CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194596_s0_p0_t1 (2537215)

Formula C₁₉H₁₃N₄O₄S

MW 393.4

InChIKey RGSGQOJCVWELHL-CXOAFLRBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.4021

PSA 146.21

MR 108.7

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.12967

PM7_Total_Energy_ev -4601.21352

PM7_Electronic_Energy_ev -36506.6552

PM7_Dipole_Debye 8.30747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.97

PM7_LUMO_Energy_ev -6.593

PM7_COSMO_Area_square_ang 357.11

PM7_COSMO_Volue_cubic_ang 414.32

PM7_Electron_Affinity_ev 6.593

PM7_Ionization_Energy_ev 11.97

PM7_Energy_Gap_ev 5.377

PM7_Global_Hardness_ev 2.6885

PM7_Global_Softness_ev 0.3719546215361726

PM7_Chemical_Potential_ev -9.2815

PM7_Electronigativity_ev 9.2815

PM7_Back_Donation_Energy_ev -0.672125

PM7_Electrophilicity_ev 16.021246466431094

OPENEYE_Name (2~{R},3~{Z})-3-(1~{H}-benzimidazol-2-ylimino)-2-(7-hydroxy-2-oxo-chromen-3-yl)thiazolidin-3-ium-4-one

SMILES c1ccc2c(c1)nc([nH]2)N=[N+]3C(=O)CSC3c4cc5ccc(cc5oc4=O)O

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c(c2)[C@H]1SCC(=O)/[N]/1=N/c1nc2c([nH]1)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/h1-8,17H,9H2,(H,24,26)/p+1/fC19H13N4O4S/h20,24H/q+1

InChI_3D 1S/C19H13N4O4S/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/h1-8,17,24H,9H2,(H,20,21)/b23-22-/t17-/m1/s1

AuxInfo 1/6/N:1,2,4,5,3,6,14,7,18,8,12,15,9,10,11,17,19,16,13,20,22,21,23,27,25,24,26,28/E:(1,2)(3,4)(13,14)(20,21)/F:2,1,5,4,3,6,14,7,18,8,12,15,10,9,11,17,19,16,13,22,20,21,23,27,25,24,26,28/rA:41cCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7d8;s6d7;;s8;d14;s15;;s17;s15;s9d13;s13;s10s13;s17s19w21;d16;d17;s11s16;s12;s18s19;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s19;s22;s27;/rC:;0,1.0058,0;8.9541,-1.8811,0;.868,-.4979,0;.868,1.5137,0;9.9498,-1.7821,0;9.7773,-.0456,0;8.3653,-1.0727,0;1.736,-.0013,0;1.736,1.0058,0;8.7761,-.1534,0;10.3614,-.8645,0;3.2858,.5022,0;7.3692,-1.1761,0;6.7767,-.3628,0;7.1876,.5566,0;4.3776,-1.2781,0;5.1218,-1.9461,0;5.7821,-.4672,0;2.6938,-.3126,0;4.2858,.5023,0;2.6938,1.3168,0;4.7858,-.3637,0;6.6001,1.3658,0;3.3995,-1.4863,0;8.1911,.6627,0;11.3565,-.7657,0;5.9903,-1.4499,0;-.4327,-.2506,0;-.4337,1.2545,0;8.7497,-2.3374,0;.8677,-.9979,0;.868,2.0137,0;10.242,-2.1878,0;9.9821,.4105,0;7.1658,-1.6329,0;4.75,-2.2805,0;5.4147,-2.3513,0;5.7818,.0328,0;2.8483,1.7923,0;11.648,-1.1719,0;

Duplicates CHEMBL5194596_s0_p0_t1;CHEMBL5194596_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194596_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194596_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194596_s0_p0_t1.sdf

Formula	C₁₉H₁₃N₄O₄S
MW	393.4
InChIKey	RGSGQOJCVWELHL-CXOAFLRBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.4021
PSA	146.21
MR	108.7
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.12967
PM7_Total_Energy_ev	-4601.21352
PM7_Electronic_Energy_ev	-36506.6552
PM7_Dipole_Debye	8.30747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.97
PM7_LUMO_Energy_ev	-6.593
PM7_COSMO_Area_square_ang	357.11
PM7_COSMO_Volue_cubic_ang	414.32
PM7_Electron_Affinity_ev	6.593
PM7_Ionization_Energy_ev	11.97
PM7_Energy_Gap_ev	5.377
PM7_Global_Hardness_ev	2.6885
PM7_Global_Softness_ev	0.3719546215361726
PM7_Chemical_Potential_ev	-9.2815
PM7_Electronigativity_ev	9.2815
PM7_Back_Donation_Energy_ev	-0.672125
PM7_Electrophilicity_ev	16.021246466431094
OPENEYE_Name	(2~{R},3~{Z})-3-(1~{H}-benzimidazol-2-ylimino)-2-(7-hydroxy-2-oxo-chromen-3-yl)thiazolidin-3-ium-4-one
SMILES	c1ccc2c(c1)nc([nH]2)N=[N+]3C(=O)CSC3c4cc5ccc(cc5oc4=O)O
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c(c2)[C@H]1SCC(=O)/[N]/1=N/c1nc2c([nH]1)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/h1-8,17H,9H2,(H,24,26)/p+1/fC19H13N4O4S/h20,24H/q+1
InChI_3D	1S/C19H13N4O4S/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/h1-8,17,24H,9H2,(H,20,21)/b23-22-/t17-/m1/s1
AuxInfo	1/6/N:1,2,4,5,3,6,14,7,18,8,12,15,9,10,11,17,19,16,13,20,22,21,23,27,25,24,26,28/E:(1,2)(3,4)(13,14)(20,21)/F:2,1,5,4,3,6,14,7,18,8,12,15,10,9,11,17,19,16,13,22,20,21,23,27,25,24,26,28/rA:41cCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7d8;s6d7;;s8;d14;s15;;s17;s15;s9d13;s13;s10s13;s17s19w21;d16;d17;s11s16;s12;s18s19;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s19;s22;s27;/rC:;0,1.0058,0;8.9541,-1.8811,0;.868,-.4979,0;.868,1.5137,0;9.9498,-1.7821,0;9.7773,-.0456,0;8.3653,-1.0727,0;1.736,-.0013,0;1.736,1.0058,0;8.7761,-.1534,0;10.3614,-.8645,0;3.2858,.5022,0;7.3692,-1.1761,0;6.7767,-.3628,0;7.1876,.5566,0;4.3776,-1.2781,0;5.1218,-1.9461,0;5.7821,-.4672,0;2.6938,-.3126,0;4.2858,.5023,0;2.6938,1.3168,0;4.7858,-.3637,0;6.6001,1.3658,0;3.3995,-1.4863,0;8.1911,.6627,0;11.3565,-.7657,0;5.9903,-1.4499,0;-.4327,-.2506,0;-.4337,1.2545,0;8.7497,-2.3374,0;.8677,-.9979,0;.868,2.0137,0;10.242,-2.1878,0;9.9821,.4105,0;7.1658,-1.6329,0;4.75,-2.2805,0;5.4147,-2.3513,0;5.7818,.0328,0;2.8483,1.7923,0;11.648,-1.1719,0;
Duplicates	CHEMBL5194596_s0_p0_t1;CHEMBL5194596_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194596_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194596_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194596_s0_p0_t1.sdf