CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194816 (108001)

Formula C₉H₉N₃

MW 159.19

InChIKey UIYKQBXRFZCXFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

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 1.52

logP 2.0357

PSA 43.84

MR 47.9684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.70568

PM7_Total_Energy_ev -1783.96716

PM7_Electronic_Energy_ev -9776.40679

PM7_Dipole_Debye 0.98463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 189.16

PM7_COSMO_Volue_cubic_ang 190.12

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -4.3585

PM7_Electronigativity_ev 4.3585

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 2.420864311201733

OPENEYE_Name 2-pyrazol-1-ylaniline

SMILES c1ccc(c(c1)n2cccn2)N

Canonical_SMILES Nc1ccccc1n1cccn1

InChI 1/C9H9N3/c10-8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,10H2

InChI_3D 1S/C9H9N3/c10-8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,10H2

AuxInfo 1/0/N:2,1,5,4,3,6,7,9,8,12,10,11/rA:21nCCCCCCCCCNNNHHHHHHHHH/rB:d1;s1;s2;;s5;d5;d3;d4s8;d6;s7s8s10;s9;s1;s2;s3;s4;s5;s6;s7;s12;s12;/rC:3.4238,2.5508,0;4.1699,1.8849,0;2.4723,2.243,0;3.9624,.9014,0;;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;3.0088,.5837,0;.5008,1.5426,0;1.3133,.9518,0;2.8024,-.3948,0;3.527,3.04,0;4.645,2.0409,0;2.1007,2.5776,0;4.3355,.5685,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;3.1745,-.7288,0;2.3271,-.55,0;

Duplicates ChEBI194816

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194816.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194816.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194816.sdf

Formula	C₉H₉N₃
MW	159.19
InChIKey	UIYKQBXRFZCXFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
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	1.52
logP	2.0357
PSA	43.84
MR	47.9684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.70568
PM7_Total_Energy_ev	-1783.96716
PM7_Electronic_Energy_ev	-9776.40679
PM7_Dipole_Debye	0.98463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	189.16
PM7_COSMO_Volue_cubic_ang	190.12
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-4.3585
PM7_Electronigativity_ev	4.3585
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	2.420864311201733
OPENEYE_Name	2-pyrazol-1-ylaniline
SMILES	c1ccc(c(c1)n2cccn2)N
Canonical_SMILES	Nc1ccccc1n1cccn1
InChI	1/C9H9N3/c10-8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,10H2
InChI_3D	1S/C9H9N3/c10-8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,10H2
AuxInfo	1/0/N:2,1,5,4,3,6,7,9,8,12,10,11/rA:21nCCCCCCCCCNNNHHHHHHHHH/rB:d1;s1;s2;;s5;d5;d3;d4s8;d6;s7s8s10;s9;s1;s2;s3;s4;s5;s6;s7;s12;s12;/rC:3.4238,2.5508,0;4.1699,1.8849,0;2.4723,2.243,0;3.9624,.9014,0;;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;3.0088,.5837,0;.5008,1.5426,0;1.3133,.9518,0;2.8024,-.3948,0;3.527,3.04,0;4.645,2.0409,0;2.1007,2.5776,0;4.3355,.5685,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;3.1745,-.7288,0;2.3271,-.55,0;
Duplicates	ChEBI194816
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194816.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194816.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194816.sdf