CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195144_t0 (108340)

Formula C₇H₁₂N₂O

MW 140.18

InChIKey VDNOHRWEOSDGQX-BGGKNDAXNA-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 0.6728

PSA 41.46

MR 47.3167

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.33916

PM7_Total_Energy_ev -1689.40402

PM7_Electronic_Energy_ev -8846.92349

PM7_Dipole_Debye 3.39316

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.583

PM7_LUMO_Energy_ev 0.049

PM7_COSMO_Area_square_ang 177.57

PM7_COSMO_Volue_cubic_ang 182.57

PM7_Electron_Affinity_ev -0.049

PM7_Ionization_Energy_ev 9.583

PM7_Energy_Gap_ev 9.632

PM7_Global_Hardness_ev 4.816

PM7_Global_Softness_ev 0.20764119601328904

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -1.204

PM7_Electrophilicity_ev 2.359249273255814

OPENEYE_Name 3-~{tert}-butyl-1,4-dihydropyrazol-5-one

SMILES C1(=NNC(=O)C1)C(C)(C)C

Canonical_SMILES CC(C1=NNC(=O)C1)(C)C

InChI 1/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,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:;s1s2;;;;s1s4s5s6;d1;s2s8;d2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;/rC:-.3065,.9518,0;1.0015,0,0;;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-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;1.789,1.1056,0;

Duplicates ChEBI195144_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195144_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195144_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195144_t0.sdf

Formula	C₇H₁₂N₂O
MW	140.18
InChIKey	VDNOHRWEOSDGQX-BGGKNDAXNA-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	0.6728
PSA	41.46
MR	47.3167
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.33916
PM7_Total_Energy_ev	-1689.40402
PM7_Electronic_Energy_ev	-8846.92349
PM7_Dipole_Debye	3.39316
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.583
PM7_LUMO_Energy_ev	0.049
PM7_COSMO_Area_square_ang	177.57
PM7_COSMO_Volue_cubic_ang	182.57
PM7_Electron_Affinity_ev	-0.049
PM7_Ionization_Energy_ev	9.583
PM7_Energy_Gap_ev	9.632
PM7_Global_Hardness_ev	4.816
PM7_Global_Softness_ev	0.20764119601328904
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-1.204
PM7_Electrophilicity_ev	2.359249273255814
OPENEYE_Name	3-~{tert}-butyl-1,4-dihydropyrazol-5-one
SMILES	C1(=NNC(=O)C1)C(C)(C)C
Canonical_SMILES	CC(C1=NNC(=O)C1)(C)C
InChI	1/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,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:;s1s2;;;;s1s4s5s6;d1;s2s8;d2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s9;/rC:-.3065,.9518,0;1.0015,0,0;;-2.2797,.5407,0;-1.6624,2.4431,0;-2.9223,1.8005,0;-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;1.789,1.1056,0;
Duplicates	ChEBI195144_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195144_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195144_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195144_t0.sdf