CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14774 (12020)

Formula C₂₃H₁₇FN₆O₂

MW 428.43

InChIKey KVHRYLNQDWXAGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.4186

PSA 79.76

MR 115.964

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.55555

PM7_Total_Energy_ev -5222.15219

PM7_Electronic_Energy_ev -43630.74785

PM7_Dipole_Debye 6.65493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 412.98

PM7_COSMO_Volue_cubic_ang 477.71

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.056

PM7_Global_Hardness_ev 3.528

PM7_Global_Softness_ev 0.2834467120181406

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -0.882

PM7_Electrophilicity_ev 3.551592403628118

OPENEYE_Name 1-(2-fluoro-4-pyrazol-1-yl-phenyl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

SMILES c1ccc(cc1)n2c(ccn2)c3c(=O)c(cn(n3)c4ccc(cc4F)n5cccn5)OC

Canonical_SMILES COc1cn(nc(c1=O)c1ccnn1c1ccccc1)c1ccc(cc1F)n1cccn1

InChI 1/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3

InChI_3D 1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3

AuxInfo 1/0/N:23,1,2,3,8,4,5,6,7,9,11,12,13,10,19,14,15,17,16,18,21,20,22,32,24,25,26,27,29,28,30,31/E:(3,4)(6,7)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;s8;s9;d8;d4s5;s6d10;s7;s10d16;d9;;s18;d19;s20s21;;d11;d12;d20;s13s15s24;s14s18s25;s16s19s26;d22;s21s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s23;s23;s23;/rC:4.7936,2.474,0;3.8412,2.1689,0;5.5379,1.8061,0;3.6311,1.1859,0;5.3277,.8231,0;1.7395,4.0127,0;1.7394,3.0126,0;.386,7.0624,0;3.3512,-1.8734,0;.0043,4.0177,0;1.3859,7.0567,0;4.3293,-2.0812,0;.0737,6.1108,0;4.3733,.508,0;.8763,4.5177,0;.8674,2.5126,0;-.0046,3.0126,0;3.2491,-.8771,0;0,1.0051,0;1.7348,0,0;;.8674,-.4976,0;-2.381,-.3783,0;1.6955,6.1055,0;4.8347,-1.2179,0;1.7348,1.0051,0;.8807,5.5177,0;4.1642,-.4699,0;.8674,1.5126,0;.8674,-1.4976,0;-1.5143,-.8771,0;-.8721,2.5152,0;4.8981,2.9629,0;3.4705,2.5044,0;6.0134,1.9607,0;3.1549,1.0333,0;5.6999,.4892,0;2.1732,4.2614,0;2.172,2.762,0;.0938,7.4681,0;2.9792,-2.2075,0;-.4272,4.2703,0;1.6809,7.4605,0;4.5313,-2.5386,0;-.4025,5.9583,0;-.4337,1.2538,0;-2.6305,-.8117,0;-2.1316,.0551,0;-2.8144,-.1289,0;

Duplicates DB14774

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14774.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14774.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14774.sdf

Formula	C₂₃H₁₇FN₆O₂
MW	428.43
InChIKey	KVHRYLNQDWXAGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.4186
PSA	79.76
MR	115.964
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.55555
PM7_Total_Energy_ev	-5222.15219
PM7_Electronic_Energy_ev	-43630.74785
PM7_Dipole_Debye	6.65493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	412.98
PM7_COSMO_Volue_cubic_ang	477.71
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.056
PM7_Global_Hardness_ev	3.528
PM7_Global_Softness_ev	0.2834467120181406
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-0.882
PM7_Electrophilicity_ev	3.551592403628118
OPENEYE_Name	1-(2-fluoro-4-pyrazol-1-yl-phenyl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
SMILES	c1ccc(cc1)n2c(ccn2)c3c(=O)c(cn(n3)c4ccc(cc4F)n5cccn5)OC
Canonical_SMILES	COc1cn(nc(c1=O)c1ccnn1c1ccccc1)c1ccc(cc1F)n1cccn1
InChI	1/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3
InChI_3D	1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3
AuxInfo	1/0/N:23,1,2,3,8,4,5,6,7,9,11,12,13,10,19,14,15,17,16,18,21,20,22,32,24,25,26,27,29,28,30,31/E:(3,4)(6,7)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;s8;s9;d8;d4s5;s6d10;s7;s10d16;d9;;s18;d19;s20s21;;d11;d12;d20;s13s15s24;s14s18s25;s16s19s26;d22;s21s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s23;s23;s23;/rC:4.7936,2.474,0;3.8412,2.1689,0;5.5379,1.8061,0;3.6311,1.1859,0;5.3277,.8231,0;1.7395,4.0127,0;1.7394,3.0126,0;.386,7.0624,0;3.3512,-1.8734,0;.0043,4.0177,0;1.3859,7.0567,0;4.3293,-2.0812,0;.0737,6.1108,0;4.3733,.508,0;.8763,4.5177,0;.8674,2.5126,0;-.0046,3.0126,0;3.2491,-.8771,0;0,1.0051,0;1.7348,0,0;;.8674,-.4976,0;-2.381,-.3783,0;1.6955,6.1055,0;4.8347,-1.2179,0;1.7348,1.0051,0;.8807,5.5177,0;4.1642,-.4699,0;.8674,1.5126,0;.8674,-1.4976,0;-1.5143,-.8771,0;-.8721,2.5152,0;4.8981,2.9629,0;3.4705,2.5044,0;6.0134,1.9607,0;3.1549,1.0333,0;5.6999,.4892,0;2.1732,4.2614,0;2.172,2.762,0;.0938,7.4681,0;2.9792,-2.2075,0;-.4272,4.2703,0;1.6809,7.4605,0;4.5313,-2.5386,0;-.4025,5.9583,0;-.4337,1.2538,0;-2.6305,-.8117,0;-2.1316,.0551,0;-2.8144,-.1289,0;
Duplicates	DB14774
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14774.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14774.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14774.sdf