CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185976 (2527795)

Formula C₂₅H₂₈N₄O₄S

MW 480.58

InChIKey FEXBBDKFQFTODL-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 5.0843

PSA 103.6

MR 130.878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.2336

PM7_Total_Energy_ev -5550.48299

PM7_Electronic_Energy_ev -53473.90125

PM7_Dipole_Debye 4.35501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 439.11

PM7_COSMO_Volue_cubic_ang 589.92

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.820408371040724

OPENEYE_Name ~{N}-(3-imidazol-1-ylpropyl)-4-[1-(4-methoxyphenyl)sulfonylindol-3-yl]butanamide

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)c3ccc(cc3)OC)CCCC(=O)NCCCn4ccnc4

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2)CCCC(=O)NCCCn1cncc1

InChI 1/C25H28N4O4S/c1-33-21-10-12-22(13-11-21)34(31,32)29-18-20(23-7-2-3-8-24(23)29)6-4-9-25(30)27-14-5-16-28-17-15-26-19-28/h2-3,7-8,10-13,15,17-19H,4-6,9,14,16H2,1H3,(H,27,30)/f/h27H

InChI_3D 1S/C25H28N4O4S/c1-33-21-10-12-22(13-11-21)34(31,32)29-18-20(23-7-2-3-8-24(23)29)6-4-9-25(30)27-14-5-16-28-17-15-26-19-28/h2-3,7-8,10-13,15,17-19H,4-6,9,14,16H2,1H3,(H,27,30)

AuxInfo 1/1/N:19,1,2,22,23,20,3,4,21,5,6,7,8,25,9,24,10,11,12,14,16,17,13,15,18,26,29,27,28,30,31,32,33,34/E:(10,11)(12,13)(31,32)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;;d3;d11s13;d4s13;s5d6;s7d8;;;s14;s18;s20s21;;s23;s23;s9d12;s10s12s24;s11s15;s18s25;d18;;;s16s19;s17s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.9543,4.9259,0;4.6044,4.3898,0;2.6436,3.9699,0;4.2937,3.4338,0;6.1416,-9.7509,0;5.5573,-8.9393,0;3.2858,.5023,0;7.0984,-8.4413,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;3.3118,3.219,0;3.9297,-4.1168,0;5.2202,6.29,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.5258,-6.2269,0;5.8347,-7.178,0;5.2168,-5.2758,0;7.0945,-9.4429,0;6.1437,-8.129,0;2.6938,1.3169,0;4.9078,-4.3247,0;3.2605,-4.8599,0;2.0517,2.577,0;3.9539,1.959,0;4.242,6.0821,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.6202,5.298,0;5.0933,4.4945,0;2.1543,3.8674,0;4.6294,3.0632,0;5.9857,-10.2259,0;5.0573,-8.9387,0;3.7858,.5023,0;7.5037,-8.1486,0;5.3241,5.8009,0;5.1162,6.7791,0;5.7093,6.394,0;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;5.0502,-6.3814,0;6.0013,-6.0724,0;6.3103,-7.0235,0;5.3592,-7.3324,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;

Duplicates CHEMBL5185976

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185976.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185976.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185976.sdf

Formula	C₂₅H₂₈N₄O₄S
MW	480.58
InChIKey	FEXBBDKFQFTODL-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	5.0843
PSA	103.6
MR	130.878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.2336
PM7_Total_Energy_ev	-5550.48299
PM7_Electronic_Energy_ev	-53473.90125
PM7_Dipole_Debye	4.35501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	439.11
PM7_COSMO_Volue_cubic_ang	589.92
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.820408371040724
OPENEYE_Name	~{N}-(3-imidazol-1-ylpropyl)-4-[1-(4-methoxyphenyl)sulfonylindol-3-yl]butanamide
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)c3ccc(cc3)OC)CCCC(=O)NCCCn4ccnc4
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2)CCCC(=O)NCCCn1cncc1
InChI	1/C25H28N4O4S/c1-33-21-10-12-22(13-11-21)34(31,32)29-18-20(23-7-2-3-8-24(23)29)6-4-9-25(30)27-14-5-16-28-17-15-26-19-28/h2-3,7-8,10-13,15,17-19H,4-6,9,14,16H2,1H3,(H,27,30)/f/h27H
InChI_3D	1S/C25H28N4O4S/c1-33-21-10-12-22(13-11-21)34(31,32)29-18-20(23-7-2-3-8-24(23)29)6-4-9-25(30)27-14-5-16-28-17-15-26-19-28/h2-3,7-8,10-13,15,17-19H,4-6,9,14,16H2,1H3,(H,27,30)
AuxInfo	1/1/N:19,1,2,22,23,20,3,4,21,5,6,7,8,25,9,24,10,11,12,14,16,17,13,15,18,26,29,27,28,30,31,32,33,34/E:(10,11)(12,13)(31,32)/F:m/E:m/CRV:34.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;;d3;d11s13;d4s13;s5d6;s7d8;;;s14;s18;s20s21;;s23;s23;s9d12;s10s12s24;s11s15;s18s25;d18;;;s16s19;s17s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.9543,4.9259,0;4.6044,4.3898,0;2.6436,3.9699,0;4.2937,3.4338,0;6.1416,-9.7509,0;5.5573,-8.9393,0;3.2858,.5023,0;7.0984,-8.4413,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.933,5.131,0;3.3118,3.219,0;3.9297,-4.1168,0;5.2202,6.29,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.5258,-6.2269,0;5.8347,-7.178,0;5.2168,-5.2758,0;7.0945,-9.4429,0;6.1437,-8.129,0;2.6938,1.3169,0;4.9078,-4.3247,0;3.2605,-4.8599,0;2.0517,2.577,0;3.9539,1.959,0;4.242,6.0821,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.6202,5.298,0;5.0933,4.4945,0;2.1543,3.8674,0;4.6294,3.0632,0;5.9857,-10.2259,0;5.0573,-8.9387,0;3.7858,.5023,0;7.5037,-8.1486,0;5.3241,5.8009,0;5.1162,6.7791,0;5.7093,6.394,0;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;5.0502,-6.3814,0;6.0013,-6.0724,0;6.3103,-7.0235,0;5.3592,-7.3324,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;
Duplicates	CHEMBL5185976
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185976.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185976.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185976.sdf