CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193447 (2535944)

Formula C₂₅H₂₈N₄O₃S

MW 464.58

InChIKey LNVFEGASNCFGKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 5.027

PSA 85.58

MR 129.287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.33813

PM7_Total_Energy_ev -5255.1855

PM7_Electronic_Energy_ev -52081.84524

PM7_Dipole_Debye 7.46247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 391.14

PM7_COSMO_Volue_cubic_ang 585.38

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 2.777095481777334

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

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CCCC(=O)N(C)CCCn4ccnc4

Canonical_SMILES O=C(N(CCCn1cncc1)C)CCCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1

InChI 1/C25H28N4O3S/c1-27(16-8-17-28-18-15-26-20-28)25(30)14-7-9-21-19-29(24-13-6-5-12-23(21)24)33(31,32)22-10-3-2-4-11-22/h2-6,10-13,15,18-20H,7-9,14,16-17H2,1H3

InChI_3D 1S/C25H28N4O3S/c1-27(16-8-17-28-18-15-26-20-28)25(30)14-7-9-21-19-29(24-13-6-5-12-23(21)24)33(31,32)22-10-3-2-4-11-22/h2-6,10-13,15,18-20H,7-9,14,16-17H2,1H3

AuxInfo 1/0/N:19,1,4,5,2,3,22,23,20,8,9,6,7,21,10,25,24,11,12,13,15,17,14,16,18,26,29,27,28,30,31,32,33/E:(3,4)(10,11)(31,32)/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;;d6;d12s14;d7s14;d8s9;;;s15;s18;s20s21;;s23;s23;s10d13;s11s13s24;s12s16;s18s19s25;d18;;;s17s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;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;8.2424,.1301,0;7.3784,-.3735,0;3.2858,.5023,0;8.5836,-1.4554,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.9297,-4.1168,0;5.2168,-5.2758,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;6.2462,-2.8385,0;6.9153,-2.0954,0;5.577,-3.5816,0;8.9876,-.5389,0;7.5845,-1.3523,0;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;8.2933,.6275,0;6.9214,-.1706,0;3.7858,.5023,0;8.8348,-1.8878,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.3713,-5.7514,0;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;5.8746,-2.5039,0;6.6177,-3.1731,0;7.2869,-2.43,0;6.5438,-1.7608,0;5.2054,-3.2471,0;5.9485,-3.9162,0;

Duplicates CHEMBL5193447

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193447.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193447.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193447.sdf

Formula	C₂₅H₂₈N₄O₃S
MW	464.58
InChIKey	LNVFEGASNCFGKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	5.027
PSA	85.58
MR	129.287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.33813
PM7_Total_Energy_ev	-5255.1855
PM7_Electronic_Energy_ev	-52081.84524
PM7_Dipole_Debye	7.46247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	391.14
PM7_COSMO_Volue_cubic_ang	585.38
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	2.777095481777334
OPENEYE_Name	4-[1-(benzenesulfonyl)indol-3-yl]-~{N}-(3-imidazol-1-ylpropyl)-~{N}-methyl-butanamide
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CCCC(=O)N(C)CCCn4ccnc4
Canonical_SMILES	O=C(N(CCCn1cncc1)C)CCCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
InChI	1/C25H28N4O3S/c1-27(16-8-17-28-18-15-26-20-28)25(30)14-7-9-21-19-29(24-13-6-5-12-23(21)24)33(31,32)22-10-3-2-4-11-22/h2-6,10-13,15,18-20H,7-9,14,16-17H2,1H3
InChI_3D	1S/C25H28N4O3S/c1-27(16-8-17-28-18-15-26-20-28)25(30)14-7-9-21-19-29(24-13-6-5-12-23(21)24)33(31,32)22-10-3-2-4-11-22/h2-6,10-13,15,18-20H,7-9,14,16-17H2,1H3
AuxInfo	1/0/N:19,1,4,5,2,3,22,23,20,8,9,6,7,21,10,25,24,11,12,13,15,17,14,16,18,26,29,27,28,30,31,32,33/E:(3,4)(10,11)(31,32)/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;;d6;d12s14;d7s14;d8s9;;;s15;s18;s20s21;;s23;s23;s10d13;s11s13s24;s12s16;s18s19s25;d18;;;s17s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;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;8.2424,.1301,0;7.3784,-.3735,0;3.2858,.5023,0;8.5836,-1.4554,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.9297,-4.1168,0;5.2168,-5.2758,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;6.2462,-2.8385,0;6.9153,-2.0954,0;5.577,-3.5816,0;8.9876,-.5389,0;7.5845,-1.3523,0;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;8.2933,.6275,0;6.9214,-.1706,0;3.7858,.5023,0;8.8348,-1.8878,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.3713,-5.7514,0;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;5.8746,-2.5039,0;6.6177,-3.1731,0;7.2869,-2.43,0;6.5438,-1.7608,0;5.2054,-3.2471,0;5.9485,-3.9162,0;
Duplicates	CHEMBL5193447
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193447.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193447.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193447.sdf