CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04480 (4788)

Formula C₁₈H₁₆FN₃

MW 293.34

InChIKey NBDZLUOYAAVYHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.0058

PSA 30.71

MR 84.739

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.19751

PM7_Total_Energy_ev -3449.48357

PM7_Electronic_Energy_ev -24872.60278

PM7_Dipole_Debye 3.88684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 308.09

PM7_COSMO_Volue_cubic_ang 349.78

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.5675

PM7_Electronigativity_ev 4.5675

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.443149812624429

OPENEYE_Name 3-(4-fluorophenyl)-2-(6-methyl-2-pyridyl)-5,6-dihydro-4~{H}-pyrrolo[1,2-b]pyrazole

SMILES c1cc(nc(c1)C)c2c(c3n(n2)CCC3)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)c1c2CCCn2nc1c1cccc(n1)C

InChI 1/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3

InChI_3D 1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3

AuxInfo 1/0/N:18,1,16,7,6,15,2,3,4,5,17,14,8,10,11,13,9,12,22,19,20,21/E:(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s8;s4d5;s6;s9s11;d9;d7;s13;s15;s16;s14;d11s14;d12;s13s17s20;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:-2.5087,-.8468,0;-.9044,2.6878,0;.751,3.2072,0;-1.2053,3.647,0;.4501,4.1663,0;-1.5087,-.8569,0;-3.0051,.0213,0;.0722,2.4728,0;.5961,.8031,0;-.5296,4.3911,0;-.9999,.0101,0;;1.544,.4845,0;-2.4963,.8883,0;2.4969,.796,0;3.084,-.0206,0;2.4888,-.8311,0;-2.9927,1.7564,0;-1.4911,.887,0;.5797,-.8148,0;1.5339,-.5155,0;-.8289,5.3452,0;-2.7618,-1.2781,0;-1.2422,2.3192,0;1.2389,3.0976,0;-1.6936,3.7544,0;.7895,4.5335,0;-1.2625,-1.292,0;-3.5051,.0242,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4572,.3121,0;3.4539,-.357,0;2.9205,-1.0833,0;2.2831,-1.2868,0;-2.5586,2.0045,0;-3.4267,1.5082,0;-3.2409,2.1904,0;

Duplicates DB04480

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04480.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04480.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04480.sdf

Formula	C₁₈H₁₆FN₃
MW	293.34
InChIKey	NBDZLUOYAAVYHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.0058
PSA	30.71
MR	84.739
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.19751
PM7_Total_Energy_ev	-3449.48357
PM7_Electronic_Energy_ev	-24872.60278
PM7_Dipole_Debye	3.88684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	308.09
PM7_COSMO_Volue_cubic_ang	349.78
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.5675
PM7_Electronigativity_ev	4.5675
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.443149812624429
OPENEYE_Name	3-(4-fluorophenyl)-2-(6-methyl-2-pyridyl)-5,6-dihydro-4~{H}-pyrrolo[1,2-b]pyrazole
SMILES	c1cc(nc(c1)C)c2c(c3n(n2)CCC3)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)c1c2CCCn2nc1c1cccc(n1)C
InChI	1/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3
InChI_3D	1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3
AuxInfo	1/0/N:18,1,16,7,6,15,2,3,4,5,17,14,8,10,11,13,9,12,22,19,20,21/E:(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCCNNNFHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;s2d3;s8;s4d5;s6;s9s11;d9;d7;s13;s15;s16;s14;d11s14;d12;s13s17s20;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:-2.5087,-.8468,0;-.9044,2.6878,0;.751,3.2072,0;-1.2053,3.647,0;.4501,4.1663,0;-1.5087,-.8569,0;-3.0051,.0213,0;.0722,2.4728,0;.5961,.8031,0;-.5296,4.3911,0;-.9999,.0101,0;;1.544,.4845,0;-2.4963,.8883,0;2.4969,.796,0;3.084,-.0206,0;2.4888,-.8311,0;-2.9927,1.7564,0;-1.4911,.887,0;.5797,-.8148,0;1.5339,-.5155,0;-.8289,5.3452,0;-2.7618,-1.2781,0;-1.2422,2.3192,0;1.2389,3.0976,0;-1.6936,3.7544,0;.7895,4.5335,0;-1.2625,-1.292,0;-3.5051,.0242,0;2.2937,1.2529,0;2.9306,1.0448,0;3.4572,.3121,0;3.4539,-.357,0;2.9205,-1.0833,0;2.2831,-1.2868,0;-2.5586,2.0045,0;-3.4267,1.5082,0;-3.2409,2.1904,0;
Duplicates	DB04480
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04480.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04480.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04480.sdf