CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16044_p0 (12762)

Formula C₁₈H₂₀N₄O₂S

MW 356.44

InChIKey MAYQIFVKVAUMPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.4659

PSA 75.61

MR 105.128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.38987

PM7_Total_Energy_ev -3991.6813

PM7_Electronic_Energy_ev -32373.87327

PM7_Dipole_Debye 5.7496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.882

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 348.28

PM7_COSMO_Volue_cubic_ang 406.3

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 7.882

PM7_Energy_Gap_ev 7.084

PM7_Global_Hardness_ev 3.542

PM7_Global_Softness_ev 0.282326369282891

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -0.8855

PM7_Electrophilicity_ev 2.658893280632411

OPENEYE_Name 1-(benzenesulfonyl)-2-methyl-4-piperazin-1-yl-benzimidazole

SMILES c1ccc(cc1)S(=O)(=O)n2c3cccc(c3nc2C)N4CCNCC4

Canonical_SMILES Cc1nc2c(n1S(=O)(=O)c1ccccc1)cccc2N1CCNCC1

InChI 1/C18H20N4O2S/c1-14-20-18-16(21-12-10-19-11-13-21)8-5-9-17(18)22(14)25(23,24)15-6-3-2-4-7-15/h2-9,19H,10-13H2,1H3

InChI_3D 1S/C18H20N4O2S/c1-14-20-18-16(21-12-10-19-11-13-21)8-5-9-17(18)22(14)25(23,24)15-6-3-2-4-7-15/h2-9,19H,10-13H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,7,8,6,5,14,15,16,17,13,12,11,10,9,21,19,22,20,23,24,25/E:(3,4)(6,7)(10,11)(12,13)(23,24)/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;;;s14;s15;s13;s9d13;s10s13;s14s15;s11s16s17;;;s12s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;;.868,.5079,0;0,-1.0058,0;4.2938,2.4278,0;2.6438,2.964,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;3.3119,2.2131,0;3.2858,-.5036,0;-.0008,-4.0158,0;1.734,-4.0168,0;-.0003,-3.0107,0;1.7345,-3.0117,0;4.2858,-.5035,0;2.6938,-1.3184,0;2.6938,.311,0;.8663,-4.5139,0;.8674,-2.5037,0;3.9539,.953,0;2.0518,1.5711,0;3.0029,1.262,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.6295,2.0572,0;2.1544,2.8615,0;-.1712,-4.4859,0;-.4933,-3.9292,0;2.2265,-3.9307,0;1.9039,-4.487,0;-.4925,-3.0982,0;-.1728,-2.5414,0;1.9076,-2.5426,0;2.2267,-3.0997,0;4.2858,-1.0035,0;4.7858,-.5035,0;4.2858,-.0035,0;.866,-5.0139,0;

Duplicates DB16044_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16044_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16044_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16044_p0.sdf

Formula	C₁₈H₂₀N₄O₂S
MW	356.44
InChIKey	MAYQIFVKVAUMPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.4659
PSA	75.61
MR	105.128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.38987
PM7_Total_Energy_ev	-3991.6813
PM7_Electronic_Energy_ev	-32373.87327
PM7_Dipole_Debye	5.7496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.882
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	348.28
PM7_COSMO_Volue_cubic_ang	406.3
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	7.882
PM7_Energy_Gap_ev	7.084
PM7_Global_Hardness_ev	3.542
PM7_Global_Softness_ev	0.282326369282891
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-0.8855
PM7_Electrophilicity_ev	2.658893280632411
OPENEYE_Name	1-(benzenesulfonyl)-2-methyl-4-piperazin-1-yl-benzimidazole
SMILES	c1ccc(cc1)S(=O)(=O)n2c3cccc(c3nc2C)N4CCNCC4
Canonical_SMILES	Cc1nc2c(n1S(=O)(=O)c1ccccc1)cccc2N1CCNCC1
InChI	1/C18H20N4O2S/c1-14-20-18-16(21-12-10-19-11-13-21)8-5-9-17(18)22(14)25(23,24)15-6-3-2-4-7-15/h2-9,19H,10-13H2,1H3
InChI_3D	1S/C18H20N4O2S/c1-14-20-18-16(21-12-10-19-11-13-21)8-5-9-17(18)22(14)25(23,24)15-6-3-2-4-7-15/h2-9,19H,10-13H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,7,8,6,5,14,15,16,17,13,12,11,10,9,21,19,22,20,23,24,25/E:(3,4)(6,7)(10,11)(12,13)(23,24)/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;;;;s14;s15;s13;s9d13;s10s13;s14s15;s11s16s17;;;s12s20d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s21;/rC:3.9332,4.1251,0;4.6045,3.3838,0;2.9544,3.92,0;;.868,.5079,0;0,-1.0058,0;4.2938,2.4278,0;2.6438,2.964,0;1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;3.3119,2.2131,0;3.2858,-.5036,0;-.0008,-4.0158,0;1.734,-4.0168,0;-.0003,-3.0107,0;1.7345,-3.0117,0;4.2858,-.5035,0;2.6938,-1.3184,0;2.6938,.311,0;.8663,-4.5139,0;.8674,-2.5037,0;3.9539,.953,0;2.0518,1.5711,0;3.0029,1.262,0;4.0877,4.6006,0;5.0934,3.4885,0;2.6204,4.2921,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;4.6295,2.0572,0;2.1544,2.8615,0;-.1712,-4.4859,0;-.4933,-3.9292,0;2.2265,-3.9307,0;1.9039,-4.487,0;-.4925,-3.0982,0;-.1728,-2.5414,0;1.9076,-2.5426,0;2.2267,-3.0997,0;4.2858,-1.0035,0;4.7858,-.5035,0;4.2858,-.0035,0;.866,-5.0139,0;
Duplicates	DB16044_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16044_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16044_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16044_p0.sdf