CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102029_p0 (2187)

Formula C₃H₇N₃

MW 85.11

InChIKey QLHSRYWQIMHHEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 0.2506

PSA 50.08

MR 30.0878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.15654

PM7_Total_Energy_ev -1020.23262

PM7_Electronic_Energy_ev -4164.60683

PM7_Dipole_Debye 1.27084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.444

PM7_LUMO_Energy_ev 1.459

PM7_COSMO_Area_square_ang 118.26

PM7_COSMO_Volue_cubic_ang 105.4

PM7_Electron_Affinity_ev -1.459

PM7_Ionization_Energy_ev 7.444

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -2.9925

PM7_Electronigativity_ev 2.9925

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 1.005847045939571

OPENEYE_Name 2,3-dihydro-1~{H}-imidazol-2-amine

SMILES C1=CNC(N1)N

Canonical_SMILES N[C@@H]1NC=CN1

InChI 1/C3H7N3/c4-3-5-1-2-6-3/h1-3,5-6H,4H2

InChI_3D 1S/C3H7N3/c4-3-5-1-2-6-3/h1-3,5-6H,4H2

AuxInfo 1/0/N:1,2,3,6,4,5/E:(1,2)(5,6)/rA:13nCCCNNNHHHHHHH/rB:d1;;s1s3;s2s3;s3;s1;s2;s3;s4;s5;s6;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;1.814,1.8174,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7695,.7478,0;1.2948,-.4048,0;.4999,2.0426,0;1.5644,2.2507,0;2.314,1.8169,0;

Duplicates CHEMBL102029_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102029_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102029_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102029_p0.sdf

Formula	C₃H₇N₃
MW	85.11
InChIKey	QLHSRYWQIMHHEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	0.2506
PSA	50.08
MR	30.0878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.15654
PM7_Total_Energy_ev	-1020.23262
PM7_Electronic_Energy_ev	-4164.60683
PM7_Dipole_Debye	1.27084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.444
PM7_LUMO_Energy_ev	1.459
PM7_COSMO_Area_square_ang	118.26
PM7_COSMO_Volue_cubic_ang	105.4
PM7_Electron_Affinity_ev	-1.459
PM7_Ionization_Energy_ev	7.444
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-2.9925
PM7_Electronigativity_ev	2.9925
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	1.005847045939571
OPENEYE_Name	2,3-dihydro-1~{H}-imidazol-2-amine
SMILES	C1=CNC(N1)N
Canonical_SMILES	N[C@@H]1NC=CN1
InChI	1/C3H7N3/c4-3-5-1-2-6-3/h1-3,5-6H,4H2
InChI_3D	1S/C3H7N3/c4-3-5-1-2-6-3/h1-3,5-6H,4H2
AuxInfo	1/0/N:1,2,3,6,4,5/E:(1,2)(5,6)/rA:13nCCCNNNHHHHHHH/rB:d1;;s1s3;s2s3;s3;s1;s2;s3;s4;s5;s6;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;1.814,1.8174,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7695,.7478,0;1.2948,-.4048,0;.4999,2.0426,0;1.5644,2.2507,0;2.314,1.8169,0;
Duplicates	CHEMBL102029_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102029_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102029_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102029_p0.sdf