CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195144_t1 (108341)

Formula C₇H₁₂N₂O

MW 140.18

InChIKey UAHDLZGBBMTCBN-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 1.0005

PSA 48.65

MR 40.6834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.86924

PM7_Total_Energy_ev -1688.5995

PM7_Electronic_Energy_ev -8848.23625

PM7_Dipole_Debye 6.95545

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.5

PM7_LUMO_Energy_ev 0.47

PM7_COSMO_Area_square_ang 178.03

PM7_COSMO_Volue_cubic_ang 182.95

PM7_Electron_Affinity_ev -0.47

PM7_Ionization_Energy_ev 8.5

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -4.015

PM7_Electronigativity_ev 4.015

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 1.7971265328874024

OPENEYE_Name 5-~{tert}-butyl-1,2-dihydropyrazol-3-one

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

Canonical_SMILES CC(c1[nH][nH]c(=O)c1)(C)C

InChI 1/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H,1-3H3,(H2,8,9,10)/f/h8-9H

InChI_3D 1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H,1-3H3,(H2,8,9,10)

AuxInfo 1/1/N:4,5,6,3,1,2,7,8,9,10/E:(1,2,3)/F:m/E:m/rA:22nCCCCCCCNNOHHHHHHHHHHHH/rB:;d1s2;;;;s1s4s5s6;s1;s2s8;d2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:1.0015,0,0;-.3065,.9518,0;;2.8381,-.8302,0;1.2187,-2.0038,0;2.6152,-2.2267,0;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;1.789,1.1056,0;.5,2.0426,0;

Duplicates ChEBI195144_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195144_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195144_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195144_t1.sdf

Formula	C₇H₁₂N₂O
MW	140.18
InChIKey	UAHDLZGBBMTCBN-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	1.0005
PSA	48.65
MR	40.6834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.86924
PM7_Total_Energy_ev	-1688.5995
PM7_Electronic_Energy_ev	-8848.23625
PM7_Dipole_Debye	6.95545
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.5
PM7_LUMO_Energy_ev	0.47
PM7_COSMO_Area_square_ang	178.03
PM7_COSMO_Volue_cubic_ang	182.95
PM7_Electron_Affinity_ev	-0.47
PM7_Ionization_Energy_ev	8.5
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-4.015
PM7_Electronigativity_ev	4.015
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	1.7971265328874024
OPENEYE_Name	5-~{tert}-butyl-1,2-dihydropyrazol-3-one
SMILES	c1(cc(=O)[nH][nH]1)C(C)(C)C
Canonical_SMILES	CC(c1[nH][nH]c(=O)c1)(C)C
InChI	1/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H,1-3H3,(H2,8,9,10)/f/h8-9H
InChI_3D	1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H,1-3H3,(H2,8,9,10)
AuxInfo	1/1/N:4,5,6,3,1,2,7,8,9,10/E:(1,2,3)/F:m/E:m/rA:22nCCCCCCCNNOHHHHHHHHHHHH/rB:;d1s2;;;;s1s4s5s6;s1;s2s8;d2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;/rC:1.0015,0,0;-.3065,.9518,0;;2.8381,-.8302,0;1.2187,-2.0038,0;2.6152,-2.2267,0;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;1.789,1.1056,0;.5,2.0426,0;
Duplicates	ChEBI195144_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195144_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195144_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195144_t1.sdf