CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195153 (108350)

Formula C₁₀H₈F₃N₃

MW 227.19

InChIKey UKCQZEKREUKMTN-NLMIROKBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.2589

PSA 54.7

MR 53.4301

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.36601

PM7_Total_Energy_ev -3291.1485

PM7_Electronic_Energy_ev -16755.25277

PM7_Dipole_Debye 2.09522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 232.65

PM7_COSMO_Volue_cubic_ang 240.39

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 3.038812959006543

OPENEYE_Name 5-[3-(trifluoromethyl)phenyl]-1~{H}-pyrazol-3-amine

SMILES c1cc(cc(c1)C(F)(F)F)c2cc(n[nH]2)N

Canonical_SMILES Nc1n[nH]c(c1)c1cccc(c1)C(F)(F)F

InChI 1/C10H8F3N3/c11-10(12,13)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,(H3,14,15,16)/f/h15H,14H2

InChI_3D 1S/C10H8F3N3/c11-10(12,13)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,(H3,14,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,15,16,13,12,11/E:(11,12,13)/F:m/E:m/rA:24nCCCCCCCCCCNNNFFFHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;s5;s7;d9;s8s11;s9;s10;s10;s10;s1;s2;s3;s4;s5;s12;s13;s13;/rC:3.1735,-1.515,0;2.5831,-.7078,0;2.7649,-2.4334,0;1.1797,-1.7281,0;;1.5883,-.8097,0;1.7659,-2.5446,0;1.0015,0,0;-.3065,.9518,0;1.3594,-3.4583,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;2.273,-3.8648,0;.4457,-3.0518,0;.9529,-4.3719,0;3.6707,-1.4619,0;2.7864,-.251,0;3.06,-2.837,0;.6823,-1.779,0;-.2944,-.4041,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;

Duplicates ChEBI195153

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195153.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195153.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195153.sdf

Formula	C₁₀H₈F₃N₃
MW	227.19
InChIKey	UKCQZEKREUKMTN-NLMIROKBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.2589
PSA	54.7
MR	53.4301
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.36601
PM7_Total_Energy_ev	-3291.1485
PM7_Electronic_Energy_ev	-16755.25277
PM7_Dipole_Debye	2.09522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	232.65
PM7_COSMO_Volue_cubic_ang	240.39
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	3.038812959006543
OPENEYE_Name	5-[3-(trifluoromethyl)phenyl]-1~{H}-pyrazol-3-amine
SMILES	c1cc(cc(c1)C(F)(F)F)c2cc(n[nH]2)N
Canonical_SMILES	Nc1n[nH]c(c1)c1cccc(c1)C(F)(F)F
InChI	1/C10H8F3N3/c11-10(12,13)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,(H3,14,15,16)/f/h15H,14H2
InChI_3D	1S/C10H8F3N3/c11-10(12,13)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,(H3,14,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,15,16,13,12,11/E:(11,12,13)/F:m/E:m/rA:24nCCCCCCCCCCNNNFFFHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;s5;s7;d9;s8s11;s9;s10;s10;s10;s1;s2;s3;s4;s5;s12;s13;s13;/rC:3.1735,-1.515,0;2.5831,-.7078,0;2.7649,-2.4334,0;1.1797,-1.7281,0;;1.5883,-.8097,0;1.7659,-2.5446,0;1.0015,0,0;-.3065,.9518,0;1.3594,-3.4583,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;2.273,-3.8648,0;.4457,-3.0518,0;.9529,-4.3719,0;3.6707,-1.4619,0;2.7864,-.251,0;3.06,-2.837,0;.6823,-1.779,0;-.2944,-.4041,0;1.789,1.1056,0;-1.6291,.9257,0;-1.3618,1.7495,0;
Duplicates	ChEBI195153
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195153.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195153.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195153.sdf