CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06579 (5926)

Formula C₁₈H₁₈FN₇

MW 351.39

InChIKey UAMAIHOEGLEXSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 2.8311

PSA 73.79

MR 95.051

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.51786

PM7_Total_Energy_ev -4220.27189

PM7_Electronic_Energy_ev -34161.47783

PM7_Dipole_Debye 4.73934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 344.95

PM7_COSMO_Volue_cubic_ang 416.25

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 3.2219600260901977

OPENEYE_Name 7-[[2-(3-fluoro-2-pyridyl)imidazol-1-yl]methyl]-2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine

SMILES c1cc(c(nc1)c2nccn2Cc3c(c4nc(nn4cn3)C)CCC)F

Canonical_SMILES CCCc1c(ncn2c1nc(n2)C)Cn1ccnc1c1ncccc1F

InChI 1/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3

InChI_3D 1S/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3

AuxInfo 1/0/N:15,14,18,1,16,2,3,4,5,17,11,10,12,6,13,7,9,8,26,19,20,23,21,22,24,25/rA:44nCCCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d6;s7;;;;s9;d12;s10;;s12;s13;s15s16;d3s7;s4d8;d9s10;d10;d11s13;s5s8s17;s9s11s22;s6;s1;s2;s3;s4;s5;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-3.2855,-2.3522,0;-4.0248,-1.6787,0;-2.3286,-2.0443,0;-2.8222,2.1984,0;-1.8443,1.9892,0;-3.8169,-.7005,0;-2.86,-.3927,0;-2.6522,.5855,0;1.736,0,0;3.2858,-.5036,0;.868,-1.5037,0;.868,.5079,0;;4.2858,-.5035,0;1.868,2.5079,0;.868,1.5079,0;-.8675,.4975,0;.868,2.5079,0;-2.111,-1.063,0;-3.3217,1.3304,0;2.6938,.311,0;2.6938,-1.3184,0;0,-1.0058,0;-1.735,.995,0;1.736,-1.0071,0;-4.5591,-.0303,0;-3.3916,-2.8408,0;-4.5008,-1.8318,0;-1.959,-2.381,0;-3.0256,2.6551,0;-1.4733,2.3244,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;1.868,3.0079,0;1.868,2.0079,0;2.368,2.5079,0;.368,1.5079,0;1.368,1.5079,0;-1.1162,.0637,0;-.6187,.9312,0;.868,3.0079,0;.368,2.5079,0;

Duplicates DB06579

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06579.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06579.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06579.sdf

Formula	C₁₈H₁₈FN₇
MW	351.39
InChIKey	UAMAIHOEGLEXSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	2.8311
PSA	73.79
MR	95.051
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.51786
PM7_Total_Energy_ev	-4220.27189
PM7_Electronic_Energy_ev	-34161.47783
PM7_Dipole_Debye	4.73934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	344.95
PM7_COSMO_Volue_cubic_ang	416.25
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	3.2219600260901977
OPENEYE_Name	7-[[2-(3-fluoro-2-pyridyl)imidazol-1-yl]methyl]-2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILES	c1cc(c(nc1)c2nccn2Cc3c(c4nc(nn4cn3)C)CCC)F
Canonical_SMILES	CCCc1c(ncn2c1nc(n2)C)Cn1ccnc1c1ncccc1F
InChI	1/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3
InChI_3D	1S/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3
AuxInfo	1/0/N:15,14,18,1,16,2,3,4,5,17,11,10,12,6,13,7,9,8,26,19,20,23,21,22,24,25/rA:44nCCCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d6;s7;;;;s9;d12;s10;;s12;s13;s15s16;d3s7;s4d8;d9s10;d10;d11s13;s5s8s17;s9s11s22;s6;s1;s2;s3;s4;s5;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-3.2855,-2.3522,0;-4.0248,-1.6787,0;-2.3286,-2.0443,0;-2.8222,2.1984,0;-1.8443,1.9892,0;-3.8169,-.7005,0;-2.86,-.3927,0;-2.6522,.5855,0;1.736,0,0;3.2858,-.5036,0;.868,-1.5037,0;.868,.5079,0;;4.2858,-.5035,0;1.868,2.5079,0;.868,1.5079,0;-.8675,.4975,0;.868,2.5079,0;-2.111,-1.063,0;-3.3217,1.3304,0;2.6938,.311,0;2.6938,-1.3184,0;0,-1.0058,0;-1.735,.995,0;1.736,-1.0071,0;-4.5591,-.0303,0;-3.3916,-2.8408,0;-4.5008,-1.8318,0;-1.959,-2.381,0;-3.0256,2.6551,0;-1.4733,2.3244,0;.8677,-2.0037,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;1.868,3.0079,0;1.868,2.0079,0;2.368,2.5079,0;.368,1.5079,0;1.368,1.5079,0;-1.1162,.0637,0;-.6187,.9312,0;.868,3.0079,0;.368,2.5079,0;
Duplicates	DB06579
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06579.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06579.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06579.sdf