CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194596_s0_p7_t0 (2537216)

Formula C₁₉H₁₅N₄O₄S

MW 395.41

InChIKey XSBKYGYFQOYCOO-UPNJJNHNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 46

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 1.22

logP 0.0138

PSA 132.8

MR 112.476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 218.8502

PM7_Total_Energy_ev -4599.58465

PM7_Electronic_Energy_ev -36448.8316

PM7_Dipole_Debye 7.2973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.893

PM7_LUMO_Energy_ev -7.134

PM7_COSMO_Area_square_ang 358.84

PM7_COSMO_Volue_cubic_ang 425.16

PM7_Electron_Affinity_ev 7.134

PM7_Ionization_Energy_ev 11.893

PM7_Energy_Gap_ev 4.759

PM7_Global_Hardness_ev 2.3795

PM7_Global_Softness_ev 0.42025635637739023

PM7_Chemical_Potential_ev -9.5135

PM7_Electronigativity_ev 9.5135

PM7_Back_Donation_Energy_ev -0.594875

PM7_Electrophilicity_ev 19.018004255095608

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

SMILES c1cc(cc2c1cc(c(=O)o2)C3N(C(=O)CS3)N[C+]4N=c5ccccc5=N4)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c(c2)[C@H]1SCC(=O)N1N[C@@H]1N=c2c(=N1)cccc2

InChI 1/C19H12N4O4S/c24-11-6-5-10-7-12(18(26)27-15(10)8-11)17-23(16(25)9-28-17)22-19-20-13-3-1-2-4-14(13)21-19/h1-8,17,22H,9H2/p+1/fC19H13N4O4S/h24H/q+1

InChI_3D 1S/C19H14N4O4S/c24-11-6-5-10-7-12(18(26)27-15(10)8-11)17-23(16(25)9-28-17)22-19-20-13-3-1-2-4-14(13)21-19/h1-8,17,19,22,24H,9H2/t17-/m1/s1

AuxInfo 1/1/N:8,9,10,11,1,2,7,3,18,4,6,12,13,14,5,16,19,15,17,20,22,23,21,27,25,24,26,28/E:(1,2)(3,4)(13,14)(20,21)/F:m/E:m/CRV:19+1,24-1/rA:41cCCCCCCCCCCCCCCCCC+CCNNNNOOOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;d8;d9;d7;s10;s11s13;s12;;;s16;s12;d13s17;s16s19;d14s17;s17s21;d15;d16;s5s15;s6;s18s19;s1;s2;s3;s7;s8;s9;s10;s11;s18;s18;s19;s23;s27;/rC:8.9538,1.8803,0;9.9495,1.7815,0;9.7773,.045,0;8.3652,1.0719,0;8.7761,.1527,0;10.3612,.8639,0;7.369,1.1752,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.7766,.3618,0;1.736,0,0;1.736,-1.0071,0;7.1876,-.5575,0;4.3773,1.2768,0;3.2858,-.5036,0;5.1215,1.9449,0;5.782,.4661,0;2.6938,.311,0;4.7857,.3625,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.6002,-1.3668,0;3.3992,1.4849,0;8.1911,-.6635,0;11.3563,.7652,0;5.99,1.4488,0;8.7494,2.3366,0;10.2417,2.1872,0;9.9821,-.4111,0;7.1656,1.6319,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.7497,2.2793,0;5.4143,2.3502,0;5.7818,-.0339,0;4.5358,-.9365,0;11.6479,1.1714,0;

Duplicates CHEMBL5194596_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194596_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194596_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194596_s0_p7_t0.sdf

Formula	C₁₉H₁₅N₄O₄S
MW	395.41
InChIKey	XSBKYGYFQOYCOO-UPNJJNHNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	46
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	1.22
logP	0.0138
PSA	132.8
MR	112.476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	218.8502
PM7_Total_Energy_ev	-4599.58465
PM7_Electronic_Energy_ev	-36448.8316
PM7_Dipole_Debye	7.2973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.893
PM7_LUMO_Energy_ev	-7.134
PM7_COSMO_Area_square_ang	358.84
PM7_COSMO_Volue_cubic_ang	425.16
PM7_Electron_Affinity_ev	7.134
PM7_Ionization_Energy_ev	11.893
PM7_Energy_Gap_ev	4.759
PM7_Global_Hardness_ev	2.3795
PM7_Global_Softness_ev	0.42025635637739023
PM7_Chemical_Potential_ev	-9.5135
PM7_Electronigativity_ev	9.5135
PM7_Back_Donation_Energy_ev	-0.594875
PM7_Electrophilicity_ev	19.018004255095608
OPENEYE_Name	(2~{R})-3-(benzimidazol-2-ylium-2-ylamino)-2-(7-hydroxy-2-oxo-chromen-3-yl)thiazolidin-4-one
SMILES	c1cc(cc2c1cc(c(=O)o2)C3N(C(=O)CS3)N[C+]4N=c5ccccc5=N4)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c(c2)[C@H]1SCC(=O)N1N[C@@H]1N=c2c(=N1)cccc2
InChI	1/C19H12N4O4S/c24-11-6-5-10-7-12(18(26)27-15(10)8-11)17-23(16(25)9-28-17)22-19-20-13-3-1-2-4-14(13)21-19/h1-8,17,22H,9H2/p+1/fC19H13N4O4S/h24H/q+1
InChI_3D	1S/C19H14N4O4S/c24-11-6-5-10-7-12(18(26)27-15(10)8-11)17-23(16(25)9-28-17)22-19-20-13-3-1-2-4-14(13)21-19/h1-8,17,19,22,24H,9H2/t17-/m1/s1
AuxInfo	1/1/N:8,9,10,11,1,2,7,3,18,4,6,12,13,14,5,16,19,15,17,20,22,23,21,27,25,24,26,28/E:(1,2)(3,4)(13,14)(20,21)/F:m/E:m/CRV:19+1,24-1/rA:41cCCCCCCCCCCCCCCCCC+CCNNNNOOOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;d8;d9;d7;s10;s11s13;s12;;;s16;s12;d13s17;s16s19;d14s17;s17s21;d15;d16;s5s15;s6;s18s19;s1;s2;s3;s7;s8;s9;s10;s11;s18;s18;s19;s23;s27;/rC:8.9538,1.8803,0;9.9495,1.7815,0;9.7773,.045,0;8.3652,1.0719,0;8.7761,.1527,0;10.3612,.8639,0;7.369,1.1752,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;6.7766,.3618,0;1.736,0,0;1.736,-1.0071,0;7.1876,-.5575,0;4.3773,1.2768,0;3.2858,-.5036,0;5.1215,1.9449,0;5.782,.4661,0;2.6938,.311,0;4.7857,.3625,0;2.6938,-1.3184,0;4.2858,-.5035,0;6.6002,-1.3668,0;3.3992,1.4849,0;8.1911,-.6635,0;11.3563,.7652,0;5.99,1.4488,0;8.7494,2.3366,0;10.2417,2.1872,0;9.9821,-.4111,0;7.1656,1.6319,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.7497,2.2793,0;5.4143,2.3502,0;5.7818,-.0339,0;4.5358,-.9365,0;11.6479,1.1714,0;
Duplicates	CHEMBL5194596_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194596_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194596_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194596_s0_p7_t0.sdf