CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195104 (108299)

Formula C₆H₁₀N₂

MW 110.16

InChIKey HNOQAFMOBRWDKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

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 0.79

logP 1.0369

PSA 17.82

MR 33.421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.24747

PM7_Total_Energy_ev -1243.71964

PM7_Electronic_Energy_ev -5977.41747

PM7_Dipole_Debye 2.82129

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.163

PM7_LUMO_Energy_ev 1.017

PM7_COSMO_Area_square_ang 157.97

PM7_COSMO_Volue_cubic_ang 150.71

PM7_Electron_Affinity_ev -1.017

PM7_Ionization_Energy_ev 9.163

PM7_Energy_Gap_ev 10.18

PM7_Global_Hardness_ev 5.09

PM7_Global_Softness_ev 0.19646365422396855

PM7_Chemical_Potential_ev -4.073

PM7_Electronigativity_ev 4.073

PM7_Back_Donation_Energy_ev -1.2725

PM7_Electrophilicity_ev 1.629600098231827

OPENEYE_Name 1,3,5-trimethylpyrazole

SMILES c1c(nn(c1C)C)C

Canonical_SMILES Cc1cc(n(n1)C)C

InChI 1/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3

InChI_3D 1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3

AuxInfo 1/0/N:4,5,6,1,2,3,7,8/rA:18nCCCCCCNNHHHHHHHHHH/rB:s1;d1;s2;s3;;d2;s3s6s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;/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;-.2944,-.4041,0;-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;

Duplicates ChEBI195104

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195104.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195104.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195104.sdf

Formula	C₆H₁₀N₂
MW	110.16
InChIKey	HNOQAFMOBRWDKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
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	0.79
logP	1.0369
PSA	17.82
MR	33.421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.24747
PM7_Total_Energy_ev	-1243.71964
PM7_Electronic_Energy_ev	-5977.41747
PM7_Dipole_Debye	2.82129
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.163
PM7_LUMO_Energy_ev	1.017
PM7_COSMO_Area_square_ang	157.97
PM7_COSMO_Volue_cubic_ang	150.71
PM7_Electron_Affinity_ev	-1.017
PM7_Ionization_Energy_ev	9.163
PM7_Energy_Gap_ev	10.18
PM7_Global_Hardness_ev	5.09
PM7_Global_Softness_ev	0.19646365422396855
PM7_Chemical_Potential_ev	-4.073
PM7_Electronigativity_ev	4.073
PM7_Back_Donation_Energy_ev	-1.2725
PM7_Electrophilicity_ev	1.629600098231827
OPENEYE_Name	1,3,5-trimethylpyrazole
SMILES	c1c(nn(c1C)C)C
Canonical_SMILES	Cc1cc(n(n1)C)C
InChI	1/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3
InChI_3D	1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3
AuxInfo	1/0/N:4,5,6,1,2,3,7,8/rA:18nCCCCCCNNHHHHHHHHHH/rB:s1;d1;s2;s3;;d2;s3s6s7;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;/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;-.2944,-.4041,0;-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;
Duplicates	ChEBI195104
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195104.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195104.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195104.sdf