CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193582 (2536092)

Formula C₂₂H₂₁N₃O₅S

MW 439.49

InChIKey IEXWMNSFSMGOMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 3.1489

PSA 119.42

MR 124.238

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.18692

PM7_Total_Energy_ev -5196.03662

PM7_Electronic_Energy_ev -42013.62984

PM7_Dipole_Debye 2.38171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -1.648

PM7_COSMO_Area_square_ang 422.71

PM7_COSMO_Volue_cubic_ang 497.24

PM7_Electron_Affinity_ev 1.648

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -5.3265

PM7_Electronigativity_ev 5.3265

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 3.856409168139187

OPENEYE_Name (~{E})-3-(3,4-dihydroxyphenyl)-1-[4-(5-isoquinolylsulfonyl)piperazin-1-yl]prop-2-en-1-one

SMILES c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)C=Cc4ccc(c(c4)O)O

Canonical_SMILES O=C(N1CCN(CC1)S(=O)(=O)c1cccc2c1ccnc2)/C=C/c1ccc(c(c1)O)O

InChI 1/C22H21N3O5S/c26-19-6-4-16(14-20(19)27)5-7-22(28)24-10-12-25(13-11-24)31(29,30)21-3-1-2-17-15-23-9-8-18(17)21/h1-9,14-15,26-27H,10-13H2

InChI_3D 1S/C22H21N3O5S/c26-19-6-4-16(14-20(19)27)5-7-22(28)24-10-12-25(13-11-24)31(29,30)21-3-1-2-17-15-23-9-8-18(17)21/h1-9,14-15,26-27H,10-13H2/b7-5+

AuxInfo 1/0/N:1,2,5,3,16,4,17,6,8,19,20,21,22,7,9,12,10,11,13,14,15,18,23,24,25,29,30,26,27,28,31/E:(10,11)(12,13)(29,30)/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2s9;s6d10;s3d7;s4;s7d13;d5s11;s12;w16;s17;;;s19;s20;s8d9;s18s19s20;s21s22;d18;;;s13;s14;s15s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s29;s30;/rC:0,1.0089,0;.8707,1.5185,0;-.8534,-9.2614,0;-1.7168,-9.7661,0;;2.6039,-.5053,0;-1.7248,-7.7609,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-.8531,-8.2613,0;-2.5886,-9.2657,0;-2.597,-8.2606,0;.8707,-.4993,0;.0124,-7.7604,0;.0114,-6.7604,0;.8769,-6.2595,0;.0079,-4.7628,0;1.7427,-4.761,0;.0068,-3.7577,0;1.7416,-3.7559,0;3.4848,1.0014,0;.8758,-5.2595,0;.8736,-3.2493,0;1.7434,-6.7586,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-3.4518,-9.7704,0;-3.4643,-7.7628,0;.8726,-2.2493,0;-.4338,1.2576,0;.8707,2.0185,0;-.4198,-9.5103,0;-1.7148,-10.2661,0;-.4326,-.2506,0;2.6011,-1.0053,0;-1.7246,-7.2609,0;3.9121,-.2597,0;2.614,2.0125,0;.4457,-8.01,0;-.4219,-6.5109,0;-.1618,-5.2332,0;-.4847,-4.677,0;2.235,-4.6741,0;1.9133,-5.2309,0;-.4854,-3.846,0;-.1665,-3.2887,0;1.9139,-3.2865,0;2.2339,-3.8431,0;-3.4491,-10.2704,0;-3.8967,-8.0138,0;

Duplicates CHEMBL5193582

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193582.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193582.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193582.sdf

Formula	C₂₂H₂₁N₃O₅S
MW	439.49
InChIKey	IEXWMNSFSMGOMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	3.1489
PSA	119.42
MR	124.238
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.18692
PM7_Total_Energy_ev	-5196.03662
PM7_Electronic_Energy_ev	-42013.62984
PM7_Dipole_Debye	2.38171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-1.648
PM7_COSMO_Area_square_ang	422.71
PM7_COSMO_Volue_cubic_ang	497.24
PM7_Electron_Affinity_ev	1.648
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-5.3265
PM7_Electronigativity_ev	5.3265
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	3.856409168139187
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)-1-[4-(5-isoquinolylsulfonyl)piperazin-1-yl]prop-2-en-1-one
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)C=Cc4ccc(c(c4)O)O
Canonical_SMILES	O=C(N1CCN(CC1)S(=O)(=O)c1cccc2c1ccnc2)/C=C/c1ccc(c(c1)O)O
InChI	1/C22H21N3O5S/c26-19-6-4-16(14-20(19)27)5-7-22(28)24-10-12-25(13-11-24)31(29,30)21-3-1-2-17-15-23-9-8-18(17)21/h1-9,14-15,26-27H,10-13H2
InChI_3D	1S/C22H21N3O5S/c26-19-6-4-16(14-20(19)27)5-7-22(28)24-10-12-25(13-11-24)31(29,30)21-3-1-2-17-15-23-9-8-18(17)21/h1-9,14-15,26-27H,10-13H2/b7-5+
AuxInfo	1/0/N:1,2,5,3,16,4,17,6,8,19,20,21,22,7,9,12,10,11,13,14,15,18,23,24,25,29,30,26,27,28,31/E:(10,11)(12,13)(29,30)/CRV:31.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2s9;s6d10;s3d7;s4;s7d13;d5s11;s12;w16;s17;;;s19;s20;s8d9;s18s19s20;s21s22;d18;;;s13;s14;s15s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s29;s30;/rC:0,1.0089,0;.8707,1.5185,0;-.8534,-9.2614,0;-1.7168,-9.7661,0;;2.6039,-.5053,0;-1.7248,-7.7609,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-.8531,-8.2613,0;-2.5886,-9.2657,0;-2.597,-8.2606,0;.8707,-.4993,0;.0124,-7.7604,0;.0114,-6.7604,0;.8769,-6.2595,0;.0079,-4.7628,0;1.7427,-4.761,0;.0068,-3.7577,0;1.7416,-3.7559,0;3.4848,1.0014,0;.8758,-5.2595,0;.8736,-3.2493,0;1.7434,-6.7586,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-3.4518,-9.7704,0;-3.4643,-7.7628,0;.8726,-2.2493,0;-.4338,1.2576,0;.8707,2.0185,0;-.4198,-9.5103,0;-1.7148,-10.2661,0;-.4326,-.2506,0;2.6011,-1.0053,0;-1.7246,-7.2609,0;3.9121,-.2597,0;2.614,2.0125,0;.4457,-8.01,0;-.4219,-6.5109,0;-.1618,-5.2332,0;-.4847,-4.677,0;2.235,-4.6741,0;1.9133,-5.2309,0;-.4854,-3.846,0;-.1665,-3.2887,0;1.9139,-3.2865,0;2.2339,-3.8431,0;-3.4491,-10.2704,0;-3.8967,-8.0138,0;
Duplicates	CHEMBL5193582
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193582.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193582.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193582.sdf