CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12285 (10037)

Formula C₁₇H₁₇F₂N₅O₃S

MW 409.41

InChIKey YHYKUSGACIYRML-JQHVODBVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 2.6448

PSA 126.13

MR 105.824

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.22246

PM7_Total_Energy_ev -5241.58407

PM7_Electronic_Energy_ev -39048.45309

PM7_Dipole_Debye 6.17846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 376.06

PM7_COSMO_Volue_cubic_ang 434.41

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -5.2105

PM7_Electronigativity_ev 5.2105

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 3.5831213211033393

OPENEYE_Name ~{N}-[3-[(5~{R})-3-amino-2,5-dimethyl-1,1-dioxo-6~{H}-1,2,4-thiadiazin-5-yl]-4-fluoro-phenyl]-5-fluoro-pyridine-2-carboxamide

SMILES c1cc(c(cc1NC(=O)c2ccc(cn2)F)C3(CS(=O)(=O)N(C(=N3)N)C)C)F

Canonical_SMILES Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)N=C(N)N(S(=O)(=O)C1)C)F

InChI 1/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/f/h22H,20H2

InChI_3D 1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1

AuxInfo 1/1/N:16,17,3,1,2,4,5,6,14,9,8,7,10,11,13,12,15,26,27,21,18,22,19,20,23,24,25,28/E:(26,27)/F:m/E:m/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCNNNNNOOOFFSHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s3d6;s2d7;s4;;s11;;s7s14;s15;;s6d11;d12s15;s12s17;s12;s8s13;d13;;;s9;s10;s14s20d24d25;s1;s2;s3;s4;s5;s6;s14;s14;s16;s16;s16;s17;s17;s17;s21;s21;s22;/rC:-2.6055,4.4976,0;-3.4775,4.9976,0;;-.8675,.4975,0;-3.4686,2.9925,0;.8675,1.5027,0;-4.3406,3.4925,0;-2.6054,3.4976,0;.8675,.4975,0;-4.3495,4.4976,0;-.8675,1.5027,0;-4.889,1.2812,0;-1.735,2.0001,0;-6.1922,2.8051,0;-5.2036,2.9874,0;-5.5521,3.9248,0;-6.4583,-.5519,0;0,2.0104,0;-4.557,2.2245,0;-5.8775,1.0989,0;-4.2391,.5212,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-7.4031,2.3548,0;-7.1694,1.0876,0;1.7328,-.0038,0;-5.217,4.9951,0;-6.5341,1.8599,0;-2.1729,4.7483,0;-3.4775,5.4976,0;0,-.5,0;-1.3001,.2469,0;-3.4664,2.4925,0;1.3012,1.7514,0;-6.1951,3.3051,0;-6.6849,2.89,0;-5.0834,4.099,0;-6.0208,3.7505,0;-5.7263,4.3934,0;-6.9299,-.386,0;-5.9866,-.7179,0;-6.6242,-1.0236,0;-4.4057,.0497,0;-3.7475,.6126,0;-1.3057,3.2514,0;

Duplicates DB12285

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12285.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12285.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12285.sdf

Formula	C₁₇H₁₇F₂N₅O₃S
MW	409.41
InChIKey	YHYKUSGACIYRML-JQHVODBVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	2.6448
PSA	126.13
MR	105.824
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.22246
PM7_Total_Energy_ev	-5241.58407
PM7_Electronic_Energy_ev	-39048.45309
PM7_Dipole_Debye	6.17846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	376.06
PM7_COSMO_Volue_cubic_ang	434.41
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-5.2105
PM7_Electronigativity_ev	5.2105
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	3.5831213211033393
OPENEYE_Name	~{N}-[3-[(5~{R})-3-amino-2,5-dimethyl-1,1-dioxo-6~{H}-1,2,4-thiadiazin-5-yl]-4-fluoro-phenyl]-5-fluoro-pyridine-2-carboxamide
SMILES	c1cc(c(cc1NC(=O)c2ccc(cn2)F)C3(CS(=O)(=O)N(C(=N3)N)C)C)F
Canonical_SMILES	Fc1ccc(nc1)C(=O)Nc1ccc(c(c1)[C@@]1(C)N=C(N)N(S(=O)(=O)C1)C)F
InChI	1/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/f/h22H,20H2
InChI_3D	1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
AuxInfo	1/1/N:16,17,3,1,2,4,5,6,14,9,8,7,10,11,13,12,15,26,27,21,18,22,19,20,23,24,25,28/E:(26,27)/F:m/E:m/CRV:28.6/rA:45cCCCCCCCCCCCCCCCCCNNNNNOOOFFSHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s3d6;s2d7;s4;;s11;;s7s14;s15;;s6d11;d12s15;s12s17;s12;s8s13;d13;;;s9;s10;s14s20d24d25;s1;s2;s3;s4;s5;s6;s14;s14;s16;s16;s16;s17;s17;s17;s21;s21;s22;/rC:-2.6055,4.4976,0;-3.4775,4.9976,0;;-.8675,.4975,0;-3.4686,2.9925,0;.8675,1.5027,0;-4.3406,3.4925,0;-2.6054,3.4976,0;.8675,.4975,0;-4.3495,4.4976,0;-.8675,1.5027,0;-4.889,1.2812,0;-1.735,2.0001,0;-6.1922,2.8051,0;-5.2036,2.9874,0;-5.5521,3.9248,0;-6.4583,-.5519,0;0,2.0104,0;-4.557,2.2245,0;-5.8775,1.0989,0;-4.2391,.5212,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-7.4031,2.3548,0;-7.1694,1.0876,0;1.7328,-.0038,0;-5.217,4.9951,0;-6.5341,1.8599,0;-2.1729,4.7483,0;-3.4775,5.4976,0;0,-.5,0;-1.3001,.2469,0;-3.4664,2.4925,0;1.3012,1.7514,0;-6.1951,3.3051,0;-6.6849,2.89,0;-5.0834,4.099,0;-6.0208,3.7505,0;-5.7263,4.3934,0;-6.9299,-.386,0;-5.9866,-.7179,0;-6.6242,-1.0236,0;-4.4057,.0497,0;-3.7475,.6126,0;-1.3057,3.2514,0;
Duplicates	DB12285
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12285.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12285.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12285.sdf