CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105247_s0_t1 (5444)

Formula C₂₀H₂₀N₄O₃S

MW 396.46

InChIKey DHOKAIALBTYPLM-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

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 2.95

logP 3.2028

PSA 111.41

MR 111.753

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.54932

PM7_Total_Energy_ev -4533.46479

PM7_Electronic_Energy_ev -33574.06114

PM7_Dipole_Debye 2.68277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 412.42

PM7_COSMO_Volue_cubic_ang 457.05

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 3.464007519031574

OPENEYE_Name (5~{S})-5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]thiazolidine-2,4-dione

SMILES c1cc(ccc1CC2C(=O)NC(=O)S2)OCCCc3nc4cccnc4n3C

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OCCCc1nc2c(n1C)nccc2

InChI 1/C20H20N4O3S/c1-24-17(22-15-4-2-10-21-18(15)24)5-3-11-27-14-8-6-13(7-9-14)12-16-19(25)23-20(26)28-16/h2,4,6-10,16H,3,5,11-12H2,1H3,(H,23,25,26)/f/h23H

InChI_3D 1S/C20H20N4O3S/c1-24-17(22-15-4-2-10-21-18(15)24)5-3-11-27-14-8-6-13(7-9-14)12-16-19(25)23-20(26)28-16/h2,4,6-10,16H,3,5,11-12H2,1H3,(H,23,25,26)/t16-/m0/s1

AuxInfo 1/1/N:16,7,19,8,18,1,2,3,4,9,20,17,5,6,10,15,14,11,12,13,21,22,23,24,25,26,27,28/E:(6,7)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;d10;;;;s12;;s5s15;s14;s18;s19;d9s11;s10d14;s12s13;s11s14s16;d12;d13;s6s20;s13s15;s1;s2;s3;s4;s8;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s7;s9;s23;/rC:7.7911,-3.1133,0;9.2936,-2.2457,0;7.2885,-2.2428,0;8.791,-1.3752,0;8.7912,-3.1104,0;7.7859,-1.3694,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;9.2519,-5.8968,0;10.3367,-7.1025,0;3.2858,-.5036,0;10.1663,-5.4919,0;3.0028,-2.2695,0;9.2912,-3.9764,0;4.2858,-.5035,0;5.2858,-.5035,0;6.2858,-.5034,0;.868,-1.5037,0;2.6938,.311,0;9.3573,-6.8926,0;2.6938,-1.3184,0;8.3862,-5.3962,0;10.7428,-8.0163,0;7.2858,-.5034,0;10.8386,-6.2324,0;7.5418,-3.5467,0;9.7936,-2.2464,0;6.7885,-2.2443,0;9.0422,-.9429,0;.868,1.0079,0;10.5702,-5.1971,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;9.7242,-3.7263,0;8.8582,-4.2264,0;4.2858,-.0035,0;4.2858,-1.0035,0;5.2858,-.0035,0;5.2858,-1.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;-.4337,.2487,0;-.4327,-1.2564,0;8.9856,-7.227,0;

Duplicates CHEMBL105247_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105247_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105247_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105247_s0_t1.sdf

Formula	C₂₀H₂₀N₄O₃S
MW	396.46
InChIKey	DHOKAIALBTYPLM-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
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	2.95
logP	3.2028
PSA	111.41
MR	111.753
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.54932
PM7_Total_Energy_ev	-4533.46479
PM7_Electronic_Energy_ev	-33574.06114
PM7_Dipole_Debye	2.68277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	412.42
PM7_COSMO_Volue_cubic_ang	457.05
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	3.464007519031574
OPENEYE_Name	(5~{S})-5-[[4-[3-(3-methylimidazo[4,5-b]pyridin-2-yl)propoxy]phenyl]methyl]thiazolidine-2,4-dione
SMILES	c1cc(ccc1CC2C(=O)NC(=O)S2)OCCCc3nc4cccnc4n3C
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OCCCc1nc2c(n1C)nccc2
InChI	1/C20H20N4O3S/c1-24-17(22-15-4-2-10-21-18(15)24)5-3-11-27-14-8-6-13(7-9-14)12-16-19(25)23-20(26)28-16/h2,4,6-10,16H,3,5,11-12H2,1H3,(H,23,25,26)/f/h23H
InChI_3D	1S/C20H20N4O3S/c1-24-17(22-15-4-2-10-21-18(15)24)5-3-11-27-14-8-6-13(7-9-14)12-16-19(25)23-20(26)28-16/h2,4,6-10,16H,3,5,11-12H2,1H3,(H,23,25,26)/t16-/m0/s1
AuxInfo	1/1/N:16,7,19,8,18,1,2,3,4,9,20,17,5,6,10,15,14,11,12,13,21,22,23,24,25,26,27,28/E:(6,7)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;d10;;;;s12;;s5s15;s14;s18;s19;d9s11;s10d14;s12s13;s11s14s16;d12;d13;s6s20;s13s15;s1;s2;s3;s4;s8;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s7;s9;s23;/rC:7.7911,-3.1133,0;9.2936,-2.2457,0;7.2885,-2.2428,0;8.791,-1.3752,0;8.7912,-3.1104,0;7.7859,-1.3694,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;9.2519,-5.8968,0;10.3367,-7.1025,0;3.2858,-.5036,0;10.1663,-5.4919,0;3.0028,-2.2695,0;9.2912,-3.9764,0;4.2858,-.5035,0;5.2858,-.5035,0;6.2858,-.5034,0;.868,-1.5037,0;2.6938,.311,0;9.3573,-6.8926,0;2.6938,-1.3184,0;8.3862,-5.3962,0;10.7428,-8.0163,0;7.2858,-.5034,0;10.8386,-6.2324,0;7.5418,-3.5467,0;9.7936,-2.2464,0;6.7885,-2.2443,0;9.0422,-.9429,0;.868,1.0079,0;10.5702,-5.1971,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;9.7242,-3.7263,0;8.8582,-4.2264,0;4.2858,-.0035,0;4.2858,-1.0035,0;5.2858,-.0035,0;5.2858,-1.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;-.4337,.2487,0;-.4327,-1.2564,0;8.9856,-7.227,0;
Duplicates	CHEMBL105247_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105247_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105247_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105247_s0_t1.sdf