CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07935_t0 (7439)

Formula C₁₆H₉FN₄O

MW 292.27

InChIKey JYAHFMKZJRVTDT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.54606

PSA 85.49

MR 76.9637

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.60191

PM7_Total_Energy_ev -3589.4324

PM7_Electronic_Energy_ev -23617.35381

PM7_Dipole_Debye 5.01027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev -1.514

PM7_COSMO_Area_square_ang 301.84

PM7_COSMO_Volue_cubic_ang 332.97

PM7_Electron_Affinity_ev 1.514

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 7.681

PM7_Global_Hardness_ev 3.8405

PM7_Global_Softness_ev 0.2603827626611118

PM7_Chemical_Potential_ev -5.3545

PM7_Electronigativity_ev 5.3545

PM7_Back_Donation_Energy_ev -0.960125

PM7_Electrophilicity_ev 3.732674163520375

OPENEYE_Name 5-[(5-fluoro-3-methyl-1~{H}-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

SMILES C(#N)c1cc(cc(c1)Oc2c3c(ccc2F)[nH]nc3C)C#N

Canonical_SMILES N#Cc1cc(cc(c1)C#N)Oc1c(F)ccc2c1c(C)n[nH]2

InChI 1/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)/f/h21H

InChI_3D 1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)

AuxInfo 1/1/N:16,4,3,5,6,7,1,2,15,8,9,12,14,11,10,13,22,17,18,19,20,21/E:(5,6)(7,8)(10,11)(18,19)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHH/rB:;;d3;;;;s1d5s6;s2s5d7;;s3d10;d6s7;s10;s4d13;s10;s15;t1;t2;d15;s11s19;s12s13;s14;s3;s4;s5;s6;s7;s16;s16;s16;s20;/rC:-3.259,-1.877,0;-1.5279,-4.8793,0;.868,1.5137,0;0,1.0058,0;-2.3902,-3.3763,0;-1.5218,-1.8741,0;-.6551,-3.3772,0;-2.3926,-2.3762,0;-1.5259,-3.8793,0;1.736,-.0013,0;1.736,1.0058,0;-.6486,-2.372,0;.868,-.4979,0;;2.6938,-.3126,0;3.0028,-1.2637,0;-4.1255,-1.3778,0;-1.5299,-5.8793,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;-.8653,-.5012,0;.868,2.0137,0;-.4337,1.2545,0;-2.8234,-3.626,0;-1.5229,-1.3741,0;-.223,-3.6287,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;2.8483,1.7923,0;

Duplicates DB07935_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07935_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07935_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07935_t0.sdf

Formula	C₁₆H₉FN₄O
MW	292.27
InChIKey	JYAHFMKZJRVTDT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.54606
PSA	85.49
MR	76.9637
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.60191
PM7_Total_Energy_ev	-3589.4324
PM7_Electronic_Energy_ev	-23617.35381
PM7_Dipole_Debye	5.01027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	-1.514
PM7_COSMO_Area_square_ang	301.84
PM7_COSMO_Volue_cubic_ang	332.97
PM7_Electron_Affinity_ev	1.514
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	7.681
PM7_Global_Hardness_ev	3.8405
PM7_Global_Softness_ev	0.2603827626611118
PM7_Chemical_Potential_ev	-5.3545
PM7_Electronigativity_ev	5.3545
PM7_Back_Donation_Energy_ev	-0.960125
PM7_Electrophilicity_ev	3.732674163520375
OPENEYE_Name	5-[(5-fluoro-3-methyl-1~{H}-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
SMILES	C(#N)c1cc(cc(c1)Oc2c3c(ccc2F)[nH]nc3C)C#N
Canonical_SMILES	N#Cc1cc(cc(c1)C#N)Oc1c(F)ccc2c1c(C)n[nH]2
InChI	1/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)/f/h21H
InChI_3D	1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
AuxInfo	1/1/N:16,4,3,5,6,7,1,2,15,8,9,12,14,11,10,13,22,17,18,19,20,21/E:(5,6)(7,8)(10,11)(18,19)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHH/rB:;;d3;;;;s1d5s6;s2s5d7;;s3d10;d6s7;s10;s4d13;s10;s15;t1;t2;d15;s11s19;s12s13;s14;s3;s4;s5;s6;s7;s16;s16;s16;s20;/rC:-3.259,-1.877,0;-1.5279,-4.8793,0;.868,1.5137,0;0,1.0058,0;-2.3902,-3.3763,0;-1.5218,-1.8741,0;-.6551,-3.3772,0;-2.3926,-2.3762,0;-1.5259,-3.8793,0;1.736,-.0013,0;1.736,1.0058,0;-.6486,-2.372,0;.868,-.4979,0;;2.6938,-.3126,0;3.0028,-1.2637,0;-4.1255,-1.3778,0;-1.5299,-5.8793,0;3.2858,.5022,0;2.6938,1.3168,0;.8674,-1.4979,0;-.8653,-.5012,0;.868,2.0137,0;-.4337,1.2545,0;-2.8234,-3.626,0;-1.5229,-1.3741,0;-.223,-3.6287,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.1573,-1.7392,0;2.8483,1.7923,0;
Duplicates	DB07935_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07935_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07935_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07935_t0.sdf