CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195137 (108333)

Formula C₆H₁₁N₃

MW 125.17

InChIKey SSDGMKHZMNTWLS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 1.2003

PSA 43.84

MR 37.8254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.48651

PM7_Total_Energy_ev -1443.19928

PM7_Electronic_Energy_ev -7377.16824

PM7_Dipole_Debye 2.93626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.588

PM7_LUMO_Energy_ev 1.171

PM7_COSMO_Area_square_ang 168.11

PM7_COSMO_Volue_cubic_ang 164.76

PM7_Electron_Affinity_ev -1.171

PM7_Ionization_Energy_ev 7.588

PM7_Energy_Gap_ev 8.759

PM7_Global_Hardness_ev 4.3795

PM7_Global_Softness_ev 0.22833656810138145

PM7_Chemical_Potential_ev -3.2085

PM7_Electronigativity_ev 3.2085

PM7_Back_Donation_Energy_ev -1.094875

PM7_Electrophilicity_ev 1.175302231989953

OPENEYE_Name 1,3,5-trimethylpyrazol-4-amine

SMILES c1(c(nn(c1C)C)C)N

Canonical_SMILES Cc1nn(c(c1N)C)C

InChI 1/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3

InChI_3D 1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3

AuxInfo 1/0/N:4,5,6,2,3,1,9,7,8/rA:20nCCCCCCNNNHHHHHHHHHHH/rB:s1;d1;s2;s3;;d2;s3s6s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s9;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-.3861,-1.2653,0;-1.086,-.7553,0;

Duplicates ChEBI195137

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195137.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195137.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195137.sdf

Formula	C₆H₁₁N₃
MW	125.17
InChIKey	SSDGMKHZMNTWLS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	1.2003
PSA	43.84
MR	37.8254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.48651
PM7_Total_Energy_ev	-1443.19928
PM7_Electronic_Energy_ev	-7377.16824
PM7_Dipole_Debye	2.93626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.588
PM7_LUMO_Energy_ev	1.171
PM7_COSMO_Area_square_ang	168.11
PM7_COSMO_Volue_cubic_ang	164.76
PM7_Electron_Affinity_ev	-1.171
PM7_Ionization_Energy_ev	7.588
PM7_Energy_Gap_ev	8.759
PM7_Global_Hardness_ev	4.3795
PM7_Global_Softness_ev	0.22833656810138145
PM7_Chemical_Potential_ev	-3.2085
PM7_Electronigativity_ev	3.2085
PM7_Back_Donation_Energy_ev	-1.094875
PM7_Electrophilicity_ev	1.175302231989953
OPENEYE_Name	1,3,5-trimethylpyrazol-4-amine
SMILES	c1(c(nn(c1C)C)C)N
Canonical_SMILES	Cc1nn(c(c1N)C)C
InChI	1/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3
InChI_3D	1S/C6H11N3/c1-4-6(7)5(2)9(3)8-4/h7H2,1-3H3
AuxInfo	1/0/N:4,5,6,2,3,1,9,7,8/rA:20nCCCCCCNNNHHHHHHHHHHH/rB:s1;d1;s2;s3;;d2;s3s6s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;s9;/rC:;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-.5888,-.8082,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-.3861,-1.2653,0;-1.086,-.7553,0;
Duplicates	ChEBI195137
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195137.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195137.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195137.sdf