CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13485 (11243)

Formula C₁₂H₁₄N₄O₃S

MW 294.33

InChIKey QKLSCPPJEVXONT-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 2.9116

PSA 115.58

MR 75.0081

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.89212

PM7_Total_Energy_ev -3470.08663

PM7_Electronic_Energy_ev -23536.91095

PM7_Dipole_Debye 5.7157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 293.35

PM7_COSMO_Volue_cubic_ang 326.66

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 2.5449070016670636

OPENEYE_Name 4-amino-~{N}-(6-methoxy-2-methyl-pyrimidin-4-yl)benzenesulfonamide

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

Canonical_SMILES COc1cc(nc(n1)C)NS(=O)(=O)c1ccc(cc1)N

InChI 1/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H

InChI_3D 1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)

AuxInfo 1/1/N:11,12,1,2,3,4,5,10,6,7,8,9,15,13,14,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:34nCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s10;;s8d10;d9s10;s6;s8;;;s9s12;s7s16d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s15;s15;s16;/rC:-1.7451,5.013,0;-.0101,5.018,0;-1.7422,4.0078,0;-.0072,4.0128,0;;-.8791,5.513,0;-.8732,3.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;.0014,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8819,6.513,0;-.8675,1.5026,0;-1.8704,2.4997,0;.1296,2.5055,0;.8674,-1.4976,0;-.8704,2.5026,0;-2.1785,5.2624,0;.4218,5.2699,0;-2.1752,3.7578,0;.4272,3.7653,0;-.4327,-.2506,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;-.4497,6.7642,0;-1.3157,6.7617,0;-1.2998,1.2513,0;

Duplicates DB13485

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13485.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13485.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13485.sdf

Formula	C₁₂H₁₄N₄O₃S
MW	294.33
InChIKey	QKLSCPPJEVXONT-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	2.9116
PSA	115.58
MR	75.0081
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.89212
PM7_Total_Energy_ev	-3470.08663
PM7_Electronic_Energy_ev	-23536.91095
PM7_Dipole_Debye	5.7157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	293.35
PM7_COSMO_Volue_cubic_ang	326.66
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	2.5449070016670636
OPENEYE_Name	4-amino-~{N}-(6-methoxy-2-methyl-pyrimidin-4-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2cc(nc(n2)C)OC
Canonical_SMILES	COc1cc(nc(n1)C)NS(=O)(=O)c1ccc(cc1)N
InChI	1/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)/f/h16H
InChI_3D	1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)
AuxInfo	1/1/N:11,12,1,2,3,4,5,10,6,7,8,9,15,13,14,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:34nCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;;s10;;s8d10;d9s10;s6;s8;;;s9s12;s7s16d17d18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s15;s15;s16;/rC:-1.7451,5.013,0;-.0101,5.018,0;-1.7422,4.0078,0;-.0072,4.0128,0;;-.8791,5.513,0;-.8732,3.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;.0014,-1.9976,0;.8674,1.5126,0;1.7348,0,0;-.8819,6.513,0;-.8675,1.5026,0;-1.8704,2.4997,0;.1296,2.5055,0;.8674,-1.4976,0;-.8704,2.5026,0;-2.1785,5.2624,0;.4218,5.2699,0;-2.1752,3.7578,0;.4272,3.7653,0;-.4327,-.2506,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;-.4497,6.7642,0;-1.3157,6.7617,0;-1.2998,1.2513,0;
Duplicates	DB13485
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13485.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13485.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13485.sdf