CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16044_p7 (12763)

Formula C₁₈H₂₁N₄O₂S

MW 357.45

InChIKey MAYQIFVKVAUMPD-NPORMFMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.6801

PSA 80.19

MR 106.09

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.52101

PM7_Total_Energy_ev -3998.92716

PM7_Electronic_Energy_ev -32769.77958

PM7_Dipole_Debye 23.82437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.041

PM7_LUMO_Energy_ev -3.71

PM7_COSMO_Area_square_ang 350.6

PM7_COSMO_Volue_cubic_ang 410.17

PM7_Electron_Affinity_ev 3.71

PM7_Ionization_Energy_ev 11.041

PM7_Energy_Gap_ev 7.331

PM7_Global_Hardness_ev 3.6655

PM7_Global_Softness_ev 0.27281407720638384

PM7_Chemical_Potential_ev -7.3755

PM7_Electronigativity_ev 7.3755

PM7_Back_Donation_Energy_ev -0.916375

PM7_Electrophilicity_ev 7.420270120038194

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

SMILES c1ccc(cc1)S(=O)(=O)n2c3cccc(c3nc2C)N4CC[NH2+]CC4

Canonical_SMILES Cc1nc2c(n1S(=O)(=O)c1ccccc1)cccc2N1CC[NH2+]CC1

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/p+1/fC18H21N4O2S/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:25.6/rA:46nCCCCCCCCCCCCCCCCCCNNN+NOOSHHHHHHHHHHHHHHHHHHHHH/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;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;1.734,-4.0069,0;-.0008,-4.0059,0;1.7346,-3.0018,0;-.0002,-3.0008,0;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;2.2263,-3.9194,0;1.9065,-4.4762,0;-.1739,-4.475,0;-.493,-3.9179,0;1.905,-2.5317,0;2.227,-3.0884,0;-.4928,-3.0869,0;-.1701,-2.5306,0;4.2858,-1.0035,0;4.7858,-.5035,0;4.2858,-.0035,0;1.1882,-4.8965,0;.544,-4.8961,0;

Duplicates DB16044_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16044_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16044_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16044_p7.sdf

Formula	C₁₈H₂₁N₄O₂S
MW	357.45
InChIKey	MAYQIFVKVAUMPD-NPORMFMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.6801
PSA	80.19
MR	106.09
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.52101
PM7_Total_Energy_ev	-3998.92716
PM7_Electronic_Energy_ev	-32769.77958
PM7_Dipole_Debye	23.82437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.041
PM7_LUMO_Energy_ev	-3.71
PM7_COSMO_Area_square_ang	350.6
PM7_COSMO_Volue_cubic_ang	410.17
PM7_Electron_Affinity_ev	3.71
PM7_Ionization_Energy_ev	11.041
PM7_Energy_Gap_ev	7.331
PM7_Global_Hardness_ev	3.6655
PM7_Global_Softness_ev	0.27281407720638384
PM7_Chemical_Potential_ev	-7.3755
PM7_Electronigativity_ev	7.3755
PM7_Back_Donation_Energy_ev	-0.916375
PM7_Electrophilicity_ev	7.420270120038194
OPENEYE_Name	1-(benzenesulfonyl)-2-methyl-4-piperazin-4-ium-1-yl-benzimidazole
SMILES	c1ccc(cc1)S(=O)(=O)n2c3cccc(c3nc2C)N4CC[NH2+]CC4
Canonical_SMILES	Cc1nc2c(n1S(=O)(=O)c1ccccc1)cccc2N1CC[NH2+]CC1
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/p+1/fC18H21N4O2S/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:25.6/rA:46nCCCCCCCCCCCCCCCCCCNNN+NOOSHHHHHHHHHHHHHHHHHHHHH/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;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;1.734,-4.0069,0;-.0008,-4.0059,0;1.7346,-3.0018,0;-.0002,-3.0008,0;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;2.2263,-3.9194,0;1.9065,-4.4762,0;-.1739,-4.475,0;-.493,-3.9179,0;1.905,-2.5317,0;2.227,-3.0884,0;-.4928,-3.0869,0;-.1701,-2.5306,0;4.2858,-1.0035,0;4.7858,-.5035,0;4.2858,-.0035,0;1.1882,-4.8965,0;.544,-4.8961,0;
Duplicates	DB16044_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16044_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16044_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16044_p7.sdf