CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16357_p7 (5584)

Formula C₆H₉N₃O₂

MW 155.16

InChIKey PIGOPELHGLPKLL-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

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 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.32

logP -1.4218

PSA 82.76

MR 38.8399

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.18983

PM7_Total_Energy_ev -2005.84589

PM7_Electronic_Energy_ev -10035.66128

PM7_Dipole_Debye 9.64017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.53

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 178.64

PM7_COSMO_Volue_cubic_ang 177.69

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 9.53

PM7_Energy_Gap_ev 9.229

PM7_Global_Hardness_ev 4.6145

PM7_Global_Softness_ev 0.21670820240546104

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -1.153625

PM7_Electrophilicity_ev 2.6180669899230686

OPENEYE_Name (2~{S})-2-azaniumyl-3-pyrazol-1-yl-propanoate

SMILES c1cnn(c1)CC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](Cn1cccn1)[NH3+]

InChI 1/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/f/h7H

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

AuxInfo 1/1/N:1,2,3,5,6,4,9,7,8,10,11/E:(10,11)/F:m/E:m/rA:20cCCCCCCNNN+OO-HHHHHHHHH/rB:s1;d1;;;s4s5;d2;s3s5s7;s6;d4;s4;s1;s2;s3;s5;s5;s6;s9;s9;s9;/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;1.9307,2.7279,0;3.5788,3.2609,0;-.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;4.3216,1.3991,0;4.0139,2.3506,0;4.6435,2.0287,0;

Duplicates ChEBI16357_p7;ChEBI57747;ChEBI165849_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16357_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16357_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16357_p7.sdf

Formula	C₆H₉N₃O₂
MW	155.16
InChIKey	PIGOPELHGLPKLL-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
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	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.32
logP	-1.4218
PSA	82.76
MR	38.8399
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.18983
PM7_Total_Energy_ev	-2005.84589
PM7_Electronic_Energy_ev	-10035.66128
PM7_Dipole_Debye	9.64017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.53
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	178.64
PM7_COSMO_Volue_cubic_ang	177.69
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	9.53
PM7_Energy_Gap_ev	9.229
PM7_Global_Hardness_ev	4.6145
PM7_Global_Softness_ev	0.21670820240546104
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-1.153625
PM7_Electrophilicity_ev	2.6180669899230686
OPENEYE_Name	(2~{S})-2-azaniumyl-3-pyrazol-1-yl-propanoate
SMILES	c1cnn(c1)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](Cn1cccn1)[NH3+]
InChI	1/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/f/h7H
InChI_3D	1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/p+1/t5-/m0/s1
AuxInfo	1/1/N:1,2,3,5,6,4,9,7,8,10,11/E:(10,11)/F:m/E:m/rA:20cCCCCCCNNN+OO-HHHHHHHHH/rB:s1;d1;;;s4s5;d2;s3s5s7;s6;d4;s4;s1;s2;s3;s5;s5;s6;s9;s9;s9;/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;1.9307,2.7279,0;3.5788,3.2609,0;-.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;4.3216,1.3991,0;4.0139,2.3506,0;4.6435,2.0287,0;
Duplicates	ChEBI16357_p7;ChEBI57747;ChEBI165849_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16357_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16357_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16357_p7.sdf