CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04518 (4824)

Formula C₁₅H₁₄N₄OS

MW 298.36

InChIKey JJDRRZFRTKZLFT-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.7391

PSA 99.17

MR 84.6387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.48208

PM7_Total_Energy_ev -3247.59881

PM7_Electronic_Energy_ev -22774.65571

PM7_Dipole_Debye 3.58363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 308.48

PM7_COSMO_Volue_cubic_ang 342.53

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 3.2225067729083667

OPENEYE_Name 3-[[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]amino]phenol

SMILES c1cc(cc(c1)O)Nc2nccc(n2)c3c(nc(s3)C)C

Canonical_SMILES Oc1cccc(c1)Nc1nccc(n1)c1sc(nc1C)C

InChI 1/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)/f/h18H

InChI_3D 1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)

AuxInfo 1/1/N:14,15,1,2,3,4,6,5,11,12,7,8,9,10,13,16,18,19,17,20,21/F:m/rA:35nCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4;s9;d10;;;s11;s12;s6d13;d9s13;s11d12;s7s13;s8;s10s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s19;s20;/rC:5.2018,.9976,0;4.3351,1.4963,0;5.2004,-.0076,0;;3.4654,-.0051,0;0,1.0051,0;3.4668,1.0001,0;4.3322,-.5141,0;.8674,-.4976,0;.8674,-2.2476,0;.0566,-2.8329,0;1.3673,-3.7881,0;1.7348,1.0051,0;-.894,-2.5223,0;1.9537,-4.5981,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;2.6023,1.5026,0;4.3307,-1.5141,0;1.6784,-2.8331,0;5.6349,1.2476,0;4.3358,1.9963,0;5.6338,-.2569,0;-.4327,-.2506,0;3.0313,-.2532,0;-.4337,1.2538,0;-1.0493,-2.9976,0;-.7386,-2.047,0;-1.3692,-2.367,0;1.5487,-4.8913,0;2.3587,-4.3049,0;2.2469,-5.0032,0;2.6037,2.0026,0;4.7634,-1.7647,0;

Duplicates DB04518

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04518.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04518.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04518.sdf

Formula	C₁₅H₁₄N₄OS
MW	298.36
InChIKey	JJDRRZFRTKZLFT-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.7391
PSA	99.17
MR	84.6387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.48208
PM7_Total_Energy_ev	-3247.59881
PM7_Electronic_Energy_ev	-22774.65571
PM7_Dipole_Debye	3.58363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	308.48
PM7_COSMO_Volue_cubic_ang	342.53
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	3.2225067729083667
OPENEYE_Name	3-[[4-(2,4-dimethylthiazol-5-yl)pyrimidin-2-yl]amino]phenol
SMILES	c1cc(cc(c1)O)Nc2nccc(n2)c3c(nc(s3)C)C
Canonical_SMILES	Oc1cccc(c1)Nc1nccc(n1)c1sc(nc1C)C
InChI	1/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)/f/h18H
InChI_3D	1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)
AuxInfo	1/1/N:14,15,1,2,3,4,6,5,11,12,7,8,9,10,13,16,18,19,17,20,21/F:m/rA:35nCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s4;s9;d10;;;s11;s12;s6d13;d9s13;s11d12;s7s13;s8;s10s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s19;s20;/rC:5.2018,.9976,0;4.3351,1.4963,0;5.2004,-.0076,0;;3.4654,-.0051,0;0,1.0051,0;3.4668,1.0001,0;4.3322,-.5141,0;.8674,-.4976,0;.8674,-2.2476,0;.0566,-2.8329,0;1.3673,-3.7881,0;1.7348,1.0051,0;-.894,-2.5223,0;1.9537,-4.5981,0;.8674,1.5126,0;1.7348,0,0;.3657,-3.7854,0;2.6023,1.5026,0;4.3307,-1.5141,0;1.6784,-2.8331,0;5.6349,1.2476,0;4.3358,1.9963,0;5.6338,-.2569,0;-.4327,-.2506,0;3.0313,-.2532,0;-.4337,1.2538,0;-1.0493,-2.9976,0;-.7386,-2.047,0;-1.3692,-2.367,0;1.5487,-4.8913,0;2.3587,-4.3049,0;2.2469,-5.0032,0;2.6037,2.0026,0;4.7634,-1.7647,0;
Duplicates	DB04518
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04518.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04518.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04518.sdf