CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183441 (98252)

Formula C₁₃H₁₄ClFN₂

MW 252.72

InChIKey KOELDLATIIPFFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.4202

PSA 17.82

MR 67.842

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.79549

PM7_Total_Energy_ev -2890.11316

PM7_Electronic_Energy_ev -18576.69391

PM7_Dipole_Debye 3.39179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 257.29

PM7_COSMO_Volue_cubic_ang 290.99

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.5395799442249594

OPENEYE_Name 4-[(2-chloro-6-fluoro-phenyl)methyl]-1,3,5-trimethyl-pyrazole

SMILES c1cc(c(c(c1)Cl)Cc2c(nn(c2C)C)C)F

Canonical_SMILES Fc1cccc(c1Cc1c(C)nn(c1C)C)Cl

InChI 1/C13H14ClFN2/c1-8-10(9(2)17(3)16-8)7-11-12(14)5-4-6-13(11)15/h4-6H,7H2,1-3H3

InChI_3D 1S/C13H14ClFN2/c1-8-10(9(2)17(3)16-8)7-11-12(14)5-4-6-13(11)15/h4-6H,7H2,1-3H3

AuxInfo 1/0/N:10,11,12,1,3,2,13,8,9,5,4,7,6,17,16,14,15/rA:31nCCCCCCCCCCCCCNNFClHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;s8;s9;;s4s5;d8;s9s12s14;s6;s7;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:-2.3512,-3.2424,0;-1.3562,-3.3424,0;-2.7615,-2.3248,0;-1.1777,-1.6165,0;;-.7673,-2.5341,0;-2.1769,-1.5072,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;2.2648,1.2595,0;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;.2272,-2.6385,0;-2.5851,-.5943,0;-2.6438,-3.6478,0;-1.152,-3.7989,0;-3.259,-2.2748,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-.993,-.5138,0;-.1847,-1.1027,0;

Duplicates ChEBI183441

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183441.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183441.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183441.sdf

Formula	C₁₃H₁₄ClFN₂
MW	252.72
InChIKey	KOELDLATIIPFFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.4202
PSA	17.82
MR	67.842
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.79549
PM7_Total_Energy_ev	-2890.11316
PM7_Electronic_Energy_ev	-18576.69391
PM7_Dipole_Debye	3.39179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	257.29
PM7_COSMO_Volue_cubic_ang	290.99
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.5395799442249594
OPENEYE_Name	4-[(2-chloro-6-fluoro-phenyl)methyl]-1,3,5-trimethyl-pyrazole
SMILES	c1cc(c(c(c1)Cl)Cc2c(nn(c2C)C)C)F
Canonical_SMILES	Fc1cccc(c1Cc1c(C)nn(c1C)C)Cl
InChI	1/C13H14ClFN2/c1-8-10(9(2)17(3)16-8)7-11-12(14)5-4-6-13(11)15/h4-6H,7H2,1-3H3
InChI_3D	1S/C13H14ClFN2/c1-8-10(9(2)17(3)16-8)7-11-12(14)5-4-6-13(11)15/h4-6H,7H2,1-3H3
AuxInfo	1/0/N:10,11,12,1,3,2,13,8,9,5,4,7,6,17,16,14,15/rA:31nCCCCCCCCCCCCCNNFClHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;s8;s9;;s4s5;d8;s9s12s14;s6;s7;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:-2.3512,-3.2424,0;-1.3562,-3.3424,0;-2.7615,-2.3248,0;-1.1777,-1.6165,0;;-.7673,-2.5341,0;-2.1769,-1.5072,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;2.2648,1.2595,0;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;.2272,-2.6385,0;-2.5851,-.5943,0;-2.6438,-3.6478,0;-1.152,-3.7989,0;-3.259,-2.2748,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-.993,-.5138,0;-.1847,-1.1027,0;
Duplicates	ChEBI183441
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183441.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183441.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183441.sdf