CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183720_t1 (98502)

Formula C₈H₁₄N₂O

MW 154.21

InChIKey LJLSQPRMLDARKG-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 1.0109

PSA 37.79

MR 45.5847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.73272

PM7_Total_Energy_ev -1838.41261

PM7_Electronic_Energy_ev -10332.08562

PM7_Dipole_Debye 6.75021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev 0.41

PM7_COSMO_Area_square_ang 197.57

PM7_COSMO_Volue_cubic_ang 205.8

PM7_Electron_Affinity_ev -0.41

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 8.749

PM7_Global_Hardness_ev 4.3745

PM7_Global_Softness_ev 0.22859755400617213

PM7_Chemical_Potential_ev -3.9645

PM7_Electronigativity_ev 3.9645

PM7_Back_Donation_Energy_ev -1.093625

PM7_Electrophilicity_ev 1.7964636244142187

OPENEYE_Name 5-~{tert}-butyl-2-methyl-1~{H}-pyrazol-3-one

SMILES c1(cc(=O)n([nH]1)C)C(C)(C)C

Canonical_SMILES Cn1[nH]c(cc1=O)C(C)(C)C

InChI 1/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5,9H,1-4H3

InChI_3D 1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5,9H,1-4H3

AuxInfo 1/0/N:4,5,6,7,3,1,2,8,9,10,11/E:(1,2,3)/rA:25nCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1s2;;;;;s1s4s5s6;s1;s2s7s9;d2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;/rC:1.0015,0,0;-.3065,.9518,0;;2.8381,-.8302,0;1.2187,-2.0038,0;2.6152,-2.2267,0;.4993,2.5426,0;2.0284,-1.417,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.2944,-.4041,0;2.5447,-.4253,0;3.1315,-1.2351,0;3.243,-.5368,0;.9253,-1.599,0;.8138,-2.2972,0;1.5121,-2.4087,0;3.0201,-1.9333,0;2.2104,-2.5201,0;2.9086,-2.6316,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;1.789,1.1056,0;

Duplicates ChEBI183720_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183720_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183720_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183720_t1.sdf

Formula	C₈H₁₄N₂O
MW	154.21
InChIKey	LJLSQPRMLDARKG-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	1.0109
PSA	37.79
MR	45.5847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.73272
PM7_Total_Energy_ev	-1838.41261
PM7_Electronic_Energy_ev	-10332.08562
PM7_Dipole_Debye	6.75021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	0.41
PM7_COSMO_Area_square_ang	197.57
PM7_COSMO_Volue_cubic_ang	205.8
PM7_Electron_Affinity_ev	-0.41
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	8.749
PM7_Global_Hardness_ev	4.3745
PM7_Global_Softness_ev	0.22859755400617213
PM7_Chemical_Potential_ev	-3.9645
PM7_Electronigativity_ev	3.9645
PM7_Back_Donation_Energy_ev	-1.093625
PM7_Electrophilicity_ev	1.7964636244142187
OPENEYE_Name	5-~{tert}-butyl-2-methyl-1~{H}-pyrazol-3-one
SMILES	c1(cc(=O)n([nH]1)C)C(C)(C)C
Canonical_SMILES	Cn1[nH]c(cc1=O)C(C)(C)C
InChI	1/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5,9H,1-4H3
InChI_3D	1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5,9H,1-4H3
AuxInfo	1/0/N:4,5,6,7,3,1,2,8,9,10,11/E:(1,2,3)/rA:25nCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1s2;;;;;s1s4s5s6;s1;s2s7s9;d2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;/rC:1.0015,0,0;-.3065,.9518,0;;2.8381,-.8302,0;1.2187,-2.0038,0;2.6152,-2.2267,0;.4993,2.5426,0;2.0284,-1.417,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-.2944,-.4041,0;2.5447,-.4253,0;3.1315,-1.2351,0;3.243,-.5368,0;.9253,-1.599,0;.8138,-2.2972,0;1.5121,-2.4087,0;3.0201,-1.9333,0;2.2104,-2.5201,0;2.9086,-2.6316,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;1.789,1.1056,0;
Duplicates	ChEBI183720_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183720_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183720_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183720_t1.sdf