CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01582 (1809)

Formula C₁₂H₁₄N₄O₂S

MW 278.33

InChIKey ASWVTGNCAZCNNR-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP 3.2114

PSA 106.35

MR 73.4821

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.1508

PM7_Total_Energy_ev -3174.93961

PM7_Electronic_Energy_ev -21711.63599

PM7_Dipole_Debye 9.302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 277.83

PM7_COSMO_Volue_cubic_ang 316.31

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -4.6835

PM7_Electronigativity_ev 4.6835

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 2.5742485917145874

OPENEYE_Name 4-amino-~{N}-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2nc(cc(n2)C)C

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C

InChI 1/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H

InChI_3D 1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

AuxInfo 1/1/N:11,12,1,2,3,4,5,8,9,6,7,10,15,13,14,16,17,18,19/E:(1,2)(3,4)(5,6)(8,9)(14,15)(17,18)/F:m/E:m/CRV:19.6/rA:33nCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s8;s9;s8d10;d9s10;s6;s10;;;s7s16d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s15;s15;s16;/rC:3.4799,5.013,0;1.7449,5.018,0;3.477,4.0078,0;1.742,4.0128,0;;2.6139,5.513,0;2.608,3.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.513,0;2.6023,1.5026,0;3.6052,2.4997,0;1.6052,2.5055,0;2.6052,2.5026,0;3.9133,5.2623,0;1.313,5.2699,0;3.91,3.7578,0;1.3076,3.7653,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.1845,6.7642,0;3.0505,6.7617,0;3.0346,1.2513,0;

Duplicates DB01582

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01582.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01582.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01582.sdf

Formula	C₁₂H₁₄N₄O₂S
MW	278.33
InChIKey	ASWVTGNCAZCNNR-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	3.2114
PSA	106.35
MR	73.4821
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.1508
PM7_Total_Energy_ev	-3174.93961
PM7_Electronic_Energy_ev	-21711.63599
PM7_Dipole_Debye	9.302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	277.83
PM7_COSMO_Volue_cubic_ang	316.31
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-4.6835
PM7_Electronigativity_ev	4.6835
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	2.5742485917145874
OPENEYE_Name	4-amino-~{N}-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2nc(cc(n2)C)C
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C
InChI	1/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H
InChI_3D	1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
AuxInfo	1/1/N:11,12,1,2,3,4,5,8,9,6,7,10,15,13,14,16,17,18,19/E:(1,2)(3,4)(5,6)(8,9)(14,15)(17,18)/F:m/E:m/CRV:19.6/rA:33nCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s8;s9;s8d10;d9s10;s6;s10;;;s7s16d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s15;s15;s16;/rC:3.4799,5.013,0;1.7449,5.018,0;3.477,4.0078,0;1.742,4.0128,0;;2.6139,5.513,0;2.608,3.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;2.6167,6.513,0;2.6023,1.5026,0;3.6052,2.4997,0;1.6052,2.5055,0;2.6052,2.5026,0;3.9133,5.2623,0;1.313,5.2699,0;3.91,3.7578,0;1.3076,3.7653,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;2.1845,6.7642,0;3.0505,6.7617,0;3.0346,1.2513,0;
Duplicates	DB01582
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01582.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01582.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01582.sdf