CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199484 (2542455)

Formula C₈H₄F₇N₃O

MW 291.14

InChIKey CNXRBRVDSPCWBD-GPQMBLKYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.321

PSA 54.88

MR 46.4297

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.71419

PM7_Total_Energy_ev -5150.09234

PM7_Electronic_Energy_ev -27063.03979

PM7_Dipole_Debye 4.37415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.435

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 237.64

PM7_COSMO_Volue_cubic_ang 259.77

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 10.435

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -5.8195

PM7_Electronigativity_ev 5.8195

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 3.668787807388149

OPENEYE_Name 2,2,3,3,4,4,4-heptafluoro-~{N}-pyrimidin-2-yl-butanamide

SMILES c1cnc(nc1)NC(=O)C(C(C(F)(F)F)(F)F)(F)F

Canonical_SMILES O=C(C(C(C(F)(F)F)(F)F)(F)F)Nc1ncccn1

InChI 1/C8H4F7N3O/c9-6(10,7(11,12)8(13,14)15)4(19)18-5-16-2-1-3-17-5/h1-3H,(H,16,17,18,19)/f/h18H

InChI_3D 1S/C8H4F7N3O/c9-6(10,7(11,12)8(13,14)15)4(19)18-5-16-2-1-3-17-5/h1-3H,(H,16,17,18,19)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,13,14,15,16,17,18,19,9,10,11,12/E:(2,3)(9,10)(11,12)(13,14,15)(16,17)/F:m/E:m/rA:23nCCCCCCCCNNNOFFFFFFFHHHH/rB:d1;s1;;;s5;s6;s7;s2d4;d3s4;s4s5;d5;s6;s6;s7;s7;s8;s8;s8;s1;s2;s3;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;3.4726,3.0001,0;4.3401,3.4976,0;5.2076,3.9951,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;2.9751,3.8676,0;3.9701,2.1326,0;3.8426,4.365,0;4.8376,2.6301,0;4.7101,4.8625,0;5.7051,3.1276,0;6.075,4.4926,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.0346,1.2513,0;

Duplicates CHEMBL5199484

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199484.sdf

Formula	C₈H₄F₇N₃O
MW	291.14
InChIKey	CNXRBRVDSPCWBD-GPQMBLKYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.321
PSA	54.88
MR	46.4297
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.71419
PM7_Total_Energy_ev	-5150.09234
PM7_Electronic_Energy_ev	-27063.03979
PM7_Dipole_Debye	4.37415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.435
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	237.64
PM7_COSMO_Volue_cubic_ang	259.77
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	10.435
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-5.8195
PM7_Electronigativity_ev	5.8195
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	3.668787807388149
OPENEYE_Name	2,2,3,3,4,4,4-heptafluoro-~{N}-pyrimidin-2-yl-butanamide
SMILES	c1cnc(nc1)NC(=O)C(C(C(F)(F)F)(F)F)(F)F
Canonical_SMILES	O=C(C(C(C(F)(F)F)(F)F)(F)F)Nc1ncccn1
InChI	1/C8H4F7N3O/c9-6(10,7(11,12)8(13,14)15)4(19)18-5-16-2-1-3-17-5/h1-3H,(H,16,17,18,19)/f/h18H
InChI_3D	1S/C8H4F7N3O/c9-6(10,7(11,12)8(13,14)15)4(19)18-5-16-2-1-3-17-5/h1-3H,(H,16,17,18,19)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,13,14,15,16,17,18,19,9,10,11,12/E:(2,3)(9,10)(11,12)(13,14,15)(16,17)/F:m/E:m/rA:23nCCCCCCCCNNNOFFFFFFFHHHH/rB:d1;s1;;;s5;s6;s7;s2d4;d3s4;s4s5;d5;s6;s6;s7;s7;s8;s8;s8;s1;s2;s3;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6052,2.5026,0;3.4726,3.0001,0;4.3401,3.4976,0;5.2076,3.9951,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7406,3.0051,0;2.9751,3.8676,0;3.9701,2.1326,0;3.8426,4.365,0;4.8376,2.6301,0;4.7101,4.8625,0;5.7051,3.1276,0;6.075,4.4926,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.0346,1.2513,0;
Duplicates	CHEMBL5199484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199484.sdf