CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185555 (2527354)

Formula C₂₅H₂₈N₄O₃S

MW 464.58

InChIKey KRSSJKRLSFSRFF-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 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 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 -40.76811

PM7_Total_Energy_ev -5255.45782

PM7_Electronic_Energy_ev -51171.32407

PM7_Dipole_Debye 8.73103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 406.7

PM7_COSMO_Volue_cubic_ang 588.65

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -4.655

PM7_Electronigativity_ev 4.655

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 2.7477840476794317

OPENEYE_Name 5-[1-(benzenesulfonyl)indol-3-yl]-~{N}-(3-imidazol-1-ylpropyl)pentanamide

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

Canonical_SMILES O=C(NCCCn1ccnc1)CCCCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1

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

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

AuxInfo 1/1/N:1,4,5,21,2,3,22,23,19,8,9,6,7,20,25,10,24,11,12,13,15,17,14,16,18,26,29,27,28,30,31,32,33/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;s19;s20s21;;s23;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;4.2387,-5.0679,0;3.0028,-1.2636,0;3.9297,-4.1168,0;3.3117,-2.2146,0;3.6207,-3.1657,0;5.8347,-7.178,0;6.1437,-8.129,0;5.5258,-6.2269,0;7.4035,-10.394,0;6.4527,-9.0801,0;2.6938,1.3169,0;5.2168,-5.2758,0;3.5695,-5.811,0;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;3.4541,-4.2713,0;4.4052,-3.9623,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.1452,-3.3202,0;4.0962,-3.0112,0;5.3592,-7.3324,0;6.3103,-7.0235,0;6.6192,-7.9745,0;5.6682,-8.2835,0;5.0502,-6.3814,0;6.0013,-6.0724,0;5.5514,-4.9043,0;

Duplicates CHEMBL5185555

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185555.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185555.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185555.sdf

Formula	C₂₅H₂₈N₄O₃S
MW	464.58
InChIKey	KRSSJKRLSFSRFF-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	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	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	-40.76811
PM7_Total_Energy_ev	-5255.45782
PM7_Electronic_Energy_ev	-51171.32407
PM7_Dipole_Debye	8.73103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	406.7
PM7_COSMO_Volue_cubic_ang	588.65
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-4.655
PM7_Electronigativity_ev	4.655
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	2.7477840476794317
OPENEYE_Name	5-[1-(benzenesulfonyl)indol-3-yl]-~{N}-(3-imidazol-1-ylpropyl)pentanamide
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CCCCC(=O)NCCCn4ccnc4
Canonical_SMILES	O=C(NCCCn1ccnc1)CCCCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
InChI	1/C25H28N4O3S/c30-25(27-15-8-17-28-18-16-26-20-28)14-7-4-9-21-19-29(24-13-6-5-12-23(21)24)33(31,32)22-10-2-1-3-11-22/h1-3,5-6,10-13,16,18-20H,4,7-9,14-15,17H2,(H,27,30)/f/h27H
InChI_3D	1S/C25H28N4O3S/c30-25(27-15-8-17-28-18-16-26-20-28)14-7-4-9-21-19-29(24-13-6-5-12-23(21)24)33(31,32)22-10-2-1-3-11-22/h1-3,5-6,10-13,16,18-20H,4,7-9,14-15,17H2,(H,27,30)
AuxInfo	1/1/N:1,4,5,21,2,3,22,23,19,8,9,6,7,20,25,10,24,11,12,13,15,17,14,16,18,26,29,27,28,30,31,32,33/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;s19;s20s21;;s23;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;4.2387,-5.0679,0;3.0028,-1.2636,0;3.9297,-4.1168,0;3.3117,-2.2146,0;3.6207,-3.1657,0;5.8347,-7.178,0;6.1437,-8.129,0;5.5258,-6.2269,0;7.4035,-10.394,0;6.4527,-9.0801,0;2.6938,1.3169,0;5.2168,-5.2758,0;3.5695,-5.811,0;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;3.4541,-4.2713,0;4.4052,-3.9623,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.1452,-3.3202,0;4.0962,-3.0112,0;5.3592,-7.3324,0;6.3103,-7.0235,0;6.6192,-7.9745,0;5.6682,-8.2835,0;5.0502,-6.3814,0;6.0013,-6.0724,0;5.5514,-4.9043,0;
Duplicates	CHEMBL5185555
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185555.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185555.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185555.sdf