CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102896_s0_t1 (3003)

Formula C₁₉H₁₈N₄O₃S

MW 382.44

InChIKey GEDVNJBBQRQVJE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

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 2.66

logP 3.0786

PSA 111.41

MR 107.105

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.4284

PM7_Total_Energy_ev -4383.60073

PM7_Electronic_Energy_ev -32586.93703

PM7_Dipole_Debye 1.17468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -1.322

PM7_COSMO_Area_square_ang 388.27

PM7_COSMO_Volue_cubic_ang 436.66

PM7_Electron_Affinity_ev 1.322

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -5.343

PM7_Electronigativity_ev 5.343

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 3.54981957224571

OPENEYE_Name (5~{S})-5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]thiazolidine-2,4-dione

SMILES c1cc(ccc1CC2C(=O)NC(=O)S2)OCc3nc4c(ccnc4n3C)C

Canonical_SMILES O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OCc1nc2c(n1C)nccc2C

InChI 1/C19H18N4O3S/c1-11-7-8-20-17-16(11)21-15(23(17)2)10-26-13-5-3-12(4-6-13)9-14-18(24)22-19(25)27-14/h3-8,14H,9-10H2,1-2H3,(H,22,24,25)/f/h22H

InChI_3D 1S/C19H18N4O3S/c1-11-7-8-20-17-16(11)21-15(23(17)2)10-26-13-5-3-12(4-6-13)9-14-18(24)22-19(25)27-14/h3-8,14H,9-10H2,1-2H3,(H,22,24,25)/t14-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,7,8,18,19,9,5,6,15,14,10,11,12,13,20,21,22,23,24,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;s10;;;;s12;s9;;s5s15;s14;s8d11;s10d14;s12s13;s11s14s17;d12;d13;s6s19;s13s15;s1;s2;s3;s4;s7;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s8;s22;/rC:5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;6.7912,-3.1105,0;5.7859,-1.3695,0;;0,-1.0058,0;.868,.5079,0;1.736,0,0;1.736,-1.0071,0;7.2519,-5.8969,0;8.3367,-7.1026,0;3.2858,-.5036,0;8.1663,-5.492,0;.868,1.5079,0;3.0028,-2.2695,0;7.2912,-3.9765,0;4.2858,-.5035,0;.868,-1.5037,0;2.6938,.311,0;7.3573,-6.8928,0;2.6938,-1.3184,0;6.3862,-5.3964,0;8.7428,-8.0164,0;5.2858,-.5035,0;8.8386,-6.2325,0;5.5418,-3.5468,0;7.7936,-2.2465,0;4.7885,-2.2444,0;7.0422,-.9431,0;-.4337,.2487,0;8.5702,-5.1972,0;1.368,1.5079,0;.368,1.5079,0;.868,2.0079,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;7.7242,-3.7264,0;6.8582,-4.2265,0;4.2858,-.0035,0;4.2858,-1.0035,0;-.4327,-1.2564,0;6.9856,-7.2272,0;

Duplicates CHEMBL102896_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102896_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102896_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102896_s0_t1.sdf

Formula	C₁₉H₁₈N₄O₃S
MW	382.44
InChIKey	GEDVNJBBQRQVJE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
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	2.66
logP	3.0786
PSA	111.41
MR	107.105
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.4284
PM7_Total_Energy_ev	-4383.60073
PM7_Electronic_Energy_ev	-32586.93703
PM7_Dipole_Debye	1.17468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-1.322
PM7_COSMO_Area_square_ang	388.27
PM7_COSMO_Volue_cubic_ang	436.66
PM7_Electron_Affinity_ev	1.322
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-5.343
PM7_Electronigativity_ev	5.343
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	3.54981957224571
OPENEYE_Name	(5~{S})-5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]thiazolidine-2,4-dione
SMILES	c1cc(ccc1CC2C(=O)NC(=O)S2)OCc3nc4c(ccnc4n3C)C
Canonical_SMILES	O=C1NC(=O)[C@@H](S1)Cc1ccc(cc1)OCc1nc2c(n1C)nccc2C
InChI	1/C19H18N4O3S/c1-11-7-8-20-17-16(11)21-15(23(17)2)10-26-13-5-3-12(4-6-13)9-14-18(24)22-19(25)27-14/h3-8,14H,9-10H2,1-2H3,(H,22,24,25)/f/h22H
InChI_3D	1S/C19H18N4O3S/c1-11-7-8-20-17-16(11)21-15(23(17)2)10-26-13-5-3-12(4-6-13)9-14-18(24)22-19(25)27-14/h3-8,14H,9-10H2,1-2H3,(H,22,24,25)/t14-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,7,8,18,19,9,5,6,15,14,10,11,12,13,20,21,22,23,24,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;s10;;;;s12;s9;;s5s15;s14;s8d11;s10d14;s12s13;s11s14s17;d12;d13;s6s19;s13s15;s1;s2;s3;s4;s7;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s8;s22;/rC:5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;6.7912,-3.1105,0;5.7859,-1.3695,0;;0,-1.0058,0;.868,.5079,0;1.736,0,0;1.736,-1.0071,0;7.2519,-5.8969,0;8.3367,-7.1026,0;3.2858,-.5036,0;8.1663,-5.492,0;.868,1.5079,0;3.0028,-2.2695,0;7.2912,-3.9765,0;4.2858,-.5035,0;.868,-1.5037,0;2.6938,.311,0;7.3573,-6.8928,0;2.6938,-1.3184,0;6.3862,-5.3964,0;8.7428,-8.0164,0;5.2858,-.5035,0;8.8386,-6.2325,0;5.5418,-3.5468,0;7.7936,-2.2465,0;4.7885,-2.2444,0;7.0422,-.9431,0;-.4337,.2487,0;8.5702,-5.1972,0;1.368,1.5079,0;.368,1.5079,0;.868,2.0079,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;7.7242,-3.7264,0;6.8582,-4.2265,0;4.2858,-.0035,0;4.2858,-1.0035,0;-.4327,-1.2564,0;6.9856,-7.2272,0;
Duplicates	CHEMBL102896_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102896_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102896_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102896_s0_t1.sdf