CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186532 (2528385)

Formula C₂₂H₂₄N₄O₄S

MW 440.52

InChIKey JIFYCWVVBPOISN-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 4.1936

PSA 119.75

MR 122.148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.01546

PM7_Total_Energy_ev -5128.96402

PM7_Electronic_Energy_ev -43449.33609

PM7_Dipole_Debye 13.17721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 429.9

PM7_COSMO_Volue_cubic_ang 497.07

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 3.033287759131293

OPENEYE_Name ~{N}-[2-oxo-2-[3-(1-piperidylsulfonyl)anilino]ethyl]-1~{H}-indole-5-carboxamide

SMILES c1cc(cc(c1)S(=O)(=O)N2CCCCC2)NC(=O)CNC(=O)c3ccc4c(c3)cc[nH]4

Canonical_SMILES O=C(Nc1cccc(c1)S(=O)(=O)N1CCCCC1)CNC(=O)c1ccc2c(c1)cc[nH]2

InChI 1/C22H24N4O4S/c27-21(15-24-22(28)17-7-8-20-16(13-17)9-10-23-20)25-18-5-4-6-19(14-18)31(29,30)26-11-2-1-3-12-26/h4-10,13-14,23H,1-3,11-12,15H2,(H,24,28)(H,25,27)/f/h24-25H

InChI_3D 1S/C22H24N4O4S/c27-21(15-24-22(28)17-7-8-20-16(13-17)9-10-23-20)25-18-5-4-6-19(14-18)31(29,30)26-11-2-1-3-12-26/h4-10,13-14,23H,1-3,11-12,15H2,(H,24,28)(H,25,27)

AuxInfo 1/1/N:17,18,19,1,4,5,2,3,6,9,20,21,7,8,22,10,11,13,14,12,16,15,23,26,25,24,28,27,29,30,31/E:(2,3)(11,12)(29,30)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;s6s7;s2d7;s3d10;s4d8;d5s8;s11;;;s17;s17;s18;s19;s16;s9s12;s20s21;s13s16;s15s22;d15;d16;;;s14s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;/rC:-4.3215,-5.5101,0;0,1.0058,0;.868,1.5138,0;-3.4583,-5.005,0;-5.1934,-5.01,0;2.6938,-.3125,0;.868,-.4978,0;-4.3303,-3.5049,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-3.4583,-4.005,0;-5.2023,-4.0049,0;-.8653,-.5013,0;-2.5945,-2.5038,0;-8.6812,-2.0098,0;-7.818,-1.5047,0;-8.6812,-3.0098,0;-6.9461,-2.0048,0;-7.8092,-3.5099,0;-1.7292,-2.0025,0;2.6938,1.3169,0;-6.9372,-3.0099,0;-2.593,-3.5038,0;-.8639,-1.5013,0;-1.732,-.0025,0;-3.4612,-2.005,0;-6.5672,-4.3749,0;-5.5723,-2.6399,0;-6.0698,-3.5074,0;-4.3193,-6.0101,0;-.4337,1.2545,0;.868,2.0138,0;-3.0246,-5.2538,0;-5.625,-5.2625,0;2.8483,-.788,0;.8677,-.9978,0;-4.3303,-3.0049,0;3.7858,.5023,0;-9.1734,-2.0975,0;-8.854,-1.5406,0;-8.1413,-1.1233,0;-7.4981,-1.1205,0;-8.8513,-3.48,0;-9.1737,-2.9234,0;-6.7773,-1.5341,0;-6.4531,-2.0883,0;-7.4882,-3.8932,0;-8.1302,-3.8932,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;2.8483,1.7924,0;-2.1596,-3.7531,0;-.4305,-1.7506,0;

Duplicates CHEMBL5186532

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186532.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186532.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186532.sdf

Formula	C₂₂H₂₄N₄O₄S
MW	440.52
InChIKey	JIFYCWVVBPOISN-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	4.1936
PSA	119.75
MR	122.148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.01546
PM7_Total_Energy_ev	-5128.96402
PM7_Electronic_Energy_ev	-43449.33609
PM7_Dipole_Debye	13.17721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	429.9
PM7_COSMO_Volue_cubic_ang	497.07
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	3.033287759131293
OPENEYE_Name	~{N}-[2-oxo-2-[3-(1-piperidylsulfonyl)anilino]ethyl]-1~{H}-indole-5-carboxamide
SMILES	c1cc(cc(c1)S(=O)(=O)N2CCCCC2)NC(=O)CNC(=O)c3ccc4c(c3)cc[nH]4
Canonical_SMILES	O=C(Nc1cccc(c1)S(=O)(=O)N1CCCCC1)CNC(=O)c1ccc2c(c1)cc[nH]2
InChI	1/C22H24N4O4S/c27-21(15-24-22(28)17-7-8-20-16(13-17)9-10-23-20)25-18-5-4-6-19(14-18)31(29,30)26-11-2-1-3-12-26/h4-10,13-14,23H,1-3,11-12,15H2,(H,24,28)(H,25,27)/f/h24-25H
InChI_3D	1S/C22H24N4O4S/c27-21(15-24-22(28)17-7-8-20-16(13-17)9-10-23-20)25-18-5-4-6-19(14-18)31(29,30)26-11-2-1-3-12-26/h4-10,13-14,23H,1-3,11-12,15H2,(H,24,28)(H,25,27)
AuxInfo	1/1/N:17,18,19,1,4,5,2,3,6,9,20,21,7,8,22,10,11,13,14,12,16,15,23,26,25,24,28,27,29,30,31/E:(2,3)(11,12)(29,30)/F:m/E:m/CRV:31.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;s6s7;s2d7;s3d10;s4d8;d5s8;s11;;;s17;s17;s18;s19;s16;s9s12;s20s21;s13s16;s15s22;d15;d16;;;s14s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;/rC:-4.3215,-5.5101,0;0,1.0058,0;.868,1.5138,0;-3.4583,-5.005,0;-5.1934,-5.01,0;2.6938,-.3125,0;.868,-.4978,0;-4.3303,-3.5049,0;3.2858,.5023,0;1.736,-.0012,0;;1.736,1.0058,0;-3.4583,-4.005,0;-5.2023,-4.0049,0;-.8653,-.5013,0;-2.5945,-2.5038,0;-8.6812,-2.0098,0;-7.818,-1.5047,0;-8.6812,-3.0098,0;-6.9461,-2.0048,0;-7.8092,-3.5099,0;-1.7292,-2.0025,0;2.6938,1.3169,0;-6.9372,-3.0099,0;-2.593,-3.5038,0;-.8639,-1.5013,0;-1.732,-.0025,0;-3.4612,-2.005,0;-6.5672,-4.3749,0;-5.5723,-2.6399,0;-6.0698,-3.5074,0;-4.3193,-6.0101,0;-.4337,1.2545,0;.868,2.0138,0;-3.0246,-5.2538,0;-5.625,-5.2625,0;2.8483,-.788,0;.8677,-.9978,0;-4.3303,-3.0049,0;3.7858,.5023,0;-9.1734,-2.0975,0;-8.854,-1.5406,0;-8.1413,-1.1233,0;-7.4981,-1.1205,0;-8.8513,-3.48,0;-9.1737,-2.9234,0;-6.7773,-1.5341,0;-6.4531,-2.0883,0;-7.4882,-3.8932,0;-8.1302,-3.8932,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;2.8483,1.7924,0;-2.1596,-3.7531,0;-.4305,-1.7506,0;
Duplicates	CHEMBL5186532
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186532.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186532.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186532.sdf