CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194881 (108070)

Formula C₁₀H₁₁N₃

MW 173.22

InChIKey WEFJHPBVOKVCLZ-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 1.35

logP 2.2505

PSA 43.84

MR 53.3294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.44728

PM7_Total_Energy_ev -1934.11944

PM7_Electronic_Energy_ev -10887.17552

PM7_Dipole_Debye 0.72244

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.987

PM7_LUMO_Energy_ev 0.339

PM7_COSMO_Area_square_ang 213.24

PM7_COSMO_Volue_cubic_ang 214.31

PM7_Electron_Affinity_ev -0.339

PM7_Ionization_Energy_ev 7.987

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -3.824

PM7_Electronigativity_ev 3.824

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 1.7563026663463848

OPENEYE_Name 4-(1-methylpyrazol-3-yl)aniline

SMILES c1cc(ccc1c2ccn(n2)C)N

Canonical_SMILES Nc1ccc(cc1)c1ccn(n1)C

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

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

AuxInfo 1/0/N:10,1,2,3,4,5,6,7,8,9,13,11,12/E:(2,3)(4,5)/rA:24nCCCCCCCCCCNNNHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5s7;;d9;s6s10s11;s8;s1;s2;s3;s4;s5;s6;s10;s10;s10;s13;s13;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-.3065,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-4.4926,1.8548,0;-4.2253,2.6785,0;

Duplicates ChEBI194881

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194881.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194881.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194881.sdf

Formula	C₁₀H₁₁N₃
MW	173.22
InChIKey	WEFJHPBVOKVCLZ-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	1.35
logP	2.2505
PSA	43.84
MR	53.3294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.44728
PM7_Total_Energy_ev	-1934.11944
PM7_Electronic_Energy_ev	-10887.17552
PM7_Dipole_Debye	0.72244
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.987
PM7_LUMO_Energy_ev	0.339
PM7_COSMO_Area_square_ang	213.24
PM7_COSMO_Volue_cubic_ang	214.31
PM7_Electron_Affinity_ev	-0.339
PM7_Ionization_Energy_ev	7.987
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-3.824
PM7_Electronigativity_ev	3.824
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	1.7563026663463848
OPENEYE_Name	4-(1-methylpyrazol-3-yl)aniline
SMILES	c1cc(ccc1c2ccn(n2)C)N
Canonical_SMILES	Nc1ccc(cc1)c1ccn(n1)C
InChI	1/C10H11N3/c1-13-7-6-10(12-13)8-2-4-9(11)5-3-8/h2-7H,11H2,1H3
InChI_3D	1S/C10H11N3/c1-13-7-6-10(12-13)8-2-4-9(11)5-3-8/h2-7H,11H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,6,7,8,9,13,11,12/E:(2,3)(4,5)/rA:24nCCCCCCCCCCNNNHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5s7;;d9;s6s10s11;s8;s1;s2;s3;s4;s5;s6;s10;s10;s10;s13;s13;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-.3065,.9518,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-4.1211,2.1895,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-4.4926,1.8548,0;-4.2253,2.6785,0;
Duplicates	ChEBI194881
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194881.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194881.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194881.sdf