CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15669 (12581)

Formula C₁₆H₁₅FN₆OS

MW 358.39

InChIKey PPSNFPASKFYPMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 2.96

logP 2.399

PSA 105.04

MR 94.1035

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.85035

PM7_Total_Energy_ev -4220.84886

PM7_Electronic_Energy_ev -31080.41098

PM7_Dipole_Debye 6.08506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -1.561

PM7_COSMO_Area_square_ang 347.32

PM7_COSMO_Volue_cubic_ang 394.95

PM7_Electron_Affinity_ev 1.561

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -5.6

PM7_Electronigativity_ev 5.6

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 3.882149046793761

OPENEYE_Name (4-fluorophenyl)-[(8~{R})-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

SMILES c1cc(ccc1C(=O)N2CCn3c(nnc3C2C)c4nc(ns4)C)F

Canonical_SMILES Fc1ccc(cc1)C(=O)N1CCn2c([C@H]1C)nnc2c1snc(n1)C

InChI 1/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3

InChI_3D 1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:16,15,1,2,3,4,13,12,14,10,5,6,9,7,8,11,24,18,19,17,20,22,21,23,25/E:(3,4)(5,6)/rA:40cCCCCCCCCCCCCCCCCNNNNNNOFSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;s5;;s12;s9;s10;s14;d7;d8s10;d9s17;d10;s7s9s12;s11s13s14;d11;s6;s8s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-3.246,-1.1379,0;-2.3806,.3659,0;-4.1172,-.6365,0;-3.2518,.8673,0;-2.3821,-.6341,0;-4.1246,.3686,0;2.6938,.311,0;3.0028,1.262,0;1.736,-1.0071,0;3.001,2.8797,0;-.8653,-1.507,0;.868,.5079,0;;.868,-1.5037,0;2.6905,3.8303,0;1.9906,-2.8462,0;3.2858,-.5036,0;2.4127,2.0692,0;2.6938,-1.3184,0;3.9544,2.5729,0;1.736,0,0;0,-1.0058,0;-.8639,-2.507,0;-4.9913,.8674,0;3.9552,1.5683,0;-3.2446,-1.6379,0;-1.9476,.6159,0;-4.5491,-.8884,0;-3.2511,1.3673,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;.5468,-1.8869,0;3.1658,3.9855,0;2.2152,3.675,0;2.5353,4.3055,0;1.6071,-3.1669,0;2.3114,-3.2297,0;2.3742,-2.5254,0;

Duplicates DB15669

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15669.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15669.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15669.sdf

Formula	C₁₆H₁₅FN₆OS
MW	358.39
InChIKey	PPSNFPASKFYPMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	2.96
logP	2.399
PSA	105.04
MR	94.1035
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.85035
PM7_Total_Energy_ev	-4220.84886
PM7_Electronic_Energy_ev	-31080.41098
PM7_Dipole_Debye	6.08506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-1.561
PM7_COSMO_Area_square_ang	347.32
PM7_COSMO_Volue_cubic_ang	394.95
PM7_Electron_Affinity_ev	1.561
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-5.6
PM7_Electronigativity_ev	5.6
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	3.882149046793761
OPENEYE_Name	(4-fluorophenyl)-[(8~{R})-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILES	c1cc(ccc1C(=O)N2CCn3c(nnc3C2C)c4nc(ns4)C)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)N1CCn2c([C@H]1C)nnc2c1snc(n1)C
InChI	1/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3
InChI_3D	1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:16,15,1,2,3,4,13,12,14,10,5,6,9,7,8,11,24,18,19,17,20,22,21,23,25/E:(3,4)(5,6)/rA:40cCCCCCCCCCCCCCCCCNNNNNNOFSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;s5;;s12;s9;s10;s14;d7;d8s10;d9s17;d10;s7s9s12;s11s13s14;d11;s6;s8s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-3.246,-1.1379,0;-2.3806,.3659,0;-4.1172,-.6365,0;-3.2518,.8673,0;-2.3821,-.6341,0;-4.1246,.3686,0;2.6938,.311,0;3.0028,1.262,0;1.736,-1.0071,0;3.001,2.8797,0;-.8653,-1.507,0;.868,.5079,0;;.868,-1.5037,0;2.6905,3.8303,0;1.9906,-2.8462,0;3.2858,-.5036,0;2.4127,2.0692,0;2.6938,-1.3184,0;3.9544,2.5729,0;1.736,0,0;0,-1.0058,0;-.8639,-2.507,0;-4.9913,.8674,0;3.9552,1.5683,0;-3.2446,-1.6379,0;-1.9476,.6159,0;-4.5491,-.8884,0;-3.2511,1.3673,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;.5468,-1.8869,0;3.1658,3.9855,0;2.2152,3.675,0;2.5353,4.3055,0;1.6071,-3.1669,0;2.3114,-3.2297,0;2.3742,-2.5254,0;
Duplicates	DB15669
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15669.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15669.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15669.sdf