CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183500 (98317)

Formula C₁₀H₁₁N₃

MW 173.22

InChIKey KCYRMURRLLYLPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

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 1.72

logP 2.2505

PSA 43.84

MR 53.3294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.23509

PM7_Total_Energy_ev -1933.82211

PM7_Electronic_Energy_ev -10996.5136

PM7_Dipole_Debye 4.60865

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 212.13

PM7_COSMO_Volue_cubic_ang 214.97

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 8.471

PM7_Global_Hardness_ev 4.2355

PM7_Global_Softness_ev 0.23609963404556722

PM7_Chemical_Potential_ev -4.1225

PM7_Electronigativity_ev 4.1225

PM7_Back_Donation_Energy_ev -1.058875

PM7_Electrophilicity_ev 2.0062573781135637

OPENEYE_Name 2-methyl-5-phenyl-pyrazol-3-amine

SMILES c1ccc(cc1)c2cc(n(n2)C)N

Canonical_SMILES Cn1nc(cc1N)c1ccccc1

InChI 1/C10H11N3/c1-13-10(11)7-9(12-13)8-5-3-2-4-6-8/h2-7H,11H2,1H3

InChI_3D 1S/C10H11N3/c1-13-10(11)7-9(12-13)8-5-3-2-4-6-8/h2-7H,11H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,6,7,8,9,13,11,12/E:(3,4)(5,6)/rA:24nCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d6;;d8;s9s10s11;s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s13;s13;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates ChEBI183500

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183500.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183500.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183500.sdf

Formula	C₁₀H₁₁N₃
MW	173.22
InChIKey	KCYRMURRLLYLPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
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	1.72
logP	2.2505
PSA	43.84
MR	53.3294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.23509
PM7_Total_Energy_ev	-1933.82211
PM7_Electronic_Energy_ev	-10996.5136
PM7_Dipole_Debye	4.60865
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	212.13
PM7_COSMO_Volue_cubic_ang	214.97
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	8.471
PM7_Global_Hardness_ev	4.2355
PM7_Global_Softness_ev	0.23609963404556722
PM7_Chemical_Potential_ev	-4.1225
PM7_Electronigativity_ev	4.1225
PM7_Back_Donation_Energy_ev	-1.058875
PM7_Electrophilicity_ev	2.0062573781135637
OPENEYE_Name	2-methyl-5-phenyl-pyrazol-3-amine
SMILES	c1ccc(cc1)c2cc(n(n2)C)N
Canonical_SMILES	Cn1nc(cc1N)c1ccccc1
InChI	1/C10H11N3/c1-13-10(11)7-9(12-13)8-5-3-2-4-6-8/h2-7H,11H2,1H3
InChI_3D	1S/C10H11N3/c1-13-10(11)7-9(12-13)8-5-3-2-4-6-8/h2-7H,11H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,6,7,8,9,13,11,12/E:(3,4)(5,6)/rA:24nCCCCCCCCCCNNNHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6s7;d6;;d8;s9s10s11;s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s13;s13;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	ChEBI183500
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183500.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183500.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183500.sdf