CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110199_s0_p7_t0 (11012)

Formula C₁₉H₂₅N₄O₄S

MW 405.49

InChIKey BANTZLUFHPZHLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 0.0337

PSA 111.97

MR 112.589

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.25935

PM7_Total_Energy_ev -4734.46634

PM7_Electronic_Energy_ev -40363.62462

PM7_Dipole_Debye 13.04597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.32

PM7_LUMO_Energy_ev -8.145

PM7_COSMO_Area_square_ang 373.51

PM7_COSMO_Volue_cubic_ang 474.95

PM7_Electron_Affinity_ev 8.145

PM7_Ionization_Energy_ev 11.32

PM7_Energy_Gap_ev 3.175

PM7_Global_Hardness_ev 1.5875

PM7_Global_Softness_ev 0.6299212598425197

PM7_Chemical_Potential_ev -9.7325

PM7_Electronigativity_ev 9.7325

PM7_Back_Donation_Energy_ev -0.396875

PM7_Electrophilicity_ev 29.833561023622046

OPENEYE_Name ~{N}-[4-[(2~{R})-3-[benzimidazol-2-ylium-2-ylmethyl(methyl)amino]-2-hydroxy-propoxy]phenyl]methanesulfonamide

SMILES c1cc(ccc1NS(=O)(=O)C)OCC(CN(C)C[C+]2N=c3ccccc3=N2)O

Canonical_SMILES O[C@H](CN(C[C@@H]1N=c2c(=N1)cccc2)C)COc1ccc(cc1)NS(=O)(=O)C

InChI 1/C19H23N4O4S/c1-23(12-19-20-17-5-3-4-6-18(17)21-19)11-15(24)13-27-16-9-7-14(8-10-16)22-28(2,25)26/h3-10,15,22,24H,11-13H2,1-2H3/q+1

InChI_3D 1S/C19H24N4O4S/c1-23(12-19-20-17-5-3-4-6-18(17)21-19)11-15(24)13-27-16-9-7-14(8-10-16)22-28(2,25)26/h3-10,15,19,22,24H,11-13H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:14,15,7,8,9,10,1,2,3,4,17,16,18,5,19,6,11,12,13,20,21,22,23,26,24,25,27,28/E:(3,4)(5,6)(7,8)(9,10)(17,18)(20,21)(25,26)/CRV:19+1,28.6/rA:51cCCCCCCCCCCCCC+CCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;s9;s10s11;;;;s13;;;s17s18;d11s13;d12s13;s5;s14s16s17;;;s19;s6s18;s15s22d24d25;s1;s2;s3;s4;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s26;/rC:5.2784,-5.7101,0;6.781,-6.5775,0;5.7809,-4.8395,0;7.2835,-5.7069,0;5.781,-6.5746,0;6.7861,-4.8335,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;5.7857,.3626,0;3.281,-7.4408,0;4.2858,-.5035,0;5.7859,-1.3695,0;6.786,-3.1015,0;6.2859,-2.2355,0;2.6938,.311,0;2.6938,-1.3184,0;5.281,-7.4407,0;5.2858,-.5035,0;4.2811,-8.4408,0;4.2809,-6.4408,0;7.1519,-1.7354,0;7.286,-3.9675,0;4.281,-7.4408,0;4.7784,-5.7108,0;7.0304,-7.0108,0;5.5296,-4.4073,0;7.7835,-5.7084,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.2188,.1126,0;5.3527,.6125,0;6.0357,.7956,0;3.281,-6.9408,0;3.281,-7.9408,0;2.781,-7.4408,0;4.2858,-1.0035,0;4.2858,-.0035,0;6.2188,-1.1195,0;5.3529,-1.6195,0;7.2189,-2.8514,0;6.353,-3.3515,0;5.8529,-2.4855,0;5.531,-7.8737,0;7.1519,-1.2354,0;

Duplicates CHEMBL110199_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110199_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110199_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110199_s0_p7_t0.sdf

Formula	C₁₉H₂₅N₄O₄S
MW	405.49
InChIKey	BANTZLUFHPZHLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	0.0337
PSA	111.97
MR	112.589
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.25935
PM7_Total_Energy_ev	-4734.46634
PM7_Electronic_Energy_ev	-40363.62462
PM7_Dipole_Debye	13.04597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.32
PM7_LUMO_Energy_ev	-8.145
PM7_COSMO_Area_square_ang	373.51
PM7_COSMO_Volue_cubic_ang	474.95
PM7_Electron_Affinity_ev	8.145
PM7_Ionization_Energy_ev	11.32
PM7_Energy_Gap_ev	3.175
PM7_Global_Hardness_ev	1.5875
PM7_Global_Softness_ev	0.6299212598425197
PM7_Chemical_Potential_ev	-9.7325
PM7_Electronigativity_ev	9.7325
PM7_Back_Donation_Energy_ev	-0.396875
PM7_Electrophilicity_ev	29.833561023622046
OPENEYE_Name	~{N}-[4-[(2~{R})-3-[benzimidazol-2-ylium-2-ylmethyl(methyl)amino]-2-hydroxy-propoxy]phenyl]methanesulfonamide
SMILES	c1cc(ccc1NS(=O)(=O)C)OCC(CN(C)C[C+]2N=c3ccccc3=N2)O
Canonical_SMILES	O[C@H](CN(C[C@@H]1N=c2c(=N1)cccc2)C)COc1ccc(cc1)NS(=O)(=O)C
InChI	1/C19H23N4O4S/c1-23(12-19-20-17-5-3-4-6-18(17)21-19)11-15(24)13-27-16-9-7-14(8-10-16)22-28(2,25)26/h3-10,15,22,24H,11-13H2,1-2H3/q+1
InChI_3D	1S/C19H24N4O4S/c1-23(12-19-20-17-5-3-4-6-18(17)21-19)11-15(24)13-27-16-9-7-14(8-10-16)22-28(2,25)26/h3-10,15,19,22,24H,11-13H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:14,15,7,8,9,10,1,2,3,4,17,16,18,5,19,6,11,12,13,20,21,22,23,26,24,25,27,28/E:(3,4)(5,6)(7,8)(9,10)(17,18)(20,21)(25,26)/CRV:19+1,28.6/rA:51cCCCCCCCCCCCCC+CCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;d7;d8;s9;s10s11;;;;s13;;;s17s18;d11s13;d12s13;s5;s14s16s17;;;s19;s6s18;s15s22d24d25;s1;s2;s3;s4;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s26;/rC:5.2784,-5.7101,0;6.781,-6.5775,0;5.7809,-4.8395,0;7.2835,-5.7069,0;5.781,-6.5746,0;6.7861,-4.8335,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;5.7857,.3626,0;3.281,-7.4408,0;4.2858,-.5035,0;5.7859,-1.3695,0;6.786,-3.1015,0;6.2859,-2.2355,0;2.6938,.311,0;2.6938,-1.3184,0;5.281,-7.4407,0;5.2858,-.5035,0;4.2811,-8.4408,0;4.2809,-6.4408,0;7.1519,-1.7354,0;7.286,-3.9675,0;4.281,-7.4408,0;4.7784,-5.7108,0;7.0304,-7.0108,0;5.5296,-4.4073,0;7.7835,-5.7084,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;6.2188,.1126,0;5.3527,.6125,0;6.0357,.7956,0;3.281,-6.9408,0;3.281,-7.9408,0;2.781,-7.4408,0;4.2858,-1.0035,0;4.2858,-.0035,0;6.2188,-1.1195,0;5.3529,-1.6195,0;7.2189,-2.8514,0;6.353,-3.3515,0;5.8529,-2.4855,0;5.531,-7.8737,0;7.1519,-1.2354,0;
Duplicates	CHEMBL110199_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110199_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110199_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110199_s0_p7_t0.sdf