CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197570_s0_p7_t0 (2540448)

Formula C₂₀H₁₇N₄O₄S

MW 409.44

InChIKey DWTUQYAUQIHBRT-RFPZRZNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 0.3222

PSA 132.8

MR 117.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.40889

PM7_Total_Energy_ev -4749.84982

PM7_Electronic_Energy_ev -39418.0841

PM7_Dipole_Debye 9.81799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.927

PM7_LUMO_Energy_ev -6.972

PM7_COSMO_Area_square_ang 363.07

PM7_COSMO_Volue_cubic_ang 445.98

PM7_Electron_Affinity_ev 6.972

PM7_Ionization_Energy_ev 11.927

PM7_Energy_Gap_ev 4.955

PM7_Global_Hardness_ev 2.4775

PM7_Global_Softness_ev 0.4036326942482341

PM7_Chemical_Potential_ev -9.4495

PM7_Electronigativity_ev 9.4495

PM7_Back_Donation_Energy_ev -0.619375

PM7_Electrophilicity_ev 18.020797225025227

OPENEYE_Name (2~{S})-3-(benzimidazol-2-ylium-2-ylamino)-2-(7-hydroxy-4-methyl-2-oxo-chromen-3-yl)thiazolidin-4-one

SMILES c1cc(cc2c1c(c(c(=O)o2)C3N(C(=O)CS3)N[C+]4N=c5ccccc5=N4)C)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c(c2C)[C@@H]1SCC(=O)N1N[C@@H]1N=c2c(=N1)cccc2

InChI 1/C20H14N4O4S/c1-10-12-7-6-11(25)8-15(12)28-19(27)17(10)18-24(16(26)9-29-18)23-20-21-13-4-2-3-5-14(13)22-20/h2-8,18,23H,9H2,1H3/p+1/fC20H15N4O4S/h25H/q+1

InChI_3D 1S/C20H16N4O4S/c1-10-12-7-6-11(25)8-15(12)28-19(27)17(10)18-24(16(26)9-29-18)23-20-21-13-4-2-3-5-14(13)22-20/h2-8,18,20,23,25H,9H2,1H3/t18-/m0/s1

AuxInfo 1/1/N:20,7,8,9,10,2,1,3,18,11,6,4,13,14,5,16,12,19,15,17,21,23,24,22,28,26,25,27,29/E:(2,3)(4,5)(13,14)(21,22)/F:m/E:m/CRV:20+1,25-1/rA:44cCCCCCCCCCCCCCCCCC+CCCNNNNOOOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;d7;d8;s4;d11;s9;s10s13;s12;;;s16;s12;s11;d13s17;s16s19;d14s17;s17s22;d15;d16;s5s15;s6;s18s19;s1;s2;s3;s7;s8;s9;s10;s18;s18;s19;s20;s20;s20;s24;s28;/rC:8.5911,.5689,0;9.5857,.679,0;9.7778,-1.0554,0;8.1832,-.3441,0;8.776,-1.158,0;10.1789,-.1331,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.1873,-.4499,0;6.7767,-1.3686,0;1.736,0,0;1.736,-1.0071,0;7.3696,-2.1825,0;4.3776,-2.2839,0;3.2858,-.5036,0;5.1218,-2.9519,0;5.7821,-1.473,0;6.5996,.3592,0;2.6938,.311,0;4.7859,-1.3695,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.9631,-3.0961,0;3.3995,-2.4921,0;8.3733,-2.0778,0;11.1729,-.023,0;5.9903,-2.4557,0;8.2964,.9728,0;9.7872,1.1366,0;10.0728,-1.459,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.75,-3.2863,0;5.4147,-3.3571,0;5.7818,-.973,0;6.1951,.0654,0;7.0042,.653,0;6.3058,.7638,0;4.5358,-.0705,0;11.3737,.4349,0;

Duplicates CHEMBL5197570_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197570_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197570_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197570_s0_p7_t0.sdf

Formula	C₂₀H₁₇N₄O₄S
MW	409.44
InChIKey	DWTUQYAUQIHBRT-RFPZRZNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	0.3222
PSA	132.8
MR	117.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.40889
PM7_Total_Energy_ev	-4749.84982
PM7_Electronic_Energy_ev	-39418.0841
PM7_Dipole_Debye	9.81799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.927
PM7_LUMO_Energy_ev	-6.972
PM7_COSMO_Area_square_ang	363.07
PM7_COSMO_Volue_cubic_ang	445.98
PM7_Electron_Affinity_ev	6.972
PM7_Ionization_Energy_ev	11.927
PM7_Energy_Gap_ev	4.955
PM7_Global_Hardness_ev	2.4775
PM7_Global_Softness_ev	0.4036326942482341
PM7_Chemical_Potential_ev	-9.4495
PM7_Electronigativity_ev	9.4495
PM7_Back_Donation_Energy_ev	-0.619375
PM7_Electrophilicity_ev	18.020797225025227
OPENEYE_Name	(2~{S})-3-(benzimidazol-2-ylium-2-ylamino)-2-(7-hydroxy-4-methyl-2-oxo-chromen-3-yl)thiazolidin-4-one
SMILES	c1cc(cc2c1c(c(c(=O)o2)C3N(C(=O)CS3)N[C+]4N=c5ccccc5=N4)C)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c(c2C)[C@@H]1SCC(=O)N1N[C@@H]1N=c2c(=N1)cccc2
InChI	1/C20H14N4O4S/c1-10-12-7-6-11(25)8-15(12)28-19(27)17(10)18-24(16(26)9-29-18)23-20-21-13-4-2-3-5-14(13)22-20/h2-8,18,23H,9H2,1H3/p+1/fC20H15N4O4S/h25H/q+1
InChI_3D	1S/C20H16N4O4S/c1-10-12-7-6-11(25)8-15(12)28-19(27)17(10)18-24(16(26)9-29-18)23-20-21-13-4-2-3-5-14(13)22-20/h2-8,18,20,23,25H,9H2,1H3/t18-/m0/s1
AuxInfo	1/1/N:20,7,8,9,10,2,1,3,18,11,6,4,13,14,5,16,12,19,15,17,21,23,24,22,28,26,25,27,29/E:(2,3)(4,5)(13,14)(21,22)/F:m/E:m/CRV:20+1,25-1/rA:44cCCCCCCCCCCCCCCCCC+CCCNNNNOOOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;d7;d8;s4;d11;s9;s10s13;s12;;;s16;s12;s11;d13s17;s16s19;d14s17;s17s22;d15;d16;s5s15;s6;s18s19;s1;s2;s3;s7;s8;s9;s10;s18;s18;s19;s20;s20;s20;s24;s28;/rC:8.5911,.5689,0;9.5857,.679,0;9.7778,-1.0554,0;8.1832,-.3441,0;8.776,-1.158,0;10.1789,-.1331,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.1873,-.4499,0;6.7767,-1.3686,0;1.736,0,0;1.736,-1.0071,0;7.3696,-2.1825,0;4.3776,-2.2839,0;3.2858,-.5036,0;5.1218,-2.9519,0;5.7821,-1.473,0;6.5996,.3592,0;2.6938,.311,0;4.7859,-1.3695,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.9631,-3.0961,0;3.3995,-2.4921,0;8.3733,-2.0778,0;11.1729,-.023,0;5.9903,-2.4557,0;8.2964,.9728,0;9.7872,1.1366,0;10.0728,-1.459,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.75,-3.2863,0;5.4147,-3.3571,0;5.7818,-.973,0;6.1951,.0654,0;7.0042,.653,0;6.3058,.7638,0;4.5358,-.0705,0;11.3737,.4349,0;
Duplicates	CHEMBL5197570_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197570_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197570_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197570_s0_p7_t0.sdf