CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13283 (11017)

Formula C₁₂H₁₄N₄O₂S

MW 278.33

InChIKey YZMCKZRAOLZXAZ-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 0.82

logP 3.2114

PSA 106.35

MR 73.4821

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.16816

PM7_Total_Energy_ev -3175.21342

PM7_Electronic_Energy_ev -21467.28245

PM7_Dipole_Debye 4.86642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 282.1

PM7_COSMO_Volue_cubic_ang 315.4

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -4.5845

PM7_Electronigativity_ev 4.5845

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 2.5012067416398907

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

SMILES c1cc(ccc1N)S(=O)(=O)Nc2cc(nc(n2)C)C

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C

InChI 1/C12H14N4O2S/c1-8-7-12(15-9(2)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/c1-8-7-12(15-9(2)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:11,12,1,2,3,4,5,8,10,6,7,9,15,13,14,16,17,18,19/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:19.6/rA:33nCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s8;s10;s8d10;d9s10;s6;s9;;;s7s16d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s15;s15;s16;/rC:3.4759,-4.0053,0;4.3434,-2.5028,0;2.6054,-3.5027,0;3.4729,-2.0002,0;;4.3405,-3.5028,0;2.5994,-2.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;5.2065,-4.0028,0;.8674,-1.4976,0;1.2334,-2.8636,0;2.2334,-1.1316,0;1.7334,-1.9976,0;3.4766,-4.5053,0;4.7768,-2.2534,0;2.1731,-3.754,0;3.4744,-1.5002,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;5.6395,-3.7528,0;5.2065,-4.5028,0;.4344,-1.7476,0;

Duplicates DB13283

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13283.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13283.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13283.sdf

Formula	C₁₂H₁₄N₄O₂S
MW	278.33
InChIKey	YZMCKZRAOLZXAZ-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	0.82
logP	3.2114
PSA	106.35
MR	73.4821
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.16816
PM7_Total_Energy_ev	-3175.21342
PM7_Electronic_Energy_ev	-21467.28245
PM7_Dipole_Debye	4.86642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	282.1
PM7_COSMO_Volue_cubic_ang	315.4
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-4.5845
PM7_Electronigativity_ev	4.5845
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	2.5012067416398907
OPENEYE_Name	4-amino-~{N}-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2cc(nc(n2)C)C
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C
InChI	1/C12H14N4O2S/c1-8-7-12(15-9(2)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/c1-8-7-12(15-9(2)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:11,12,1,2,3,4,5,8,10,6,7,9,15,13,14,16,17,18,19/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:19.6/rA:33nCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s8;s10;s8d10;d9s10;s6;s9;;;s7s16d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s15;s15;s16;/rC:3.4759,-4.0053,0;4.3434,-2.5028,0;2.6054,-3.5027,0;3.4729,-2.0002,0;;4.3405,-3.5028,0;2.5994,-2.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;5.2065,-4.0028,0;.8674,-1.4976,0;1.2334,-2.8636,0;2.2334,-1.1316,0;1.7334,-1.9976,0;3.4766,-4.5053,0;4.7768,-2.2534,0;2.1731,-3.754,0;3.4744,-1.5002,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;5.6395,-3.7528,0;5.2065,-4.5028,0;.4344,-1.7476,0;
Duplicates	DB13283
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13283.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13283.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13283.sdf