CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08379 (7976)

Formula C₁₇H₁₂ClFN₂O₂

MW 330.75

InChIKey NOVPOXGMADEKPP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 3.9455

PSA 54.98

MR 85.7947

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.73723

PM7_Total_Energy_ev -3943.92

PM7_Electronic_Energy_ev -27282.14444

PM7_Dipole_Debye 2.16227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 315.11

PM7_COSMO_Volue_cubic_ang 369.39

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 3.1779902787538066

OPENEYE_Name 3-[(4-chloro-2-fluoro-3-phenoxy-phenyl)methyl]-1~{H}-pyridazin-6-one

SMILES c1ccc(cc1)Oc2c(c(ccc2Cl)Cc3ccc(=O)[nH]n3)F

Canonical_SMILES Clc1ccc(c(c1Oc1ccccc1)F)Cc1ccc(=O)[nH]n1

InChI 1/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)/f/h21H

InChI_3D 1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)

AuxInfo 1/1/N:1,2,3,5,6,4,13,7,14,17,8,15,9,12,16,11,10,23,22,18,19,20,21/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;d8s10;s7d10;;d13;s13;s14;s8s15;d15;s16s18;d16;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s19;/rC:.1946,-4.8747,0;.196,-3.8747,0;1.057,-5.3809,0;3.4634,-.0035,0;1.0687,-3.3758,0;1.9297,-4.8821,0;4.3332,-.5073,0;2.5981,-.5048,0;1.94,-3.877,0;3.4636,-2.0086,0;2.5938,-1.5048,0;4.3377,-1.5124,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7327,-.0036,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;3.4593,-3.0086,0;1.7263,-2.0024,0;5.2031,-2.0136,0;-.2395,-5.1228,0;-.2363,-3.6234,0;1.0541,-5.8809,0;3.4633,.4965,0;1.0694,-2.8758,0;2.3608,-5.1353,0;4.7658,-.2566,0;0,-.5,0;-1.3001,.247,0;1.4821,-.4363,0;1.9833,.4291,0;0,2.5102,0;

Duplicates DB08379

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08379.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08379.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08379.sdf

Formula	C₁₇H₁₂ClFN₂O₂
MW	330.75
InChIKey	NOVPOXGMADEKPP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	3.9455
PSA	54.98
MR	85.7947
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.73723
PM7_Total_Energy_ev	-3943.92
PM7_Electronic_Energy_ev	-27282.14444
PM7_Dipole_Debye	2.16227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	315.11
PM7_COSMO_Volue_cubic_ang	369.39
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	3.1779902787538066
OPENEYE_Name	3-[(4-chloro-2-fluoro-3-phenoxy-phenyl)methyl]-1~{H}-pyridazin-6-one
SMILES	c1ccc(cc1)Oc2c(c(ccc2Cl)Cc3ccc(=O)[nH]n3)F
Canonical_SMILES	Clc1ccc(c(c1Oc1ccccc1)F)Cc1ccc(=O)[nH]n1
InChI	1/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)/f/h21H
InChI_3D	1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)
AuxInfo	1/1/N:1,2,3,5,6,4,13,7,14,17,8,15,9,12,16,11,10,23,22,18,19,20,21/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;d8s10;s7d10;;d13;s13;s14;s8s15;d15;s16s18;d16;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s19;/rC:.1946,-4.8747,0;.196,-3.8747,0;1.057,-5.3809,0;3.4634,-.0035,0;1.0687,-3.3758,0;1.9297,-4.8821,0;4.3332,-.5073,0;2.5981,-.5048,0;1.94,-3.877,0;3.4636,-2.0086,0;2.5938,-1.5048,0;4.3377,-1.5124,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;1.7327,-.0036,0;.8674,1.5027,0;0,2.0102,0;-1.7349,2.0002,0;3.4593,-3.0086,0;1.7263,-2.0024,0;5.2031,-2.0136,0;-.2395,-5.1228,0;-.2363,-3.6234,0;1.0541,-5.8809,0;3.4633,.4965,0;1.0694,-2.8758,0;2.3608,-5.1353,0;4.7658,-.2566,0;0,-.5,0;-1.3001,.247,0;1.4821,-.4363,0;1.9833,.4291,0;0,2.5102,0;
Duplicates	DB08379
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08379.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08379.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08379.sdf