CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190980 (2533248)

Formula C₁₉H₁₇FN₄O

MW 336.37

InChIKey VYMXQGMWSIPYGR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.4581

PSA 59.81

MR 92.4657

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.50079

PM7_Total_Energy_ev -4066.3907

PM7_Electronic_Energy_ev -29618.31055

PM7_Dipole_Debye 2.05622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 354.42

PM7_COSMO_Volue_cubic_ang 398.43

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.3459892362890824

OPENEYE_Name ~{N}-[1-(5-fluoro-3-pyridyl)pyrazol-3-yl]-1-(o-tolyl)cyclopropanecarboxamide

SMILES c1ccc(c(c1)C2(CC2)C(=O)Nc3ccn(n3)c4cc(cnc4)F)C

Canonical_SMILES Fc1cncc(c1)n1ccc(n1)NC(=O)C1(CC1)c1ccccc1C

InChI 1/C19H17FN4O/c1-13-4-2-3-5-16(13)19(7-8-19)18(25)22-17-6-9-24(23-17)15-10-14(20)11-21-12-15/h2-6,9-12H,7-8H2,1H3,(H,22,23,25)/f/h22H

InChI_3D 1S/C19H17FN4O/c1-13-4-2-3-5-16(13)19(7-8-19)18(25)22-17-6-9-24(23-17)15-10-14(20)11-21-12-15/h2-6,9-12H,7-8H2,1H3,(H,22,23,25)

AuxInfo 1/1/N:19,2,1,4,3,5,16,17,9,6,8,7,11,13,12,10,14,15,18,25,20,23,21,22,24/E:(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d3;d4s10;d6s7;s6d8;s5;;;s16;s10s15s16s17;s11;d7s8;d14;s9s12s21;s14s15;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s19;s19;s19;s23;/rC:-7.8737,-2.1922,0;-8.5724,-2.9078,0;-6.9033,-2.4338,0;-8.2978,-3.8747,0;-3.3189,-.3429,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6488,.4014,0;-6.6288,-3.4008,0;-7.3246,-4.1262,0;-.8675,.4975,0;.8675,.4975,0;-2.8166,-1.2076,0;-4.2182,-2.2251,0;-4.9994,-4.8231,0;-4.1006,-4.3847,0;-4.9306,-3.8236,0;-7.0514,-5.0881,0;0,2.0104,0;-1.8374,-1.0029,0;-1.7328,-.0038,0;-3.2237,-2.121,0;-4.8057,-1.4159,0;1.7328,-.0038,0;-8.0103,-1.7112,0;-9.057,-2.7848,0;-6.5556,-2.0746,0;-8.6471,-4.2325,0;-3.8162,-.2913,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.7533,.8903,0;-4.8614,-5.3037,0;-5.4966,-4.8757,0;-3.753,-4.0253,0;-3.8069,-4.7893,0;-7.5324,-5.2247,0;-6.5705,-4.9516,0;-6.9149,-5.5691,0;-2.9299,-2.5256,0;

Duplicates CHEMBL5190980

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190980.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190980.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190980.sdf

Formula	C₁₉H₁₇FN₄O
MW	336.37
InChIKey	VYMXQGMWSIPYGR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.4581
PSA	59.81
MR	92.4657
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.50079
PM7_Total_Energy_ev	-4066.3907
PM7_Electronic_Energy_ev	-29618.31055
PM7_Dipole_Debye	2.05622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	354.42
PM7_COSMO_Volue_cubic_ang	398.43
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.3459892362890824
OPENEYE_Name	~{N}-[1-(5-fluoro-3-pyridyl)pyrazol-3-yl]-1-(o-tolyl)cyclopropanecarboxamide
SMILES	c1ccc(c(c1)C2(CC2)C(=O)Nc3ccn(n3)c4cc(cnc4)F)C
Canonical_SMILES	Fc1cncc(c1)n1ccc(n1)NC(=O)C1(CC1)c1ccccc1C
InChI	1/C19H17FN4O/c1-13-4-2-3-5-16(13)19(7-8-19)18(25)22-17-6-9-24(23-17)15-10-14(20)11-21-12-15/h2-6,9-12H,7-8H2,1H3,(H,22,23,25)/f/h22H
InChI_3D	1S/C19H17FN4O/c1-13-4-2-3-5-16(13)19(7-8-19)18(25)22-17-6-9-24(23-17)15-10-14(20)11-21-12-15/h2-6,9-12H,7-8H2,1H3,(H,22,23,25)
AuxInfo	1/1/N:19,2,1,4,3,5,16,17,9,6,8,7,11,13,12,10,14,15,18,25,20,23,21,22,24/E:(7,8)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;d3;d4s10;d6s7;s6d8;s5;;;s16;s10s15s16s17;s11;d7s8;d14;s9s12s21;s14s15;d15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s19;s19;s19;s23;/rC:-7.8737,-2.1922,0;-8.5724,-2.9078,0;-6.9033,-2.4338,0;-8.2978,-3.8747,0;-3.3189,-.3429,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.6488,.4014,0;-6.6288,-3.4008,0;-7.3246,-4.1262,0;-.8675,.4975,0;.8675,.4975,0;-2.8166,-1.2076,0;-4.2182,-2.2251,0;-4.9994,-4.8231,0;-4.1006,-4.3847,0;-4.9306,-3.8236,0;-7.0514,-5.0881,0;0,2.0104,0;-1.8374,-1.0029,0;-1.7328,-.0038,0;-3.2237,-2.121,0;-4.8057,-1.4159,0;1.7328,-.0038,0;-8.0103,-1.7112,0;-9.057,-2.7848,0;-6.5556,-2.0746,0;-8.6471,-4.2325,0;-3.8162,-.2913,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.7533,.8903,0;-4.8614,-5.3037,0;-5.4966,-4.8757,0;-3.753,-4.0253,0;-3.8069,-4.7893,0;-7.5324,-5.2247,0;-6.5705,-4.9516,0;-6.9149,-5.5691,0;-2.9299,-2.5256,0;
Duplicates	CHEMBL5190980
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190980.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190980.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190980.sdf