CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199881 (2542876)

Formula C₁₄H₁₀F₂N₄O

MW 288.26

InChIKey LPVCLPRMEPSCKW-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.873

PSA 76.7

MR 72.1096

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.21928

PM7_Total_Energy_ev -3823.66753

PM7_Electronic_Energy_ev -23538.50366

PM7_Dipole_Debye 3.67691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 286.26

PM7_COSMO_Volue_cubic_ang 310.6

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 3.2657796562145824

OPENEYE_Name [5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-(1~{H}-pyrrol-2-yl)methanone

SMILES c1cc([nH]c1)C(=O)c2cnn(c2N)c3ccc(cc3F)F

Canonical_SMILES Fc1ccc(c(c1)F)n1ncc(c1N)C(=O)c1ccc[nH]1

InChI 1/C14H10F2N4O/c15-8-3-4-12(10(16)6-8)20-14(17)9(7-19-20)13(21)11-2-1-5-18-11/h1-7,18H,17H2

InChI_3D 1S/C14H10F2N4O/c15-8-3-4-12(10(16)6-8)20-14(17)9(7-19-20)13(21)11-2-1-5-18-11/h1-7,18H,17H2

AuxInfo 1/0/N:1,4,3,2,7,5,6,10,8,11,12,9,14,13,20,21,18,16,15,17,19/rA:31nCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHH/rB:;d2;s1;;;d1;s6;s2;s3d5;s5d9;d4;d8;s8s12;d6;s7s12;s9s13s15;s13;d14;s10;s11;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;/rC:;6.0716,.6357,0;7.066,.5299,0;1.0015,0,0;6.8874,-1.196,0;2.9024,-.4051,0;-.3065,.9518,0;3.007,.5893,0;5.4821,-.1785,0;7.4769,-.3818,0;5.887,-1.0985,0;1.3133,.9518,0;3.9872,.7949,0;2.2648,1.2595,0;3.8138,-.8177,0;.5008,1.5426,0;4.4877,-.0727,0;4.3953,1.7078,0;2.4741,2.2373,0;8.4717,-.4833,0;5.3005,-1.9085,0;-.2944,-.4041,0;5.8681,1.0924,0;7.3592,.9349,0;1.2949,-.4049,0;7.0929,-1.6518,0;2.4686,-.6538,0;-.7821,1.1061,0;.5,2.0426,0;4.102,2.1128,0;4.8926,1.7593,0;

Duplicates CHEMBL5199881

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199881.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199881.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199881.sdf

Formula	C₁₄H₁₀F₂N₄O
MW	288.26
InChIKey	LPVCLPRMEPSCKW-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.873
PSA	76.7
MR	72.1096
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.21928
PM7_Total_Energy_ev	-3823.66753
PM7_Electronic_Energy_ev	-23538.50366
PM7_Dipole_Debye	3.67691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	286.26
PM7_COSMO_Volue_cubic_ang	310.6
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	3.2657796562145824
OPENEYE_Name	[5-amino-1-(2,4-difluorophenyl)pyrazol-4-yl]-(1~{H}-pyrrol-2-yl)methanone
SMILES	c1cc([nH]c1)C(=O)c2cnn(c2N)c3ccc(cc3F)F
Canonical_SMILES	Fc1ccc(c(c1)F)n1ncc(c1N)C(=O)c1ccc[nH]1
InChI	1/C14H10F2N4O/c15-8-3-4-12(10(16)6-8)20-14(17)9(7-19-20)13(21)11-2-1-5-18-11/h1-7,18H,17H2
InChI_3D	1S/C14H10F2N4O/c15-8-3-4-12(10(16)6-8)20-14(17)9(7-19-20)13(21)11-2-1-5-18-11/h1-7,18H,17H2
AuxInfo	1/0/N:1,4,3,2,7,5,6,10,8,11,12,9,14,13,20,21,18,16,15,17,19/rA:31nCCCCCCCCCCCCCCNNNNOFFHHHHHHHHHH/rB:;d2;s1;;;d1;s6;s2;s3d5;s5d9;d4;d8;s8s12;d6;s7s12;s9s13s15;s13;d14;s10;s11;s1;s2;s3;s4;s5;s6;s7;s16;s18;s18;/rC:;6.0716,.6357,0;7.066,.5299,0;1.0015,0,0;6.8874,-1.196,0;2.9024,-.4051,0;-.3065,.9518,0;3.007,.5893,0;5.4821,-.1785,0;7.4769,-.3818,0;5.887,-1.0985,0;1.3133,.9518,0;3.9872,.7949,0;2.2648,1.2595,0;3.8138,-.8177,0;.5008,1.5426,0;4.4877,-.0727,0;4.3953,1.7078,0;2.4741,2.2373,0;8.4717,-.4833,0;5.3005,-1.9085,0;-.2944,-.4041,0;5.8681,1.0924,0;7.3592,.9349,0;1.2949,-.4049,0;7.0929,-1.6518,0;2.4686,-.6538,0;-.7821,1.1061,0;.5,2.0426,0;4.102,2.1128,0;4.8926,1.7593,0;
Duplicates	CHEMBL5199881
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199881.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199881.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199881.sdf