CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190087 (2532264)

Formula C₂₁H₂₀N₄O₃S

MW 408.47

InChIKey JBUMXMWQIZADFE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 4.3666

PSA 94.37

MR 110.186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.33278

PM7_Total_Energy_ev -4655.45146

PM7_Electronic_Energy_ev -38266.64471

PM7_Dipole_Debye 5.68756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 405.66

PM7_COSMO_Volue_cubic_ang 471.62

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 3.1919434623495846

OPENEYE_Name 1-(benzenesulfonyl)-~{N}-(3-imidazol-1-ylpropyl)indole-3-carboxamide

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)C(=O)NCCCn4ccnc4

Canonical_SMILES O=C(c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1)NCCCn1cncc1

InChI 1/C21H20N4O3S/c26-21(23-11-6-13-24-14-12-22-16-24)19-15-25(20-10-5-4-9-18(19)20)29(27,28)17-7-2-1-3-8-17/h1-5,7-10,12,14-16H,6,11,13H2,(H,23,26)/f/h23H

InChI_3D 1S/C21H20N4O3S/c26-21(23-11-6-13-24-14-12-22-16-24)19-15-25(20-10-5-4-9-18(19)20)29(27,28)17-7-2-1-3-8-17/h1-5,7-10,12,14-16H,6,11,13H2,(H,23,26)

AuxInfo 1/1/N:1,4,5,2,3,19,8,9,6,7,21,10,20,11,12,13,17,14,15,16,18,22,25,23,24,26,27,28,29/E:(2,3)(7,8)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;;d6;d12s14;d7s14;d8s9;s15;;s19;s19;s10d13;s11s13s20;s12s16;s18s21;d18;;;s17s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s25;/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;5.2147,-6.8976,0;4.6304,-6.0861,0;3.2858,.5023,0;6.1715,-5.5881,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.0028,-1.2636,0;4.5988,-3.3737,0;4.9078,-4.3247,0;4.2899,-2.4226,0;6.1676,-6.5897,0;5.2168,-5.2758,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;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;5.0588,-7.3727,0;4.1304,-6.0855,0;3.7858,.5023,0;6.5768,-5.2954,0;4.1233,-3.5282,0;5.0744,-3.2192,0;5.3834,-4.1703,0;4.4323,-4.4792,0;3.8143,-2.5771,0;4.7654,-2.2681,0;4.3155,-1.1,0;

Duplicates CHEMBL5190087

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190087.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190087.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190087.sdf

Formula	C₂₁H₂₀N₄O₃S
MW	408.47
InChIKey	JBUMXMWQIZADFE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	4.3666
PSA	94.37
MR	110.186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.33278
PM7_Total_Energy_ev	-4655.45146
PM7_Electronic_Energy_ev	-38266.64471
PM7_Dipole_Debye	5.68756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	405.66
PM7_COSMO_Volue_cubic_ang	471.62
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	3.1919434623495846
OPENEYE_Name	1-(benzenesulfonyl)-~{N}-(3-imidazol-1-ylpropyl)indole-3-carboxamide
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)C(=O)NCCCn4ccnc4
Canonical_SMILES	O=C(c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1)NCCCn1cncc1
InChI	1/C21H20N4O3S/c26-21(23-11-6-13-24-14-12-22-16-24)19-15-25(20-10-5-4-9-18(19)20)29(27,28)17-7-2-1-3-8-17/h1-5,7-10,12,14-16H,6,11,13H2,(H,23,26)/f/h23H
InChI_3D	1S/C21H20N4O3S/c26-21(23-11-6-13-24-14-12-22-16-24)19-15-25(20-10-5-4-9-18(19)20)29(27,28)17-7-2-1-3-8-17/h1-5,7-10,12,14-16H,6,11,13H2,(H,23,26)
AuxInfo	1/1/N:1,4,5,2,3,19,8,9,6,7,21,10,20,11,12,13,17,14,15,16,18,22,25,23,24,26,27,28,29/E:(2,3)(7,8)(27,28)/F:m/E:m/CRV:29.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;;d6;d12s14;d7s14;d8s9;s15;;s19;s19;s10d13;s11s13s20;s12s16;s18s21;d18;;;s17s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s25;/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;5.2147,-6.8976,0;4.6304,-6.0861,0;3.2858,.5023,0;6.1715,-5.5881,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.0028,-1.2636,0;4.5988,-3.3737,0;4.9078,-4.3247,0;4.2899,-2.4226,0;6.1676,-6.5897,0;5.2168,-5.2758,0;2.6938,1.3169,0;3.9809,-1.4715,0;2.3336,-2.0067,0;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;5.0588,-7.3727,0;4.1304,-6.0855,0;3.7858,.5023,0;6.5768,-5.2954,0;4.1233,-3.5282,0;5.0744,-3.2192,0;5.3834,-4.1703,0;4.4323,-4.4792,0;3.8143,-2.5771,0;4.7654,-2.2681,0;4.3155,-1.1,0;
Duplicates	CHEMBL5190087
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190087.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190087.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190087.sdf