CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38879 (12529)

Formula C₉H₈N₂

MW 144.18

InChIKey WITMXBRCQWOZPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 1.8723

PSA 17.82

MR 43.564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.3293

PM7_Total_Energy_ev -1584.19473

PM7_Electronic_Energy_ev -8177.40934

PM7_Dipole_Debye 2.28134

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 179.89

PM7_COSMO_Volue_cubic_ang 177.81

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.596

PM7_Global_Hardness_ev 4.298

PM7_Global_Softness_ev 0.23266635644485809

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -1.0745

PM7_Electrophilicity_ev 2.7454820846905537

OPENEYE_Name 1-phenylpyrazole

SMILES c1ccc(cc1)n2cccn2

Canonical_SMILES c1ccc(cc1)n1cccn1

InChI 1/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H

InChI_3D 1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,10,11/E:(2,3)(5,6)/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;;s6;d6;d4s5;d7;s8s9s10;s1;s2;s3;s4;s5;s6;s7;s8;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;

Duplicates ChEBI38879

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38879.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38879.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38879.sdf

Formula	C₉H₈N₂
MW	144.18
InChIKey	WITMXBRCQWOZPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	1.8723
PSA	17.82
MR	43.564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.3293
PM7_Total_Energy_ev	-1584.19473
PM7_Electronic_Energy_ev	-8177.40934
PM7_Dipole_Debye	2.28134
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	179.89
PM7_COSMO_Volue_cubic_ang	177.81
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.596
PM7_Global_Hardness_ev	4.298
PM7_Global_Softness_ev	0.23266635644485809
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-1.0745
PM7_Electrophilicity_ev	2.7454820846905537
OPENEYE_Name	1-phenylpyrazole
SMILES	c1ccc(cc1)n2cccn2
Canonical_SMILES	c1ccc(cc1)n1cccn1
InChI	1/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H
InChI_3D	1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,10,11/E:(2,3)(5,6)/rA:19nCCCCCCCCCNNHHHHHHHH/rB:d1;s1;s2;d3;;s6;d6;d4s5;d7;s8s9s10;s1;s2;s3;s4;s5;s6;s7;s8;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-.7821,1.1061,0;1.2949,-.4049,0;
Duplicates	ChEBI38879
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38879.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38879.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38879.sdf