CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194756 (107938)

Formula C₉H₈F₃N₃

MW 215.18

InChIKey HFNAOKCHYOMCIO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.3649

PSA 30.19

MR 47.921

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.77435

PM7_Total_Energy_ev -3168.20618

PM7_Electronic_Energy_ev -16004.60301

PM7_Dipole_Debye 3.76832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 223.07

PM7_COSMO_Volue_cubic_ang 228.87

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -5.488

PM7_Electronigativity_ev 5.488

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 3.5897668653158523

OPENEYE_Name 2,7-dimethyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

SMILES c1c(nn2c1nc(cc2C)C(F)(F)F)C

Canonical_SMILES Cc1nn2c(c1)nc(cc2C)C(F)(F)F

InChI 1/C9H8F3N3/c1-5-3-8-13-7(9(10,11)12)4-6(2)15(8)14-5/h3-4H,1-2H3

InChI_3D 1S/C9H8F3N3/c1-5-3-8-13-7(9(10,11)12)4-6(2)15(8)14-5/h3-4H,1-2H3

AuxInfo 1/0/N:7,8,1,4,2,5,6,3,9,13,14,15,11,10,12/E:(10,11,12)/rA:23nCCCCCCCCCNNNFFFHHHHHHHH/rB:s1;d1;;d4;s4;s2;s5;s6;d2;s3d6;s3s5s10;s9;s9;s9;s1;s4;s7;s7;s7;s8;s8;s8;/rC:2.6938,-1.3184,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;4.2858,-.5035,0;.868,1.5079,0;-.8653,-1.507,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;2.8483,-1.7939,0;-.4337,.2487,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7858,-.5035,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;

Duplicates ChEBI194756

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194756.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194756.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194756.sdf

Formula	C₉H₈F₃N₃
MW	215.18
InChIKey	HFNAOKCHYOMCIO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.3649
PSA	30.19
MR	47.921
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.77435
PM7_Total_Energy_ev	-3168.20618
PM7_Electronic_Energy_ev	-16004.60301
PM7_Dipole_Debye	3.76832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	223.07
PM7_COSMO_Volue_cubic_ang	228.87
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-5.488
PM7_Electronigativity_ev	5.488
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	3.5897668653158523
OPENEYE_Name	2,7-dimethyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILES	c1c(nn2c1nc(cc2C)C(F)(F)F)C
Canonical_SMILES	Cc1nn2c(c1)nc(cc2C)C(F)(F)F
InChI	1/C9H8F3N3/c1-5-3-8-13-7(9(10,11)12)4-6(2)15(8)14-5/h3-4H,1-2H3
InChI_3D	1S/C9H8F3N3/c1-5-3-8-13-7(9(10,11)12)4-6(2)15(8)14-5/h3-4H,1-2H3
AuxInfo	1/0/N:7,8,1,4,2,5,6,3,9,13,14,15,11,10,12/E:(10,11,12)/rA:23nCCCCCCCCCNNNFFFHHHHHHHH/rB:s1;d1;;d4;s4;s2;s5;s6;d2;s3d6;s3s5s10;s9;s9;s9;s1;s4;s7;s7;s7;s8;s8;s8;/rC:2.6938,-1.3184,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;4.2858,-.5035,0;.868,1.5079,0;-.8653,-1.507,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;2.8483,-1.7939,0;-.4337,.2487,0;4.2858,-1.0035,0;4.2858,-.0035,0;4.7858,-.5035,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;
Duplicates	ChEBI194756
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194756.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194756.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194756.sdf