CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198912 (2541865)

Formula C₂₅H₂₈N₄O₃S

MW 464.58

InChIKey QOBZZCBOKCBVSR-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 5

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 3.54

logP 5.4658

PSA 94.37

MR 129.193

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.30871

PM7_Total_Energy_ev -5255.30841

PM7_Electronic_Energy_ev -51652.25908

PM7_Dipole_Debye 10.31492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.835

PM7_COSMO_Area_square_ang 398.77

PM7_COSMO_Volue_cubic_ang 584.59

PM7_Electron_Affinity_ev 0.835

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 2.832213334645153

OPENEYE_Name 4-[1-(benzenesulfonyl)indol-3-yl]-~{N}-(4-imidazol-1-ylbutyl)butanamide

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CCCC(=O)NCCCCn4ccnc4

Canonical_SMILES O=C(NCCCCn1cncc1)CCCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1

InChI 1/C25H28N4O3S/c30-25(27-15-6-7-17-28-18-16-26-20-28)14-8-9-21-19-29(24-13-5-4-12-23(21)24)33(31,32)22-10-2-1-3-11-22/h1-5,10-13,16,18-20H,6-9,14-15,17H2,(H,27,30)/f/h27H

InChI_3D 1S/C25H28N4O3S/c30-25(27-15-6-7-17-28-18-16-26-20-28)14-8-9-21-19-29(24-13-5-4-12-23(21)24)33(31,32)22-10-2-1-3-11-22/h1-5,10-13,16,18-20H,6-9,14-15,17H2,(H,27,30)

AuxInfo 1/1/N:1,4,5,2,3,23,22,21,19,8,9,6,7,20,25,10,24,11,12,13,15,17,14,16,18,26,29,27,28,30,31,32,33/E:(2,3)(10,11)(31,32)/F:m/E:m/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;;d6;d12s14;d7s14;d8s9;;s15;s18;s19s20;;s22;s22;s23;s10d13;s11s13s24;s12s16;s18s25;d18;;;s17s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/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;6.4506,-10.7019,0;5.8662,-9.8904,0;3.2858,.5023,0;7.4074,-9.3924,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.8347,-7.178,0;5.5258,-6.2269,0;6.1437,-8.129,0;5.2168,-5.2758,0;7.4035,-10.394,0;6.4527,-9.0801,0;2.6938,1.3169,0;4.9078,-4.3247,0;3.2605,-4.8599,0;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;6.2947,-11.177,0;5.3662,-9.8898,0;3.7858,.5023,0;7.8127,-9.0996,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;6.3103,-7.0235,0;5.3592,-7.3324,0;5.0502,-6.3814,0;6.0013,-6.0724,0;6.6192,-7.9745,0;5.6682,-8.2835,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;

Duplicates CHEMBL5198912

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198912.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198912.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198912.sdf

Formula	C₂₅H₂₈N₄O₃S
MW	464.58
InChIKey	QOBZZCBOKCBVSR-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	5
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	3.54
logP	5.4658
PSA	94.37
MR	129.193
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.30871
PM7_Total_Energy_ev	-5255.30841
PM7_Electronic_Energy_ev	-51652.25908
PM7_Dipole_Debye	10.31492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.835
PM7_COSMO_Area_square_ang	398.77
PM7_COSMO_Volue_cubic_ang	584.59
PM7_Electron_Affinity_ev	0.835
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	2.832213334645153
OPENEYE_Name	4-[1-(benzenesulfonyl)indol-3-yl]-~{N}-(4-imidazol-1-ylbutyl)butanamide
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CCCC(=O)NCCCCn4ccnc4
Canonical_SMILES	O=C(NCCCCn1cncc1)CCCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
InChI	1/C25H28N4O3S/c30-25(27-15-6-7-17-28-18-16-26-20-28)14-8-9-21-19-29(24-13-5-4-12-23(21)24)33(31,32)22-10-2-1-3-11-22/h1-5,10-13,16,18-20H,6-9,14-15,17H2,(H,27,30)/f/h27H
InChI_3D	1S/C25H28N4O3S/c30-25(27-15-6-7-17-28-18-16-26-20-28)14-8-9-21-19-29(24-13-5-4-12-23(21)24)33(31,32)22-10-2-1-3-11-22/h1-5,10-13,16,18-20H,6-9,14-15,17H2,(H,27,30)
AuxInfo	1/1/N:1,4,5,2,3,23,22,21,19,8,9,6,7,20,25,10,24,11,12,13,15,17,14,16,18,26,29,27,28,30,31,32,33/E:(2,3)(10,11)(31,32)/F:m/E:m/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;;d6;d12s14;d7s14;d8s9;;s15;s18;s19s20;;s22;s22;s23;s10d13;s11s13s24;s12s16;s18s25;d18;;;s17s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/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;6.4506,-10.7019,0;5.8662,-9.8904,0;3.2858,.5023,0;7.4074,-9.3924,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.8347,-7.178,0;5.5258,-6.2269,0;6.1437,-8.129,0;5.2168,-5.2758,0;7.4035,-10.394,0;6.4527,-9.0801,0;2.6938,1.3169,0;4.9078,-4.3247,0;3.2605,-4.8599,0;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;6.2947,-11.177,0;5.3662,-9.8898,0;3.7858,.5023,0;7.8127,-9.0996,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;6.3103,-7.0235,0;5.3592,-7.3324,0;5.0502,-6.3814,0;6.0013,-6.0724,0;6.6192,-7.9745,0;5.6682,-8.2835,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;
Duplicates	CHEMBL5198912
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198912.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198912.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198912.sdf