CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191042 (104903)

Formula C₅H₄F₂N₂O₂

MW 162.1

InChIKey IGQNDARULCASRN-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP 1.0455

PSA 65.98

MR 30.615

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.28855

PM7_Total_Energy_ev -2561.6063

PM7_Electronic_Energy_ev -10706.84602

PM7_Dipole_Debye 3.14459

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.969

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 161.99

PM7_COSMO_Volue_cubic_ang 158.52

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 10.969

PM7_Energy_Gap_ev 10.033

PM7_Global_Hardness_ev 5.0165

PM7_Global_Softness_ev 0.1993421708362404

PM7_Chemical_Potential_ev -5.9525

PM7_Electronigativity_ev 5.9525

PM7_Back_Donation_Energy_ev -1.254125

PM7_Electrophilicity_ev 3.5315714392504733

OPENEYE_Name 5-(difluoromethyl)-1~{H}-pyrazole-4-carboxylic acid

SMILES c1c(c([nH]n1)C(F)F)C(=O)O

Canonical_SMILES FC(c1[nH]ncc1C(=O)O)F

InChI 1/C5H4F2N2O2/c6-4(7)3-2(5(10)11)1-8-9-3/h1,4H,(H,8,9)(H,10,11)/f/h9-10H

InChI_3D 1S/C5H4F2N2O2/c6-4(7)3-2(5(10)11)1-8-9-3/h1,4H,(H,8,9)(H,10,11)

AuxInfo 1/1/N:1,2,3,5,4,10,11,6,7,8,9/E:(6,7)(10,11)/F:1,2,3,5,4,10,11,6,7,9,8/E:(6,7)/rA:15nCCCCCNNOOFFHHHH/rB:s1;d2;s2;s3;d1;s3s6;d4;s4;s5;s5;s1;s5;s7;s9;/rC:-.3065,.9518,0;;1.0015,0,0;-.5888,-.8082,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;2.398,-.2229,0;.7786,-1.3965,0;-.7821,1.1061,0;1.8817,-1.2146,0;1.789,1.1056,0;-.4777,-2.1264,0;

Duplicates ChEBI191042

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191042.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191042.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191042.sdf

Formula	C₅H₄F₂N₂O₂
MW	162.1
InChIKey	IGQNDARULCASRN-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	1.0455
PSA	65.98
MR	30.615
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.28855
PM7_Total_Energy_ev	-2561.6063
PM7_Electronic_Energy_ev	-10706.84602
PM7_Dipole_Debye	3.14459
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.969
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	161.99
PM7_COSMO_Volue_cubic_ang	158.52
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	10.969
PM7_Energy_Gap_ev	10.033
PM7_Global_Hardness_ev	5.0165
PM7_Global_Softness_ev	0.1993421708362404
PM7_Chemical_Potential_ev	-5.9525
PM7_Electronigativity_ev	5.9525
PM7_Back_Donation_Energy_ev	-1.254125
PM7_Electrophilicity_ev	3.5315714392504733
OPENEYE_Name	5-(difluoromethyl)-1~{H}-pyrazole-4-carboxylic acid
SMILES	c1c(c([nH]n1)C(F)F)C(=O)O
Canonical_SMILES	FC(c1[nH]ncc1C(=O)O)F
InChI	1/C5H4F2N2O2/c6-4(7)3-2(5(10)11)1-8-9-3/h1,4H,(H,8,9)(H,10,11)/f/h9-10H
InChI_3D	1S/C5H4F2N2O2/c6-4(7)3-2(5(10)11)1-8-9-3/h1,4H,(H,8,9)(H,10,11)
AuxInfo	1/1/N:1,2,3,5,4,10,11,6,7,8,9/E:(6,7)(10,11)/F:1,2,3,5,4,10,11,6,7,9,8/E:(6,7)/rA:15nCCCCCNNOOFFHHHH/rB:s1;d2;s2;s3;d1;s3s6;d4;s4;s5;s5;s1;s5;s7;s9;/rC:-.3065,.9518,0;;1.0015,0,0;-.5888,-.8082,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;2.398,-.2229,0;.7786,-1.3965,0;-.7821,1.1061,0;1.8817,-1.2146,0;1.789,1.1056,0;-.4777,-2.1264,0;
Duplicates	ChEBI191042
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191042.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191042.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191042.sdf