CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190541 (104492)

Formula C₁₄H₉F₃N₂

MW 262.24

InChIKey NSTYTVIETLMEHX-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.2487

PSA 28.68

MR 66.5317

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.65351

PM7_Total_Energy_ev -3609.5209

PM7_Electronic_Energy_ev -20061.43874

PM7_Dipole_Debye 0.93444

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 265.53

PM7_COSMO_Volue_cubic_ang 281.6

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.1080665019889646

OPENEYE_Name 3-(2-naphthyl)-5-(trifluoromethyl)-1~{H}-pyrazole

SMILES c1ccc2cc(ccc2c1)c3cc([nH]n3)C(F)(F)F

Canonical_SMILES FC(c1[nH]nc(c1)c1ccc2c(c1)cccc2)(F)F

InChI 1/C14H9F3N2/c15-14(16,17)13-8-12(18-19-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,18,19)/f/h19H

InChI_3D 1S/C14H9F3N2/c15-14(16,17)13-8-12(18-19-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,19,15,16/E:(15,16,17)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNFFFHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;s6d7;s8s11;d8;s13;d12;s13s15;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:-4.3312,3.1669,0;-3.5839,3.8399,0;-4.1203,2.1888,0;-2.6258,3.5349,0;-2.9593,.8983,0;-2.0041,.5864,0;-1.4666,2.2462,0;;-3.1687,1.8761,0;-2.4223,2.5502,0;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-4.807,3.3207,0;-3.6894,4.3287,0;-4.4919,1.8543,0;-2.2542,3.8695,0;-3.3309,.5637,0;-1.9001,.0973,0;-1.096,2.5818,0;-.2944,-.4041,0;1.789,1.1056,0;

Duplicates ChEBI190541

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190541.sdf

Formula	C₁₄H₉F₃N₂
MW	262.24
InChIKey	NSTYTVIETLMEHX-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.2487
PSA	28.68
MR	66.5317
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.65351
PM7_Total_Energy_ev	-3609.5209
PM7_Electronic_Energy_ev	-20061.43874
PM7_Dipole_Debye	0.93444
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	265.53
PM7_COSMO_Volue_cubic_ang	281.6
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.1080665019889646
OPENEYE_Name	3-(2-naphthyl)-5-(trifluoromethyl)-1~{H}-pyrazole
SMILES	c1ccc2cc(ccc2c1)c3cc([nH]n3)C(F)(F)F
Canonical_SMILES	FC(c1[nH]nc(c1)c1ccc2c(c1)cccc2)(F)F
InChI	1/C14H9F3N2/c15-14(16,17)13-8-12(18-19-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,18,19)/f/h19H
InChI_3D	1S/C14H9F3N2/c15-14(16,17)13-8-12(18-19-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,19,15,16/E:(15,16,17)/F:m/E:m/rA:28nCCCCCCCCCCCCCCNNFFFHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;s6d7;s8s11;d8;s13;d12;s13s15;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:-4.3312,3.1669,0;-3.5839,3.8399,0;-4.1203,2.1888,0;-2.6258,3.5349,0;-2.9593,.8983,0;-2.0041,.5864,0;-1.4666,2.2462,0;;-3.1687,1.8761,0;-2.4223,2.5502,0;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-4.807,3.3207,0;-3.6894,4.3287,0;-4.4919,1.8543,0;-2.2542,3.8695,0;-3.3309,.5637,0;-1.9001,.0973,0;-1.096,2.5818,0;-.2944,-.4041,0;1.789,1.1056,0;
Duplicates	ChEBI190541
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190541.sdf