CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183720_t0 (98501)

Formula C₈H₁₄N₂O

MW 154.21

InChIKey QTLHXZDNJCSMMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 0.6241

PSA 32.67

MR 52.218

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.80257

PM7_Total_Energy_ev -1839.1138

PM7_Electronic_Energy_ev -10331.85706

PM7_Dipole_Debye 2.89039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 197.34

PM7_COSMO_Volue_cubic_ang 205.36

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 9.315

PM7_Global_Hardness_ev 4.6575

PM7_Global_Softness_ev 0.2147074610842727

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.164375

PM7_Electrophilicity_ev 2.143584782608696

OPENEYE_Name 5-~{tert}-butyl-2-methyl-4~{H}-pyrazol-3-one

SMILES C1(=NN(C(=O)C1)C)C(C)(C)C

Canonical_SMILES O=C1CC(=NN1C)C(C)(C)C

InChI 1/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3

InChI_3D 1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3

AuxInfo 1/0/N:4,5,6,7,3,1,2,8,9,10,11/E:(1,2,3)/rA:25nCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;s1s2;;;;;s1s4s5s6;d1;s2s7s9;d2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-.3065,.9518,0;1.0015,0,0;;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;2.2648,1.2595,0;-1.9711,1.4919,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.0518,-.4973,0;-.4893,-.1031,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;

Duplicates ChEBI183720_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183720_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183720_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183720_t0.sdf

Formula	C₈H₁₄N₂O
MW	154.21
InChIKey	QTLHXZDNJCSMMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	0.6241
PSA	32.67
MR	52.218
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.80257
PM7_Total_Energy_ev	-1839.1138
PM7_Electronic_Energy_ev	-10331.85706
PM7_Dipole_Debye	2.89039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	197.34
PM7_COSMO_Volue_cubic_ang	205.36
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	9.315
PM7_Global_Hardness_ev	4.6575
PM7_Global_Softness_ev	0.2147074610842727
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.164375
PM7_Electrophilicity_ev	2.143584782608696
OPENEYE_Name	5-~{tert}-butyl-2-methyl-4~{H}-pyrazol-3-one
SMILES	C1(=NN(C(=O)C1)C)C(C)(C)C
Canonical_SMILES	O=C1CC(=NN1C)C(C)(C)C
InChI	1/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3
InChI_3D	1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3
AuxInfo	1/0/N:4,5,6,7,3,1,2,8,9,10,11/E:(1,2,3)/rA:25nCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;s1s2;;;;;s1s4s5s6;d1;s2s7s9;d2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-.3065,.9518,0;1.0015,0,0;;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;2.2648,1.2595,0;-1.9711,1.4919,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.0518,-.4973,0;-.4893,-.1031,0;-1.8041,.3864,0;-2.7553,.695,0;-2.434,.0651,0;-2.138,2.5974,0;-1.1869,2.2888,0;-1.5081,2.9187,0;-3.0766,1.3249,0;-2.7679,2.2761,0;-3.3978,1.9548,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;
Duplicates	ChEBI183720_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183720_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183720_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183720_t0.sdf