CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197671 (2540563)

Formula C₁₂H₁₅F₃N₄O₂

MW 304.28

InChIKey WCVYPEQEJGHVSX-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.3488

PSA 59.39

MR 73.8182

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.20192

PM7_Total_Energy_ev -4407.70465

PM7_Electronic_Energy_ev -28893.10873

PM7_Dipole_Debye 3.50958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 285.93

PM7_COSMO_Volue_cubic_ang 322.31

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -4.358

PM7_Electronigativity_ev 4.358

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 2.445552922997682

OPENEYE_Name (7~{S})-2-[(3~{R})-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrazin-4-one

SMILES c1c2n(nc1N3CCOCC3C)C(CNC2=O)C(F)(F)F

Canonical_SMILES C[C@@H]1COCCN1c1nn2c(c1)C(=O)NC[C@H]2C(F)(F)F

InChI 1/C12H15F3N4O2/c1-7-6-21-3-2-18(7)10-4-8-11(20)16-5-9(12(13,14)15)19(8)17-10/h4,7,9H,2-3,5-6H2,1H3,(H,16,20)/f/h16H

InChI_3D 1S/C12H15F3N4O2/c1-7-6-21-3-2-18(7)10-4-8-11(20)16-5-9(12(13,14)15)19(8)17-10/h4,7,9H,2-3,5-6H2,1H3,(H,16,20)/t7-,9+/m1/s1

AuxInfo 1/1/N:11,5,7,1,6,8,10,2,9,3,4,12,19,20,21,15,13,16,14,17,18/E:(13,14,15)/F:m/E:m/rA:36cCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s6;s8;s10;s9;d3;s2s9s13;s4s6;s3s5s10;d4;s7s8;s12;s12;s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s15;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;3.2858,-.5036,0;.868,-1.5037,0;4.7832,.364,0;;5.7884,.364,0;5.7886,-1.371,0;.868,.5079,0;4.7834,-1.371,0;5.0857,-3.0947,0;1.9955,1.8463,0;2.6938,.311,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;.8674,-2.5037,0;6.2962,-.5034,0;1.2307,2.4906,0;2.7603,1.202,0;2.6398,2.6111,0;2.8483,-1.7939,0;4.3131,.5341,0;4.8696,.8565,0;-.4922,-.0878,0;-.1728,.4692,0;5.7006,.8563,0;6.2576,.5369,0;6.2577,-1.5438,0;5.7008,-1.8632,0;.5459,.8903,0;4.3132,-1.5411,0;4.5932,-3.1811,0;5.5782,-3.0083,0;5.172,-3.5872,0;-.4327,-1.2564,0;

Duplicates CHEMBL5197671

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197671.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197671.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197671.sdf

Formula	C₁₂H₁₅F₃N₄O₂
MW	304.28
InChIKey	WCVYPEQEJGHVSX-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.3488
PSA	59.39
MR	73.8182
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.20192
PM7_Total_Energy_ev	-4407.70465
PM7_Electronic_Energy_ev	-28893.10873
PM7_Dipole_Debye	3.50958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	285.93
PM7_COSMO_Volue_cubic_ang	322.31
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-4.358
PM7_Electronigativity_ev	4.358
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	2.445552922997682
OPENEYE_Name	(7~{S})-2-[(3~{R})-3-methylmorpholin-4-yl]-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrazin-4-one
SMILES	c1c2n(nc1N3CCOCC3C)C(CNC2=O)C(F)(F)F
Canonical_SMILES	C[C@@H]1COCCN1c1nn2c(c1)C(=O)NC[C@H]2C(F)(F)F
InChI	1/C12H15F3N4O2/c1-7-6-21-3-2-18(7)10-4-8-11(20)16-5-9(12(13,14)15)19(8)17-10/h4,7,9H,2-3,5-6H2,1H3,(H,16,20)/f/h16H
InChI_3D	1S/C12H15F3N4O2/c1-7-6-21-3-2-18(7)10-4-8-11(20)16-5-9(12(13,14)15)19(8)17-10/h4,7,9H,2-3,5-6H2,1H3,(H,16,20)/t7-,9+/m1/s1
AuxInfo	1/1/N:11,5,7,1,6,8,10,2,9,3,4,12,19,20,21,15,13,16,14,17,18/E:(13,14,15)/F:m/E:m/rA:36cCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s6;s8;s10;s9;d3;s2s9s13;s4s6;s3s5s10;d4;s7s8;s12;s12;s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s15;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;3.2858,-.5036,0;.868,-1.5037,0;4.7832,.364,0;;5.7884,.364,0;5.7886,-1.371,0;.868,.5079,0;4.7834,-1.371,0;5.0857,-3.0947,0;1.9955,1.8463,0;2.6938,.311,0;1.736,0,0;0,-1.0058,0;4.2858,-.5035,0;.8674,-2.5037,0;6.2962,-.5034,0;1.2307,2.4906,0;2.7603,1.202,0;2.6398,2.6111,0;2.8483,-1.7939,0;4.3131,.5341,0;4.8696,.8565,0;-.4922,-.0878,0;-.1728,.4692,0;5.7006,.8563,0;6.2576,.5369,0;6.2577,-1.5438,0;5.7008,-1.8632,0;.5459,.8903,0;4.3132,-1.5411,0;4.5932,-3.1811,0;5.5782,-3.0083,0;5.172,-3.5872,0;-.4327,-1.2564,0;
Duplicates	CHEMBL5197671
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197671.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197671.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197671.sdf