CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197488_s0_p0 (2540354)

Formula C₁₇H₁₁N₅O₅S

MW 397.36

InChIKey BJVRDHKCZLMLRR-NQPIDYAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.4116

PSA 184.84

MR 104.192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.23705

PM7_Total_Energy_ev -4815.31309

PM7_Electronic_Energy_ev -36927.4683

PM7_Dipole_Debye 8.9008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -1.902

PM7_COSMO_Area_square_ang 352.84

PM7_COSMO_Volue_cubic_ang 419.38

PM7_Electron_Affinity_ev 1.902

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 7.058

PM7_Global_Hardness_ev 3.529

PM7_Global_Softness_ev 0.2833663927458204

PM7_Chemical_Potential_ev -5.431

PM7_Electronigativity_ev 5.431

PM7_Back_Donation_Energy_ev -0.88225

PM7_Electrophilicity_ev 4.179053697931425

OPENEYE_Name 3-[5-[(~{E})-[3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-furyl]benzoic acid

SMILES c1cc(cc(c1)C(=O)O)c2ccc(o2)C=C3C(=O)N(C(=N)S3)c4c(non4)N

Canonical_SMILES N=C1S/C(=C/c2ccc(o2)c2cccc(c2)C(=O)O)/C(=O)N1c1nonc1N

InChI 1/C17H11N5O5S/c18-13-14(21-27-20-13)22-15(23)12(28-17(22)19)7-10-4-5-11(26-10)8-2-1-3-9(6-8)16(24)25/h1-7,19H,(H2,18,20)(H,24,25)/f/h24H,18H2

InChI_3D 1S/C17H11N5O5S/c18-13-14(21-27-20-13)22-15(23)12(28-17(22)19)7-10-4-5-11(26-10)8-2-1-3-9(6-8)16(24)25/h1-7,19H,(H2,18,20)(H,24,25)/b12-7+,19-17-

AuxInfo 1/1/N:1,2,3,5,4,6,16,7,8,10,9,13,12,11,14,17,15,22,20,19,18,21,23,24,27,25,26,28/E:(24,25)/F:1,2,3,5,4,6,16,7,8,10,9,13,12,11,14,17,15,22,20,19,18,21,23,27,24,25,26,28/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;s11;;s13;;s10w13;s8;d11;d12;w15;s11s14s15;s12;d14;d17;s9s10;s18s19;s17;s13s15;s1;s2;s3;s4;s5;s6;s16;s20;s22;s22;s27;/rC:-6.1171,-4.7944,0;-5.1219,-4.8926,0;-6.5291,-3.8776,0;-3.0407,-5.0522,0;-2.0614,-4.8424,0;-4.9466,-3.1664,0;-4.5345,-4.0832,0;-5.946,-3.0589,0;-3.5398,-4.1857,0;-1.956,-3.8464,0;;1.0015,0,0;-1.0903,-2.3462,0;-.2796,-1.7607,0;-1.5905,-.8058,0;-1.09,-3.3462,0;-6.3559,-2.1467,0;-.3065,.9518,0;1.3133,.9518,0;-2.1771,.0041,0;-.5888,-.8082,0;1.5883,-.8097,0;.671,-2.0711,0;-5.7709,-1.3357,0;-2.8742,-3.4389,0;.5008,1.5426,0;-7.3508,-2.0457,0;-1.9014,-1.7609,0;-6.409,-5.2004,0;-4.9169,-5.3487,0;-7.0267,-3.8285,0;-3.2439,-5.509,0;-1.6897,-5.1768,0;-4.6529,-2.7617,0;-.657,-3.5961,0;-2.6744,-.0474,0;2.0856,-.7581,0;1.3844,-1.2663,0;-7.5557,-1.5896,0;

Duplicates CHEMBL5197488_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197488_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197488_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197488_s0_p0.sdf

Formula	C₁₇H₁₁N₅O₅S
MW	397.36
InChIKey	BJVRDHKCZLMLRR-NQPIDYAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.4116
PSA	184.84
MR	104.192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.23705
PM7_Total_Energy_ev	-4815.31309
PM7_Electronic_Energy_ev	-36927.4683
PM7_Dipole_Debye	8.9008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-1.902
PM7_COSMO_Area_square_ang	352.84
PM7_COSMO_Volue_cubic_ang	419.38
PM7_Electron_Affinity_ev	1.902
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	7.058
PM7_Global_Hardness_ev	3.529
PM7_Global_Softness_ev	0.2833663927458204
PM7_Chemical_Potential_ev	-5.431
PM7_Electronigativity_ev	5.431
PM7_Back_Donation_Energy_ev	-0.88225
PM7_Electrophilicity_ev	4.179053697931425
OPENEYE_Name	3-[5-[(~{E})-[3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-furyl]benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)c2ccc(o2)C=C3C(=O)N(C(=N)S3)c4c(non4)N
Canonical_SMILES	N=C1S/C(=C/c2ccc(o2)c2cccc(c2)C(=O)O)/C(=O)N1c1nonc1N
InChI	1/C17H11N5O5S/c18-13-14(21-27-20-13)22-15(23)12(28-17(22)19)7-10-4-5-11(26-10)8-2-1-3-9(6-8)16(24)25/h1-7,19H,(H2,18,20)(H,24,25)/f/h24H,18H2
InChI_3D	1S/C17H11N5O5S/c18-13-14(21-27-20-13)22-15(23)12(28-17(22)19)7-10-4-5-11(26-10)8-2-1-3-9(6-8)16(24)25/h1-7,19H,(H2,18,20)(H,24,25)/b12-7+,19-17-
AuxInfo	1/1/N:1,2,3,5,4,6,16,7,8,10,9,13,12,11,14,17,15,22,20,19,18,21,23,24,27,25,26,28/E:(24,25)/F:1,2,3,5,4,6,16,7,8,10,9,13,12,11,14,17,15,22,20,19,18,21,23,27,24,25,26,28/rA:39nCCCCCCCCCCCCCCCCCNNNNNOOOOOSHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;s11;;s13;;s10w13;s8;d11;d12;w15;s11s14s15;s12;d14;d17;s9s10;s18s19;s17;s13s15;s1;s2;s3;s4;s5;s6;s16;s20;s22;s22;s27;/rC:-6.1171,-4.7944,0;-5.1219,-4.8926,0;-6.5291,-3.8776,0;-3.0407,-5.0522,0;-2.0614,-4.8424,0;-4.9466,-3.1664,0;-4.5345,-4.0832,0;-5.946,-3.0589,0;-3.5398,-4.1857,0;-1.956,-3.8464,0;;1.0015,0,0;-1.0903,-2.3462,0;-.2796,-1.7607,0;-1.5905,-.8058,0;-1.09,-3.3462,0;-6.3559,-2.1467,0;-.3065,.9518,0;1.3133,.9518,0;-2.1771,.0041,0;-.5888,-.8082,0;1.5883,-.8097,0;.671,-2.0711,0;-5.7709,-1.3357,0;-2.8742,-3.4389,0;.5008,1.5426,0;-7.3508,-2.0457,0;-1.9014,-1.7609,0;-6.409,-5.2004,0;-4.9169,-5.3487,0;-7.0267,-3.8285,0;-3.2439,-5.509,0;-1.6897,-5.1768,0;-4.6529,-2.7617,0;-.657,-3.5961,0;-2.6744,-.0474,0;2.0856,-.7581,0;1.3844,-1.2663,0;-7.5557,-1.5896,0;
Duplicates	CHEMBL5197488_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197488_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197488_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197488_s0_p0.sdf