CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197570_s0_p0_t1 (2540447)

Formula C₂₀H₁₅N₄O₄S

MW 407.42

InChIKey YVJUWYXDQXGGPA-QFAMTCTNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 48

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 2.63

logP 3.7105

PSA 146.21

MR 113.666

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.43913

PM7_Total_Energy_ev -4751.58828

PM7_Electronic_Energy_ev -39406.10218

PM7_Dipole_Debye 6.34045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.063

PM7_LUMO_Energy_ev -6.3

PM7_COSMO_Area_square_ang 363.86

PM7_COSMO_Volue_cubic_ang 436.03

PM7_Electron_Affinity_ev 6.3

PM7_Ionization_Energy_ev 12.063

PM7_Energy_Gap_ev 5.763

PM7_Global_Hardness_ev 2.8815

PM7_Global_Softness_ev 0.34704147145583897

PM7_Chemical_Potential_ev -9.1815

PM7_Electronigativity_ev 9.1815

PM7_Back_Donation_Energy_ev -0.720375

PM7_Electrophilicity_ev 14.627788001041125

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

SMILES c1ccc2c(c1)nc([nH]2)N=[N+]3C(=O)CSC3c4c(c5ccc(cc5oc4=O)O)C

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c(c2C)[C@@H]1SCC(=O)/[N]/1=N/c1nc2c([nH]1)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/h2-8,18H,9H2,1H3,(H,25,27)/p+1/fC20H15N4O4S/h21,25H/q+1

InChI_3D 1S/C20H15N4O4S/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/h2-8,18,25H,9H2,1H3,(H,21,22)/b24-23-/t18-/m0/s1

AuxInfo 1/6/N:20,1,2,4,5,6,3,7,18,14,12,8,9,10,11,17,15,19,16,13,21,23,22,24,28,26,25,27,29/E:(2,3)(4,5)(13,14)(21,22)/F:20,2,1,5,4,6,3,7,18,14,12,8,10,9,11,17,15,19,16,13,23,21,22,24,28,26,25,27,29/rA:44cCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7d8;s6d7;;s8;d14;s15;;s17;s15;s14;s9d13;s13;s10s13;s17s19w22;d16;d17;s11s16;s12;s18s19;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s20;s20;s20;s23;s28;/rC:;0,1.0058,0;8.9662,.9252,0;.868,-.4979,0;.868,1.5137,0;9.9607,1.0353,0;10.1528,-.6991,0;8.5582,.0122,0;1.736,-.0013,0;1.736,1.0058,0;9.151,-.8017,0;10.554,.2232,0;3.2858,.5022,0;7.5623,-.0936,0;7.1517,-1.0123,0;7.7447,-1.8262,0;4.7526,-1.9276,0;5.4968,-2.5956,0;6.1572,-1.1167,0;6.9747,.7155,0;2.6938,-.3126,0;4.2858,.5023,0;2.6938,1.3168,0;5.1609,-1.0132,0;7.3382,-2.7398,0;3.7745,-2.1358,0;8.7483,-1.7215,0;11.5479,.3333,0;6.3653,-2.0994,0;-.4327,-.2506,0;-.4337,1.2545,0;8.6714,1.3291,0;.8677,-.9979,0;.868,2.0137,0;10.1622,1.4929,0;10.4479,-1.1027,0;5.1251,-2.93,0;5.7897,-3.0008,0;6.1569,-.6167,0;7.3792,1.0093,0;6.5701,.4217,0;6.6808,1.1201,0;2.8483,1.7923,0;11.7487,.7912,0;

Duplicates CHEMBL5197570_s0_p0_t1;CHEMBL5197570_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197570_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197570_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197570_s0_p0_t1.sdf

Formula	C₂₀H₁₅N₄O₄S
MW	407.42
InChIKey	YVJUWYXDQXGGPA-QFAMTCTNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	48
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	2.63
logP	3.7105
PSA	146.21
MR	113.666
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.43913
PM7_Total_Energy_ev	-4751.58828
PM7_Electronic_Energy_ev	-39406.10218
PM7_Dipole_Debye	6.34045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.063
PM7_LUMO_Energy_ev	-6.3
PM7_COSMO_Area_square_ang	363.86
PM7_COSMO_Volue_cubic_ang	436.03
PM7_Electron_Affinity_ev	6.3
PM7_Ionization_Energy_ev	12.063
PM7_Energy_Gap_ev	5.763
PM7_Global_Hardness_ev	2.8815
PM7_Global_Softness_ev	0.34704147145583897
PM7_Chemical_Potential_ev	-9.1815
PM7_Electronigativity_ev	9.1815
PM7_Back_Donation_Energy_ev	-0.720375
PM7_Electrophilicity_ev	14.627788001041125
OPENEYE_Name	(2~{S},3~{Z})-3-(1~{H}-benzimidazol-2-ylimino)-2-(7-hydroxy-4-methyl-2-oxo-chromen-3-yl)thiazolidin-3-ium-4-one
SMILES	c1ccc2c(c1)nc([nH]2)N=[N+]3C(=O)CSC3c4c(c5ccc(cc5oc4=O)O)C
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c(c2C)[C@@H]1SCC(=O)/[N]/1=N/c1nc2c([nH]1)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/h2-8,18H,9H2,1H3,(H,25,27)/p+1/fC20H15N4O4S/h21,25H/q+1
InChI_3D	1S/C20H15N4O4S/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/h2-8,18,25H,9H2,1H3,(H,21,22)/b24-23-/t18-/m0/s1
AuxInfo	1/6/N:20,1,2,4,5,6,3,7,18,14,12,8,9,10,11,17,15,19,16,13,21,23,22,24,28,26,25,27,29/E:(2,3)(4,5)(13,14)(21,22)/F:20,2,1,5,4,6,3,7,18,14,12,8,10,9,11,17,15,19,16,13,23,21,22,24,28,26,25,27,29/rA:44cCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s7d8;s6d7;;s8;d14;s15;;s17;s15;s14;s9d13;s13;s10s13;s17s19w22;d16;d17;s11s16;s12;s18s19;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s20;s20;s20;s23;s28;/rC:;0,1.0058,0;8.9662,.9252,0;.868,-.4979,0;.868,1.5137,0;9.9607,1.0353,0;10.1528,-.6991,0;8.5582,.0122,0;1.736,-.0013,0;1.736,1.0058,0;9.151,-.8017,0;10.554,.2232,0;3.2858,.5022,0;7.5623,-.0936,0;7.1517,-1.0123,0;7.7447,-1.8262,0;4.7526,-1.9276,0;5.4968,-2.5956,0;6.1572,-1.1167,0;6.9747,.7155,0;2.6938,-.3126,0;4.2858,.5023,0;2.6938,1.3168,0;5.1609,-1.0132,0;7.3382,-2.7398,0;3.7745,-2.1358,0;8.7483,-1.7215,0;11.5479,.3333,0;6.3653,-2.0994,0;-.4327,-.2506,0;-.4337,1.2545,0;8.6714,1.3291,0;.8677,-.9979,0;.868,2.0137,0;10.1622,1.4929,0;10.4479,-1.1027,0;5.1251,-2.93,0;5.7897,-3.0008,0;6.1569,-.6167,0;7.3792,1.0093,0;6.5701,.4217,0;6.6808,1.1201,0;2.8483,1.7923,0;11.7487,.7912,0;
Duplicates	CHEMBL5197570_s0_p0_t1;CHEMBL5197570_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197570_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197570_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197570_s0_p0_t1.sdf