CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190536 (2532774)

Formula C₁₈H₁₆FN₅O

MW 337.36

InChIKey KYTYLTKYBNGOBJ-JQHVODBVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.3131

PSA 85.83

MR 91.9041

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.99322

PM7_Total_Energy_ev -4116.4506

PM7_Electronic_Energy_ev -29905.37588

PM7_Dipole_Debye 2.40848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 350.33

PM7_COSMO_Volue_cubic_ang 387.23

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 2.804374923528692

OPENEYE_Name ~{N}-[1-(2-amino-4-pyridyl)pyrazol-3-yl]-1-(2-fluorophenyl)cyclopropanecarboxamide

SMILES c1ccc(c(c1)C2(CC2)C(=O)Nc3ccn(n3)c4ccnc(c4)N)F

Canonical_SMILES Nc1nccc(c1)n1ccc(n1)NC(=O)C1(CC1)c1ccccc1F

InChI 1/C18H16FN5O/c19-14-4-2-1-3-13(14)18(7-8-18)17(25)22-16-6-10-24(23-16)12-5-9-21-15(20)11-12/h1-6,9-11H,7-8H2,(H2,20,21)(H,22,23,25)/f/h22H,20H2

InChI_3D 1S/C18H16FN5O/c19-14-4-2-1-3-13(14)18(7-8-18)17(25)22-16-6-10-24(23-16)12-5-9-21-15(20)11-12/h1-6,9-11H,7-8H2,(H2,20,21)(H,22,23,25)

AuxInfo 1/1/N:1,2,3,4,5,6,16,17,8,9,7,11,10,12,14,13,15,18,25,22,19,23,20,21,24/E:(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;d3;s5d7;d4s10;s6;s7;;;s16;s10s15s16s17;s8d14;d13;s9s11s20;s14;s13s15;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s22;s22;s23;/rC:1.1845,-7.4107,0;.9155,-8.3739,0;.489,-6.6922,0;-.0588,-8.621,0;-.8675,.4975,0;.5015,-2.5424,0;.8675,.4975,0;-.8675,1.5027,0;.8097,-1.5895,0;-.4853,-6.9393,0;;-.7642,-7.905,0;-.4984,-2.5412,0;.8675,1.5027,0;-.6763,-4.2641,0;-2.5328,-6.2423,0;-2.604,-5.2448,0;-1.7024,-5.6818,0;0,2.0104,0;-.8121,-1.5913,0;0,-1,0;1.735,2.0001,0;-1.0847,-3.3513,0;.3184,-4.3668,0;-1.7335,-8.1508,0;1.6692,-7.2878,0;1.2648,-8.7317,0;.6256,-6.2112,0;-.1933,-9.1026,0;-1.3001,.2469,0;.7955,-2.9469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2852,-1.4349,0;-3.0178,-6.3638,0;-2.3291,-6.6989,0;-2.4672,-4.7639,0;-3.1013,-5.1935,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.5821,-3.2999,0;

Duplicates CHEMBL5190536

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190536.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190536.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190536.sdf

Formula	C₁₈H₁₆FN₅O
MW	337.36
InChIKey	KYTYLTKYBNGOBJ-JQHVODBVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.3131
PSA	85.83
MR	91.9041
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.99322
PM7_Total_Energy_ev	-4116.4506
PM7_Electronic_Energy_ev	-29905.37588
PM7_Dipole_Debye	2.40848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	350.33
PM7_COSMO_Volue_cubic_ang	387.23
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	2.804374923528692
OPENEYE_Name	~{N}-[1-(2-amino-4-pyridyl)pyrazol-3-yl]-1-(2-fluorophenyl)cyclopropanecarboxamide
SMILES	c1ccc(c(c1)C2(CC2)C(=O)Nc3ccn(n3)c4ccnc(c4)N)F
Canonical_SMILES	Nc1nccc(c1)n1ccc(n1)NC(=O)C1(CC1)c1ccccc1F
InChI	1/C18H16FN5O/c19-14-4-2-1-3-13(14)18(7-8-18)17(25)22-16-6-10-24(23-16)12-5-9-21-15(20)11-12/h1-6,9-11H,7-8H2,(H2,20,21)(H,22,23,25)/f/h22H,20H2
InChI_3D	1S/C18H16FN5O/c19-14-4-2-1-3-13(14)18(7-8-18)17(25)22-16-6-10-24(23-16)12-5-9-21-15(20)11-12/h1-6,9-11H,7-8H2,(H2,20,21)(H,22,23,25)
AuxInfo	1/1/N:1,2,3,4,5,6,16,17,8,9,7,11,10,12,14,13,15,18,25,22,19,23,20,21,24/E:(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOFHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;d3;s5d7;d4s10;s6;s7;;;s16;s10s15s16s17;s8d14;d13;s9s11s20;s14;s13s15;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s22;s22;s23;/rC:1.1845,-7.4107,0;.9155,-8.3739,0;.489,-6.6922,0;-.0588,-8.621,0;-.8675,.4975,0;.5015,-2.5424,0;.8675,.4975,0;-.8675,1.5027,0;.8097,-1.5895,0;-.4853,-6.9393,0;;-.7642,-7.905,0;-.4984,-2.5412,0;.8675,1.5027,0;-.6763,-4.2641,0;-2.5328,-6.2423,0;-2.604,-5.2448,0;-1.7024,-5.6818,0;0,2.0104,0;-.8121,-1.5913,0;0,-1,0;1.735,2.0001,0;-1.0847,-3.3513,0;.3184,-4.3668,0;-1.7335,-8.1508,0;1.6692,-7.2878,0;1.2648,-8.7317,0;.6256,-6.2112,0;-.1933,-9.1026,0;-1.3001,.2469,0;.7955,-2.9469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2852,-1.4349,0;-3.0178,-6.3638,0;-2.3291,-6.6989,0;-2.4672,-4.7639,0;-3.1013,-5.1935,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.5821,-3.2999,0;
Duplicates	CHEMBL5190536
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190536.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190536.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190536.sdf