CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187753_p0_t1 (2529690)

Formula C₁₂H₁₁N₂O₃S

MW 263.29

InChIKey KZLWUJFTQLKOPO-DUAYNZCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 0.7434

PSA 97.04

MR 77.3607

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.0387

PM7_Total_Energy_ev -3047.91165

PM7_Electronic_Energy_ev -18921.52596

PM7_Dipole_Debye 11.10197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.509

PM7_LUMO_Energy_ev -6.753

PM7_COSMO_Area_square_ang 270.09

PM7_COSMO_Volue_cubic_ang 288.98

PM7_Electron_Affinity_ev 6.753

PM7_Ionization_Energy_ev 11.509

PM7_Energy_Gap_ev 4.756

PM7_Global_Hardness_ev 2.378

PM7_Global_Softness_ev 0.42052144659377627

PM7_Chemical_Potential_ev -9.131

PM7_Electronigativity_ev 9.131

PM7_Back_Donation_Energy_ev -0.5945

PM7_Electrophilicity_ev 17.5305216568545

OPENEYE_Name 5-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-imidazol-3-ium-4-one

SMILES c1cc2c(cc1CC3=NC(=[NH+]C3=O)SC)OCO2

Canonical_SMILES CSC1=[NH]C(=O)C(=N1)Cc1ccc2c(c1)OCO2

InChI 1/C12H10N2O3S/c1-18-12-13-8(11(15)14-12)4-7-2-3-9-10(5-7)17-6-16-9/h2-3,5H,4,6H2,1H3/p+1/fC12H11N2O3S/h14H/q+1

InChI_3D 1S/C12H11N2O3S/c1-18-12-13-8(11(15)14-12)4-7-2-3-9-10(5-7)17-6-16-9/h2-3,5,14H,4,6H2,1H3

AuxInfo 1/1/N:11,1,2,12,3,10,4,7,5,6,8,9,13,14,15,16,17,18/F:m/rA:29nCCCCCCCCCCCCNN+OOOSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;;s4s7;d7s9;s8d9;d8;s5s10;s6s10;s9s11;s1;s2;s3;s10;s10;s11;s11;s11;s12;s12;s14;/rC:-.7711,-2.5364,0;-1.3597,-3.3519,0;-2.1729,-1.5119,0;-1.1777,-1.6165,0;-2.359,-3.2382,0;-2.7661,-2.317,0;;-.3065,.9519,0;1.3131,.9519,0;-3.9801,-3.4041,0;2.4738,2.2375,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-3.1093,-3.9098,0;-3.768,-2.4195,0;2.2646,1.2597,0;-.2739,-2.5886,0;-1.1576,-3.8092,0;-2.3748,-1.0545,0;-4.1846,-3.8603,0;-4.4552,-3.2483,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;-.993,-.5138,0;-.1847,-1.1027,0;.4999,2.0426,0;

Duplicates CHEMBL5187753_p0_t1;CHEMBL5187753_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187753_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187753_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187753_p0_t1.sdf

Formula	C₁₂H₁₁N₂O₃S
MW	263.29
InChIKey	KZLWUJFTQLKOPO-DUAYNZCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	0.7434
PSA	97.04
MR	77.3607
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.0387
PM7_Total_Energy_ev	-3047.91165
PM7_Electronic_Energy_ev	-18921.52596
PM7_Dipole_Debye	11.10197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.509
PM7_LUMO_Energy_ev	-6.753
PM7_COSMO_Area_square_ang	270.09
PM7_COSMO_Volue_cubic_ang	288.98
PM7_Electron_Affinity_ev	6.753
PM7_Ionization_Energy_ev	11.509
PM7_Energy_Gap_ev	4.756
PM7_Global_Hardness_ev	2.378
PM7_Global_Softness_ev	0.42052144659377627
PM7_Chemical_Potential_ev	-9.131
PM7_Electronigativity_ev	9.131
PM7_Back_Donation_Energy_ev	-0.5945
PM7_Electrophilicity_ev	17.5305216568545
OPENEYE_Name	5-(1,3-benzodioxol-5-ylmethyl)-2-methylsulfanyl-imidazol-3-ium-4-one
SMILES	c1cc2c(cc1CC3=NC(=[NH+]C3=O)SC)OCO2
Canonical_SMILES	CSC1=[NH]C(=O)C(=N1)Cc1ccc2c(c1)OCO2
InChI	1/C12H10N2O3S/c1-18-12-13-8(11(15)14-12)4-7-2-3-9-10(5-7)17-6-16-9/h2-3,5H,4,6H2,1H3/p+1/fC12H11N2O3S/h14H/q+1
InChI_3D	1S/C12H11N2O3S/c1-18-12-13-8(11(15)14-12)4-7-2-3-9-10(5-7)17-6-16-9/h2-3,5,14H,4,6H2,1H3
AuxInfo	1/1/N:11,1,2,12,3,10,4,7,5,6,8,9,13,14,15,16,17,18/F:m/rA:29nCCCCCCCCCCCCNN+OOOSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;;;s4s7;d7s9;s8d9;d8;s5s10;s6s10;s9s11;s1;s2;s3;s10;s10;s11;s11;s11;s12;s12;s14;/rC:-.7711,-2.5364,0;-1.3597,-3.3519,0;-2.1729,-1.5119,0;-1.1777,-1.6165,0;-2.359,-3.2382,0;-2.7661,-2.317,0;;-.3065,.9519,0;1.3131,.9519,0;-3.9801,-3.4041,0;2.4738,2.2375,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;-3.1093,-3.9098,0;-3.768,-2.4195,0;2.2646,1.2597,0;-.2739,-2.5886,0;-1.1576,-3.8092,0;-2.3748,-1.0545,0;-4.1846,-3.8603,0;-4.4552,-3.2483,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;-.993,-.5138,0;-.1847,-1.1027,0;.4999,2.0426,0;
Duplicates	CHEMBL5187753_p0_t1;CHEMBL5187753_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187753_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187753_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187753_p0_t1.sdf