softness_ev 0.20138958815829222

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -1.241375

PM7_Electrophilicity_ev 2.318558277112073

OPENEYE_Name (2~{S})-2-amino-3-pyrazol-1-yl-propanoic acid

SMILES c1cnn(c1)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cn1cccn1)N

InChI 1/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/f/h10H

InChI_3D 1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1

AuxInfo 1/1/N:1,2,3,5,6,4,9,7,8,10,11/E:(10,11)/F:1,2,3,5,6,4,9,7,8,11,10/rA:20cCCCCCCNNNOOHHHHHHHHH/rB:s1;d1;;;s4s5;d2;s3s5s7;s6;d4;s4;s1;s2;s3;s5;s5;s6;s9;s9;s11;/rC:;-.3065,.9518,0;1.0015,0,0;2.9086,2.5187,0;2.2648,1.2595,0;3.2163,1.5672,0;.5008,1.5426,0;1.3133,.9518,0;4.1678,1.8749,0;3.5788,3.2609,0;1.9307,2.7279,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;3.3701,1.0914,0;4.2724,2.3638,0;4.5389,1.5398,0;1.7769,3.2037,0;

Duplicates ChEBI16357_p0;ChEBI165849_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16357_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16357_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16357_p0.sdf

Formula	C₆H₉N₃O₂
MW	155.16
InChIKey	PIGOPELHGLPKLL-KZFATGLANA-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	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.69
logP	-0.0047
PSA	81.14
MR	37.5822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.9355
PM7_Total_Energy_ev	-2006.59751
PM7_Electronic_Energy_ev	-10060.92068
PM7_Dipole_Debye	2.74157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.764
PM7_LUMO_Energy_ev	0.167
PM7_COSMO_Area_square_ang	180.83
PM7_COSMO_Volue_cubic_ang	184.44
PM7_Electron_Affinity_ev	-0.167
PM7_Ionization_Energy_ev	9.764
PM7_Energy_Gap_ev	9.931
PM7_Global_Hardness_ev	4.9655
PM7_Global_Softness_ev	0.20138958815829222
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-1.241375
PM7_Electrophilicity_ev	2.318558277112073
OPENEYE_Name	(2~{S})-2-amino-3-pyrazol-1-yl-propanoic acid
SMILES	c1cnn(c1)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cn1cccn1)N
InChI	1/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/f/h10H
InChI_3D	1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,4,9,7,8,10,11/E:(10,11)/F:1,2,3,5,6,4,9,7,8,11,10/rA:20cCCCCCCNNNOOHHHHHHHHH/rB:s1;d1;;;s4s5;d2;s3s5s7;s6;d4;s4;s1;s2;s3;s5;s5;s6;s9;s9;s11;/rC:;-.3065,.9518,0;1.0015,0,0;2.9086,2.5187,0;2.2648,1.2595,0;3.2163,1.5672,0;.5008,1.5426,0;1.3133,.9518,0;4.1678,1.8749,0;3.5788,3.2609,0;1.9307,2.7279,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;3.3701,1.0914,0;4.2724,2.3638,0;4.5389,1.5398,0;1.7769,3.2037,0;
Duplicates	ChEBI16357_p0;ChEBI165849_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16357_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16357_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16357_p0.sdf