CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195077_s0 (2537744)

Formula C₁₅H₁₅FN₄O₄

MW 334.31

InChIKey ZTABEWDYEQGUNS-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.1345

PSA 103.18

MR 88.3234

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.77941

PM7_Total_Energy_ev -4432.7763

PM7_Electronic_Energy_ev -31440.24405

PM7_Dipole_Debye 4.42279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 332.65

PM7_COSMO_Volue_cubic_ang 369.48

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -5.214

PM7_Electronigativity_ev 5.214

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 3.4058877474317213

OPENEYE_Name (3~{R})-3-(2-fluoro-3,4-dimethoxy-phenyl)-5-isoxazol-5-yl-3,4-dihydropyrazole-2-carboxamide

SMILES c1cc(c(c(c1C2CC(=NN2C(=O)N)c3ccno3)F)OC)OC

Canonical_SMILES COc1c(OC)ccc(c1F)[C@H]1CC(=NN1C(=O)N)c1ccno1

InChI 1/C15H15FN4O4/c1-22-12-4-3-8(13(16)14(12)23-2)10-7-9(11-5-6-18-24-11)19-20(10)15(17)21/h3-6,10H,7H2,1-2H3,(H2,17,21)/f/h17H2

InChI_3D 1S/C15H15FN4O4/c1-22-12-4-3-8(13(16)14(12)23-2)10-7-9(11-5-6-18-24-11)19-20(10)15(17)21/h3-6,10H,7H2,1-2H3,(H2,17,21)/t10-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,4,12,5,10,13,9,6,8,7,11,24,19,16,17,18,20,22,23,21/F:m/rA:39cCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d6;d5s7;d3;s9;;s10;s5s12;;;d4;d10;s11s13s17;s11;d11;s9s16;s6s14;s7s15;s8;s1;s2;s3;s4;s12;s12;s13;s14;s14;s14;s15;s15;s15;s19;s19;/rC:-3.2427,-1.126,0;-3.7418,-1.9925,0;;1.0015,0,0;-3.7488,-.2574,0;-4.7418,-1.9994,0;-5.2479,-1.1309,0;-4.7539,-.2555,0;-.3065,.9518,0;-1.2577,1.2604,0;-3.1613,3.0192,0;-2.067,.6704,0;-2.8753,1.259,0;-6.2371,-2.8736,0;-6.7538,-.2753,0;1.3133,.9518,0;-1.5664,2.2132,0;-2.571,2.212,0;-4.1555,2.9115,0;-2.7575,3.934,0;.5008,1.5426,0;-5.2371,-2.8681,0;-6.2479,-1.1378,0;-5.2574,.6085,0;-2.7427,-1.1247,0;-3.4901,-2.4246,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.7321,.2991,0;-2.4016,.2989,0;-3.3327,1.461,0;-6.2398,-2.3736,0;-6.2344,-3.3735,0;-6.7371,-2.8763,0;-7.1851,-.5282,0;-6.3226,-.0223,0;-7.0068,.156,0;-4.3575,2.4541,0;-4.4507,3.3151,0;

Duplicates CHEMBL5195077_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195077_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195077_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195077_s0.sdf

Formula	C₁₅H₁₅FN₄O₄
MW	334.31
InChIKey	ZTABEWDYEQGUNS-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.1345
PSA	103.18
MR	88.3234
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.77941
PM7_Total_Energy_ev	-4432.7763
PM7_Electronic_Energy_ev	-31440.24405
PM7_Dipole_Debye	4.42279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	332.65
PM7_COSMO_Volue_cubic_ang	369.48
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-5.214
PM7_Electronigativity_ev	5.214
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	3.4058877474317213
OPENEYE_Name	(3~{R})-3-(2-fluoro-3,4-dimethoxy-phenyl)-5-isoxazol-5-yl-3,4-dihydropyrazole-2-carboxamide
SMILES	c1cc(c(c(c1C2CC(=NN2C(=O)N)c3ccno3)F)OC)OC
Canonical_SMILES	COc1c(OC)ccc(c1F)[C@H]1CC(=NN1C(=O)N)c1ccno1
InChI	1/C15H15FN4O4/c1-22-12-4-3-8(13(16)14(12)23-2)10-7-9(11-5-6-18-24-11)19-20(10)15(17)21/h3-6,10H,7H2,1-2H3,(H2,17,21)/f/h17H2
InChI_3D	1S/C15H15FN4O4/c1-22-12-4-3-8(13(16)14(12)23-2)10-7-9(11-5-6-18-24-11)19-20(10)15(17)21/h3-6,10H,7H2,1-2H3,(H2,17,21)/t10-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,4,12,5,10,13,9,6,8,7,11,24,19,16,17,18,20,22,23,21/F:m/rA:39cCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d6;d5s7;d3;s9;;s10;s5s12;;;d4;d10;s11s13s17;s11;d11;s9s16;s6s14;s7s15;s8;s1;s2;s3;s4;s12;s12;s13;s14;s14;s14;s15;s15;s15;s19;s19;/rC:-3.2427,-1.126,0;-3.7418,-1.9925,0;;1.0015,0,0;-3.7488,-.2574,0;-4.7418,-1.9994,0;-5.2479,-1.1309,0;-4.7539,-.2555,0;-.3065,.9518,0;-1.2577,1.2604,0;-3.1613,3.0192,0;-2.067,.6704,0;-2.8753,1.259,0;-6.2371,-2.8736,0;-6.7538,-.2753,0;1.3133,.9518,0;-1.5664,2.2132,0;-2.571,2.212,0;-4.1555,2.9115,0;-2.7575,3.934,0;.5008,1.5426,0;-5.2371,-2.8681,0;-6.2479,-1.1378,0;-5.2574,.6085,0;-2.7427,-1.1247,0;-3.4901,-2.4246,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.7321,.2991,0;-2.4016,.2989,0;-3.3327,1.461,0;-6.2398,-2.3736,0;-6.2344,-3.3735,0;-6.7371,-2.8763,0;-7.1851,-.5282,0;-6.3226,-.0223,0;-7.0068,.156,0;-4.3575,2.4541,0;-4.4507,3.3151,0;
Duplicates	CHEMBL5195077_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195077_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195077_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195077_s0.sdf