CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185482 (2527270)

Formula C₁₅H₁₃F₂N₃O₄

MW 337.29

InChIKey FQBMSKMVYAGXFP-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 3.2134

PSA 94.84

MR 79.3533

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.80707

PM7_Total_Energy_ev -4686.62783

PM7_Electronic_Energy_ev -30868.44952

PM7_Dipole_Debye 3.83548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.375

PM7_LUMO_Energy_ev -0.951

PM7_COSMO_Area_square_ang 324.97

PM7_COSMO_Volue_cubic_ang 350.7

PM7_Electron_Affinity_ev 0.951

PM7_Ionization_Energy_ev 8.375

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 2.928821255387931

OPENEYE_Name 6-(3,5-difluoro-4-methoxy-anilino)-1,3-benzodioxole-5-carbohydrazide

SMILES c1c(c(cc2c1OCO2)Nc3cc(c(c(c3)F)OC)F)C(=O)NN

Canonical_SMILES NNC(=O)c1cc2OCOc2cc1Nc1cc(F)c(c(c1)F)OC

InChI 1/C15H13F2N3O4/c1-22-14-9(16)2-7(3-10(14)17)19-11-5-13-12(23-6-24-13)4-8(11)15(21)20-18/h2-5,19H,6,18H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C15H13F2N3O4/c1-22-14-9(16)2-7(3-10(14)17)19-11-5-13-12(23-6-24-13)4-8(11)15(21)20-18/h2-5,19H,6,18H2,1H3,(H,20,21)

AuxInfo 1/1/N:15,3,4,1,2,14,7,5,11,12,6,8,9,10,13,23,24,16,17,18,19,22,20,21/E:(2,3)(9,10)(16,17)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;;s3d10;d4s10;s5;;;;s6s7;s13s16;d13;s8s14;s9s14;s10s15;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s15;s16;s16;s17;s18;/rC:.868,.5079,0;.868,-1.5037,0;-.6469,-3.383,0;-2.382,-3.388,0;;0,-1.0058,0;-1.5129,-2.8829,0;1.736,0,0;1.736,-1.0071,0;-1.5102,-4.8881,0;-.6411,-4.383,0;-2.3851,-4.3931,0;-.8675,.4975,0;3.2858,-.5036,0;-.6355,-6.383,0;-1.7379,1.995,0;-1.5143,-1.8829,0;-.8704,1.4975,0;-1.732,-.005,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5044,-5.8881,0;.227,-4.8793,0;-3.2497,-4.8956,0;.868,1.0079,0;.8677,-2.0037,0;-.2146,-3.1317,0;-2.815,-3.138,0;3.6573,-.169,0;3.6574,-.8382,0;-.388,-5.9486,0;-.883,-6.8175,0;-.201,-6.6305,0;-1.7393,2.4949,0;-2.1701,1.7437,0;-1.9477,-1.6335,0;-.4381,1.7487,0;

Duplicates CHEMBL5185482

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185482.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185482.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185482.sdf

Formula	C₁₅H₁₃F₂N₃O₄
MW	337.29
InChIKey	FQBMSKMVYAGXFP-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	3.2134
PSA	94.84
MR	79.3533
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.80707
PM7_Total_Energy_ev	-4686.62783
PM7_Electronic_Energy_ev	-30868.44952
PM7_Dipole_Debye	3.83548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.375
PM7_LUMO_Energy_ev	-0.951
PM7_COSMO_Area_square_ang	324.97
PM7_COSMO_Volue_cubic_ang	350.7
PM7_Electron_Affinity_ev	0.951
PM7_Ionization_Energy_ev	8.375
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	2.928821255387931
OPENEYE_Name	6-(3,5-difluoro-4-methoxy-anilino)-1,3-benzodioxole-5-carbohydrazide
SMILES	c1c(c(cc2c1OCO2)Nc3cc(c(c(c3)F)OC)F)C(=O)NN
Canonical_SMILES	NNC(=O)c1cc2OCOc2cc1Nc1cc(F)c(c(c1)F)OC
InChI	1/C15H13F2N3O4/c1-22-14-9(16)2-7(3-10(14)17)19-11-5-13-12(23-6-24-13)4-8(11)15(21)20-18/h2-5,19H,6,18H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C15H13F2N3O4/c1-22-14-9(16)2-7(3-10(14)17)19-11-5-13-12(23-6-24-13)4-8(11)15(21)20-18/h2-5,19H,6,18H2,1H3,(H,20,21)
AuxInfo	1/1/N:15,3,4,1,2,14,7,5,11,12,6,8,9,10,13,23,24,16,17,18,19,22,20,21/E:(2,3)(9,10)(16,17)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCNNNOOOOFFHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s1;s2d8;;s3d10;d4s10;s5;;;;s6s7;s13s16;d13;s8s14;s9s14;s10s15;s11;s12;s1;s2;s3;s4;s14;s14;s15;s15;s15;s16;s16;s17;s18;/rC:.868,.5079,0;.868,-1.5037,0;-.6469,-3.383,0;-2.382,-3.388,0;;0,-1.0058,0;-1.5129,-2.8829,0;1.736,0,0;1.736,-1.0071,0;-1.5102,-4.8881,0;-.6411,-4.383,0;-2.3851,-4.3931,0;-.8675,.4975,0;3.2858,-.5036,0;-.6355,-6.383,0;-1.7379,1.995,0;-1.5143,-1.8829,0;-.8704,1.4975,0;-1.732,-.005,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5044,-5.8881,0;.227,-4.8793,0;-3.2497,-4.8956,0;.868,1.0079,0;.8677,-2.0037,0;-.2146,-3.1317,0;-2.815,-3.138,0;3.6573,-.169,0;3.6574,-.8382,0;-.388,-5.9486,0;-.883,-6.8175,0;-.201,-6.6305,0;-1.7393,2.4949,0;-2.1701,1.7437,0;-1.9477,-1.6335,0;-.4381,1.7487,0;
Duplicates	CHEMBL5185482
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185482.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185482.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185482.sdf