CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197600_p7 (2540479)

Formula C₂₃H₂₆N₅O₃S

MW 452.55

InChIKey QOWKYOVWNQCTNZ-AYCPUTLMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.906

PSA 122.01

MR 123.544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.18683

PM7_Total_Energy_ev -5162.04367

PM7_Electronic_Energy_ev -49688.07154

PM7_Dipole_Debye 22.50281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.599

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 388.05

PM7_COSMO_Volue_cubic_ang 552.01

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 11.599

PM7_Energy_Gap_ev 7.694

PM7_Global_Hardness_ev 3.847

PM7_Global_Softness_ev 0.25994281258123214

PM7_Chemical_Potential_ev -7.752

PM7_Electronigativity_ev 7.752

PM7_Back_Donation_Energy_ev -0.96175

PM7_Electrophilicity_ev 7.810437223810761

OPENEYE_Name [(1~{R})-1-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(3-imidazol-1-ylpropylamino)-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CC(C(=O)NCCCn4ccnc4)[NH3+]

Canonical_SMILES O=C([C@@H](Cc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1)[NH3+])NCCCn1cncc1

InChI 1/C23H25N5O3S/c24-21(23(29)26-11-6-13-27-14-12-25-17-27)15-18-16-28(22-10-5-4-9-20(18)22)32(30,31)19-7-2-1-3-8-19/h1-5,7-10,12,14,16-17,21H,6,11,13,15,24H2,(H,26,29)/p+1/fC23H26N5O3S/h24,26H/q+1

InChI_3D 1S/C23H25N5O3S/c24-21(23(29)26-11-6-13-27-14-12-25-17-27)15-18-16-28(22-10-5-4-9-20(18)22)32(30,31)19-7-2-1-3-8-19/h1-5,7-10,12,14,16-17,21H,6,11,13,15,24H2,(H,26,29)/p+1/t21-/m1/s1

AuxInfo 1/1/N:1,4,5,2,3,20,8,9,6,7,22,10,21,11,19,12,13,15,17,14,23,16,18,27,24,28,25,26,29,30,31,32/E:(2,3)(7,8)(30,31)/F:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;;d6;d12s14;d7s14;d8s9;;s15;;s20;s20;s18s19;s10d13;s11s13s21;s12s16;s23;s18s22;d18;;;s17s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s27;s28;s27;/rC:3.933,5.131,0;;0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,-.4978,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;-3.0417,-5.4489,0;-2.2302,-4.8645,0;3.2858,.5023,0;-1.7321,-6.4056,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;2.5924,-3.2369,0;3.2345,-1.9769,0;.4823,-4.833,0;-.4688,-5.142,0;1.4334,-4.524,0;3.5435,-2.9279,0;-2.7337,-6.4017,0;-1.4199,-5.4509,0;2.6938,1.3169,0;3.8524,-3.879,0;2.3844,-4.2151,0;1.8493,-2.5678,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0875,5.6066,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;.8677,-.9978,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;-3.5168,-5.293,0;-2.2296,-4.3645,0;3.7858,.5023,0;-1.4394,-6.811,0;3.71,-1.8224,0;2.759,-2.1314,0;.3278,-4.3575,0;.6368,-5.3085,0;-.3143,-5.6175,0;-.6233,-4.6664,0;1.2789,-4.0485,0;1.5878,-4.9996,0;4.019,-2.7735,0;4.328,-3.7245,0;3.3769,-4.0335,0;2.756,-4.5496,0;4.0069,-4.3546,0;

Duplicates CHEMBL5197600_p7;CHEMBL5204606_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197600_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197600_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197600_p7.sdf

Formula	C₂₃H₂₆N₅O₃S
MW	452.55
InChIKey	QOWKYOVWNQCTNZ-AYCPUTLMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.906
PSA	122.01
MR	123.544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.18683
PM7_Total_Energy_ev	-5162.04367
PM7_Electronic_Energy_ev	-49688.07154
PM7_Dipole_Debye	22.50281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.599
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	388.05
PM7_COSMO_Volue_cubic_ang	552.01
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	11.599
PM7_Energy_Gap_ev	7.694
PM7_Global_Hardness_ev	3.847
PM7_Global_Softness_ev	0.25994281258123214
PM7_Chemical_Potential_ev	-7.752
PM7_Electronigativity_ev	7.752
PM7_Back_Donation_Energy_ev	-0.96175
PM7_Electrophilicity_ev	7.810437223810761
OPENEYE_Name	[(1~{R})-1-[[1-(benzenesulfonyl)indol-3-yl]methyl]-2-(3-imidazol-1-ylpropylamino)-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CC(C(=O)NCCCn4ccnc4)[NH3+]
Canonical_SMILES	O=C([C@@H](Cc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1)[NH3+])NCCCn1cncc1
InChI	1/C23H25N5O3S/c24-21(23(29)26-11-6-13-27-14-12-25-17-27)15-18-16-28(22-10-5-4-9-20(18)22)32(30,31)19-7-2-1-3-8-19/h1-5,7-10,12,14,16-17,21H,6,11,13,15,24H2,(H,26,29)/p+1/fC23H26N5O3S/h24,26H/q+1
InChI_3D	1S/C23H25N5O3S/c24-21(23(29)26-11-6-13-27-14-12-25-17-27)15-18-16-28(22-10-5-4-9-20(18)22)32(30,31)19-7-2-1-3-8-19/h1-5,7-10,12,14,16-17,21H,6,11,13,15,24H2,(H,26,29)/p+1/t21-/m1/s1
AuxInfo	1/1/N:1,4,5,2,3,20,8,9,6,7,22,10,21,11,19,12,13,15,17,14,23,16,18,27,24,28,25,26,29,30,31,32/E:(2,3)(7,8)(30,31)/F:m/E:m/CRV:32.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;;d6;d12s14;d7s14;d8s9;;s15;;s20;s20;s18s19;s10d13;s11s13s21;s12s16;s23;s18s22;d18;;;s17s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s27;s28;s27;/rC:3.933,5.131,0;;0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,-.4978,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;-3.0417,-5.4489,0;-2.2302,-4.8645,0;3.2858,.5023,0;-1.7321,-6.4056,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;2.5924,-3.2369,0;3.2345,-1.9769,0;.4823,-4.833,0;-.4688,-5.142,0;1.4334,-4.524,0;3.5435,-2.9279,0;-2.7337,-6.4017,0;-1.4199,-5.4509,0;2.6938,1.3169,0;3.8524,-3.879,0;2.3844,-4.2151,0;1.8493,-2.5678,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0875,5.6066,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;.8677,-.9978,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;-3.5168,-5.293,0;-2.2296,-4.3645,0;3.7858,.5023,0;-1.4394,-6.811,0;3.71,-1.8224,0;2.759,-2.1314,0;.3278,-4.3575,0;.6368,-5.3085,0;-.3143,-5.6175,0;-.6233,-4.6664,0;1.2789,-4.0485,0;1.5878,-4.9996,0;4.019,-2.7735,0;4.328,-3.7245,0;3.3769,-4.0335,0;2.756,-4.5496,0;4.0069,-4.3546,0;
Duplicates	CHEMBL5197600_p7;CHEMBL5204606_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197600_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197600_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197600_p7.sdf