CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194807_t0 (107992)

Formula C₁₀H₉FN₂O

MW 192.19

InChIKey VJVFAPBCFDWAEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

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 2.8

logP 1.4389

PSA 32.67

MR 58.253

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.80151

PM7_Total_Energy_ev -2482.12604

PM7_Electronic_Energy_ev -12983.73166

PM7_Dipole_Debye 4.80406

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 214.43

PM7_COSMO_Volue_cubic_ang 219.17

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -4.614

PM7_Electronigativity_ev 4.614

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 2.4697211136890953

OPENEYE_Name 2-(4-fluorophenyl)-5-methyl-4~{H}-pyrazol-3-one

SMILES c1cc(ccc1N2C(=O)CC(=N2)C)F

Canonical_SMILES O=C1CC(=NN1c1ccc(cc1)F)C

InChI 1/C10H9FN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3

InChI_3D 1S/C10H9FN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3

AuxInfo 1/0/N:10,3,4,1,2,9,7,6,5,8,14,11,12,13/E:(2,3)(4,5)/rA:23nCCCCCCCCCCNNOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s7;d7;s5s8s11;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s10;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;.0518,-.4973,0;-.4893,-.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;

Duplicates ChEBI194807_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194807_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194807_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194807_t0.sdf

Formula	C₁₀H₉FN₂O
MW	192.19
InChIKey	VJVFAPBCFDWAEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
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	2.8
logP	1.4389
PSA	32.67
MR	58.253
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.80151
PM7_Total_Energy_ev	-2482.12604
PM7_Electronic_Energy_ev	-12983.73166
PM7_Dipole_Debye	4.80406
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	214.43
PM7_COSMO_Volue_cubic_ang	219.17
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-4.614
PM7_Electronigativity_ev	4.614
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	2.4697211136890953
OPENEYE_Name	2-(4-fluorophenyl)-5-methyl-4~{H}-pyrazol-3-one
SMILES	c1cc(ccc1N2C(=O)CC(=N2)C)F
Canonical_SMILES	O=C1CC(=NN1c1ccc(cc1)F)C
InChI	1/C10H9FN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3
InChI_3D	1S/C10H9FN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3
AuxInfo	1/0/N:10,3,4,1,2,9,7,6,5,8,14,11,12,13/E:(2,3)(4,5)/rA:23nCCCCCCCCCCNNOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s7;d7;s5s8s11;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s10;/rC:2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;2.2648,1.2595,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;5.1292,2.1857,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;.0518,-.4973,0;-.4893,-.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;
Duplicates	ChEBI194807_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194807_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194807_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194807_t0.sdf