CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102029_p7 (2188)

Formula C₃H₈N₃

MW 86.12

InChIKey QLHSRYWQIMHHEA-CGJFGDSQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 0.4648

PSA 54.66

MR 31.0505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.55474

PM7_Total_Energy_ev -1026.99393

PM7_Electronic_Energy_ev -4379.73786

PM7_Dipole_Debye 1.2093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.136

PM7_LUMO_Energy_ev -4.343

PM7_COSMO_Area_square_ang 119.94

PM7_COSMO_Volue_cubic_ang 107.34

PM7_Electron_Affinity_ev 4.343

PM7_Ionization_Energy_ev 14.136

PM7_Energy_Gap_ev 9.793

PM7_Global_Hardness_ev 4.8965

PM7_Global_Softness_ev 0.20422750944552232

PM7_Chemical_Potential_ev -9.2395

PM7_Electronigativity_ev 9.2395

PM7_Back_Donation_Energy_ev -1.224125

PM7_Electrophilicity_ev 8.717283799652813

OPENEYE_Name (2~{R})-2,3-dihydro-1~{H}-imidazol-1-ium-2-amine

SMILES C1=C[NH2+]C(N1)N

Canonical_SMILES N[C@@H]1NC=C[NH2+]1

InChI 1/C3H7N3/c4-3-5-1-2-6-3/h1-3,5-6H,4H2/p+1/fC3H8N3/h5H/q+1

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

AuxInfo 1/1/N:1,2,3,6,4,5/E:(1,2)(5,6)/F:2,1,3,6,5,4/rA:14cCCCNN+NHHHHHHHH/rB:d1;;s1s3;s2s3;s3;s1;s2;s3;s4;s5;s6;s6;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;2.226,.5437,0;-.2944,-.4041,0;-.7821,1.1062,0;1.5635,1.3847,0;1.2948,-.4048,0;.1653,1.9134,0;2.631,.8369,0;2.2774,.0463,0;.8349,1.9145,0;

Duplicates CHEMBL102029_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102029_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102029_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102029_p7.sdf

Formula	C₃H₈N₃
MW	86.12
InChIKey	QLHSRYWQIMHHEA-CGJFGDSQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	0.4648
PSA	54.66
MR	31.0505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.55474
PM7_Total_Energy_ev	-1026.99393
PM7_Electronic_Energy_ev	-4379.73786
PM7_Dipole_Debye	1.2093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.136
PM7_LUMO_Energy_ev	-4.343
PM7_COSMO_Area_square_ang	119.94
PM7_COSMO_Volue_cubic_ang	107.34
PM7_Electron_Affinity_ev	4.343
PM7_Ionization_Energy_ev	14.136
PM7_Energy_Gap_ev	9.793
PM7_Global_Hardness_ev	4.8965
PM7_Global_Softness_ev	0.20422750944552232
PM7_Chemical_Potential_ev	-9.2395
PM7_Electronigativity_ev	9.2395
PM7_Back_Donation_Energy_ev	-1.224125
PM7_Electrophilicity_ev	8.717283799652813
OPENEYE_Name	(2~{R})-2,3-dihydro-1~{H}-imidazol-1-ium-2-amine
SMILES	C1=C[NH2+]C(N1)N
Canonical_SMILES	N[C@@H]1NC=C[NH2+]1
InChI	1/C3H7N3/c4-3-5-1-2-6-3/h1-3,5-6H,4H2/p+1/fC3H8N3/h5H/q+1
InChI_3D	1S/C3H7N3/c4-3-5-1-2-6-3/h1-3,5-6H,4H2/p+1
AuxInfo	1/1/N:1,2,3,6,4,5/E:(1,2)(5,6)/F:2,1,3,6,5,4/rA:14cCCCNN+NHHHHHHHH/rB:d1;;s1s3;s2s3;s3;s1;s2;s3;s4;s5;s6;s6;s5;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;2.226,.5437,0;-.2944,-.4041,0;-.7821,1.1062,0;1.5635,1.3847,0;1.2948,-.4048,0;.1653,1.9134,0;2.631,.8369,0;2.2774,.0463,0;.8349,1.9145,0;
Duplicates	CHEMBL102029_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102029_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102029_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102029_p7.sdf