CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08414 (8016)

Formula C₁₃H₁₁ClN₄OS

MW 306.77

InChIKey ATCRIOJPQXDFNY-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.2879

PSA 103.13

MR 80.0284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.35034

PM7_Total_Energy_ev -3227.70786

PM7_Electronic_Energy_ev -21951.03525

PM7_Dipole_Debye 3.18814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 290.79

PM7_COSMO_Volue_cubic_ang 338.45

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 2.871157362970447

OPENEYE_Name 6-chloro-2-[(1~{S})-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl-pyrimidin-4-amine

SMILES c1coc2c1cc(nc2)C(C)Sc3nc(cc(n3)Cl)N

Canonical_SMILES Nc1nc(nc(c1)Cl)S[C@H](c1ncc2c(c1)cco2)C

InChI 1/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/f/h15H2

InChI_3D 1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1

AuxInfo 1/1/N:12,1,5,2,3,4,13,6,8,7,10,9,11,20,17,14,16,15,18,19/F:m/rA:31cCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHH/rB:;;;d1;s1d2;d4s6;s2;d3;s3;;;s8s12;s4d8;s9d11;d10s11;s9;s5s7;s11s13;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s17;s17;/rC:2.6938,-.3125,0;.868,-.4978,0;-1.8704,-3.9666,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;-.8653,-3.9681,0;-2.3667,-3.0985,0;-.8628,-2.2333,0;-1.3666,.3641,0;-.8653,-.5013,0;0,1.0058,0;-.3566,-3.1014,0;-1.8679,-2.2318,0;-.3691,-4.8363,0;2.6938,1.3169,0;-.3641,-1.3666,0;-3.3667,-3.0971,0;2.8483,-.788,0;.8677,-.9978,0;-2.1216,-4.399,0;.868,2.0138,0;3.7858,.5023,0;-1.7992,.1134,0;-.9339,.6147,0;-1.6172,.7967,0;-1.298,-.7519,0;-.6209,-5.2682,0;.1309,-4.8384,0;

Duplicates DB08414

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08414.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08414.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08414.sdf

Formula	C₁₃H₁₁ClN₄OS
MW	306.77
InChIKey	ATCRIOJPQXDFNY-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.2879
PSA	103.13
MR	80.0284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.35034
PM7_Total_Energy_ev	-3227.70786
PM7_Electronic_Energy_ev	-21951.03525
PM7_Dipole_Debye	3.18814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	290.79
PM7_COSMO_Volue_cubic_ang	338.45
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	2.871157362970447
OPENEYE_Name	6-chloro-2-[(1~{S})-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl-pyrimidin-4-amine
SMILES	c1coc2c1cc(nc2)C(C)Sc3nc(cc(n3)Cl)N
Canonical_SMILES	Nc1nc(nc(c1)Cl)S[C@H](c1ncc2c(c1)cco2)C
InChI	1/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/f/h15H2
InChI_3D	1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
AuxInfo	1/1/N:12,1,5,2,3,4,13,6,8,7,10,9,11,20,17,14,16,15,18,19/F:m/rA:31cCCCCCCCCCCCCCNNNNOSClHHHHHHHHHHH/rB:;;;d1;s1d2;d4s6;s2;d3;s3;;;s8s12;s4d8;s9d11;d10s11;s9;s5s7;s11s13;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s17;s17;/rC:2.6938,-.3125,0;.868,-.4978,0;-1.8704,-3.9666,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;;-.8653,-3.9681,0;-2.3667,-3.0985,0;-.8628,-2.2333,0;-1.3666,.3641,0;-.8653,-.5013,0;0,1.0058,0;-.3566,-3.1014,0;-1.8679,-2.2318,0;-.3691,-4.8363,0;2.6938,1.3169,0;-.3641,-1.3666,0;-3.3667,-3.0971,0;2.8483,-.788,0;.8677,-.9978,0;-2.1216,-4.399,0;.868,2.0138,0;3.7858,.5023,0;-1.7992,.1134,0;-.9339,.6147,0;-1.6172,.7967,0;-1.298,-.7519,0;-.6209,-5.2682,0;.1309,-4.8384,0;
Duplicates	DB08414
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08414.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08414.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08414.sdf