CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02918 (3195)

Formula C₁₂H₁₀F₂N₂O₃

MW 268.22

InChIKey HJMQDJPMQIHLPB-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 2.0469

PSA 64.21

MR 63.3797

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.75073

PM7_Total_Energy_ev -3797.08193

PM7_Electronic_Energy_ev -21722.08524

PM7_Dipole_Debye 3.50255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 270.69

PM7_COSMO_Volue_cubic_ang 285.16

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.278

PM7_Global_Hardness_ev 4.139

PM7_Global_Softness_ev 0.24160425223483933

PM7_Chemical_Potential_ev -5.355

PM7_Electronigativity_ev 5.355

PM7_Back_Donation_Energy_ev -1.03475

PM7_Electrophilicity_ev 3.4641247885962794

OPENEYE_Name 3-[4-(difluoromethoxy)-3-methoxy-phenyl]-1~{H}-pyridazin-6-one

SMILES c1cc(c(cc1c2ccc(=O)[nH]n2)OC)OC(F)F

Canonical_SMILES COc1cc(ccc1OC(F)F)c1ccc(=O)[nH]n1

InChI 1/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)

AuxInfo 1/1/N:11,1,7,2,8,3,4,9,5,6,10,12,18,19,13,14,15,16,17/E:(13,14)/F:m/E:m/rA:29nCCCCCCCCCCCCNNOOOFFHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4s7;s8;;;d9;s10s13;d10;s6s11;s5s12;s12;s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s14;/rC:1.7328,-1.0036,0;2.596,-1.5086,0;2.6047,.4965,0;1.7327,-.0036,0;3.4679,-1.0085,0;3.4767,-.0034,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;5.2087,-.0083,0;4.3253,-2.5135,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;4.3441,.4942,0;4.331,-1.5135,0;5.3252,-2.5192,0;4.3195,-3.5134,0;1.2991,-1.2524,0;2.5938,-2.0086,0;2.6046,.9965,0;0,-.5,0;-1.3001,.247,0;4.9575,-.4406,0;5.46,.424,0;5.641,-.2595,0;3.8253,-2.5106,0;0,2.5102,0;

Duplicates DB02918

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02918.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02918.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02918.sdf

Formula	C₁₂H₁₀F₂N₂O₃
MW	268.22
InChIKey	HJMQDJPMQIHLPB-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	2.0469
PSA	64.21
MR	63.3797
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.75073
PM7_Total_Energy_ev	-3797.08193
PM7_Electronic_Energy_ev	-21722.08524
PM7_Dipole_Debye	3.50255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	270.69
PM7_COSMO_Volue_cubic_ang	285.16
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.278
PM7_Global_Hardness_ev	4.139
PM7_Global_Softness_ev	0.24160425223483933
PM7_Chemical_Potential_ev	-5.355
PM7_Electronigativity_ev	5.355
PM7_Back_Donation_Energy_ev	-1.03475
PM7_Electrophilicity_ev	3.4641247885962794
OPENEYE_Name	3-[4-(difluoromethoxy)-3-methoxy-phenyl]-1~{H}-pyridazin-6-one
SMILES	c1cc(c(cc1c2ccc(=O)[nH]n2)OC)OC(F)F
Canonical_SMILES	COc1cc(ccc1OC(F)F)c1ccc(=O)[nH]n1
InChI	1/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)
AuxInfo	1/1/N:11,1,7,2,8,3,4,9,5,6,10,12,18,19,13,14,15,16,17/E:(13,14)/F:m/E:m/rA:29nCCCCCCCCCCCCNNOOOFFHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4s7;s8;;;d9;s10s13;d10;s6s11;s5s12;s12;s12;s1;s2;s3;s7;s8;s11;s11;s11;s12;s14;/rC:1.7328,-1.0036,0;2.596,-1.5086,0;2.6047,.4965,0;1.7327,-.0036,0;3.4679,-1.0085,0;3.4767,-.0034,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;5.2087,-.0083,0;4.3253,-2.5135,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;4.3441,.4942,0;4.331,-1.5135,0;5.3252,-2.5192,0;4.3195,-3.5134,0;1.2991,-1.2524,0;2.5938,-2.0086,0;2.6046,.9965,0;0,-.5,0;-1.3001,.247,0;4.9575,-.4406,0;5.46,.424,0;5.641,-.2595,0;3.8253,-2.5106,0;0,2.5102,0;
Duplicates	DB02918
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02918.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02918.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02918.sdf