CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08124_t1 (7676)

Formula C₂₀H₁₅N₃O₄S

MW 393.42

InChIKey ZUZDKICRQXWQSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 4.7883

PSA 116.93

MR 106.297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.9028

PM7_Total_Energy_ev -4573.32339

PM7_Electronic_Energy_ev -33782.24775

PM7_Dipole_Debye 9.14126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 386.56

PM7_COSMO_Volue_cubic_ang 423.61

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 7.946

PM7_Global_Hardness_ev 3.973

PM7_Global_Softness_ev 0.2516989680342311

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -0.99325

PM7_Electrophilicity_ev 3.160095771457337

OPENEYE_Name 3-[(~{E})-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)iminomethyl]-5-oxazol-5-yl-1~{H}-indol-2-ol

SMILES c1cc2c(cc1c3cnco3)c(c([nH]2)O)C=Nc4ccc5c(c4)CS(=O)(=O)C5

Canonical_SMILES Oc1[nH]c2c(c1/C=N/c1ccc3c(c1)CS(=O)(=O)C3)cc(cc2)c1cnco1

InChI 1/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,23-24H,9-10H2

InChI_3D 1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,23-24H,9-10H2/b22-7+

AuxInfo 1/0/N:2,1,4,3,6,5,18,7,19,20,8,9,11,12,14,10,16,13,15,17,21,23,22,24,25,26,27,28/E:(25,26)/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s5;s2;s6d11;s3d10;s4d6;d7s9;s10;d16;s16;s11;s12;s7d8;s13s17;s14w18;s17;;;s8s15;s19s20d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s20;s20;s22;s24;/rC:0,1.0058,0;5.5883,-3.5882,0;.868,1.5138,0;5.2734,-2.6331,0;.868,-.4978,0;3.6213,-3.1671,0;-1.7782,-.093,0;-1.9477,-1.706,0;;1.736,-.0012,0;4.91,-4.3307,0;3.9252,-4.1199,0;1.736,1.0058,0;4.2899,-2.4226,0;-.8653,-.5013,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;5.0136,-5.3324,0;3.4203,-4.9913,0;-2.4475,-.8379,0;2.6938,1.3169,0;3.9809,-1.4715,0;4.2858,.5024,0;4.5919,-6.6074,0;3.2833,-6.3274,0;-.9654,-1.4965,0;4.0931,-5.7407,0;-.4337,1.2545,0;6.0773,-3.6929,0;.868,2.0138,0;5.6074,-2.2611,0;.8677,-.9978,0;3.1324,-3.0622,0;-1.882,.3961,0;-2.1512,-2.1627,0;2.6682,-1.6351,0;5.5028,-5.2292,0;5.1674,-5.8081,0;3.0852,-5.3624,0;3.0162,-4.6968,0;2.8483,1.7924,0;4.5358,.9354,0;

Duplicates DB08124_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08124_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08124_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08124_t1.sdf

Formula	C₂₀H₁₅N₃O₄S
MW	393.42
InChIKey	ZUZDKICRQXWQSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	4.7883
PSA	116.93
MR	106.297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.9028
PM7_Total_Energy_ev	-4573.32339
PM7_Electronic_Energy_ev	-33782.24775
PM7_Dipole_Debye	9.14126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	386.56
PM7_COSMO_Volue_cubic_ang	423.61
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	7.946
PM7_Global_Hardness_ev	3.973
PM7_Global_Softness_ev	0.2516989680342311
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-0.99325
PM7_Electrophilicity_ev	3.160095771457337
OPENEYE_Name	3-[(~{E})-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)iminomethyl]-5-oxazol-5-yl-1~{H}-indol-2-ol
SMILES	c1cc2c(cc1c3cnco3)c(c([nH]2)O)C=Nc4ccc5c(c4)CS(=O)(=O)C5
Canonical_SMILES	Oc1[nH]c2c(c1/C=N/c1ccc3c(c1)CS(=O)(=O)C3)cc(cc2)c1cnco1
InChI	1/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,23-24H,9-10H2
InChI_3D	1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,23-24H,9-10H2/b22-7+
AuxInfo	1/0/N:2,1,4,3,6,5,18,7,19,20,8,9,11,12,14,10,16,13,15,17,21,23,22,24,25,26,27,28/E:(25,26)/CRV:28.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s5;s2;s6d11;s3d10;s4d6;d7s9;s10;d16;s16;s11;s12;s7d8;s13s17;s14w18;s17;;;s8s15;s19s20d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s19;s20;s20;s22;s24;/rC:0,1.0058,0;5.5883,-3.5882,0;.868,1.5138,0;5.2734,-2.6331,0;.868,-.4978,0;3.6213,-3.1671,0;-1.7782,-.093,0;-1.9477,-1.706,0;;1.736,-.0012,0;4.91,-4.3307,0;3.9252,-4.1199,0;1.736,1.0058,0;4.2899,-2.4226,0;-.8653,-.5013,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;5.0136,-5.3324,0;3.4203,-4.9913,0;-2.4475,-.8379,0;2.6938,1.3169,0;3.9809,-1.4715,0;4.2858,.5024,0;4.5919,-6.6074,0;3.2833,-6.3274,0;-.9654,-1.4965,0;4.0931,-5.7407,0;-.4337,1.2545,0;6.0773,-3.6929,0;.868,2.0138,0;5.6074,-2.2611,0;.8677,-.9978,0;3.1324,-3.0622,0;-1.882,.3961,0;-2.1512,-2.1627,0;2.6682,-1.6351,0;5.5028,-5.2292,0;5.1674,-5.8081,0;3.0852,-5.3624,0;3.0162,-4.6968,0;2.8483,1.7924,0;4.5358,.9354,0;
Duplicates	DB08124_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08124_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08124_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08124_t1.sdf