CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187753_p0_t0 (2529689)

Formula C₁₂H₁₀N₂O₃S

MW 262.28

InChIKey HFLXYSRIPKXGOQ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

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 2.53

logP 1.3694

PSA 85.22

MR 76.4217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.50328

PM7_Total_Energy_ev -3041.72788

PM7_Electronic_Energy_ev -18514.23212

PM7_Dipole_Debye 3.06293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.654

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 268.2

PM7_COSMO_Volue_cubic_ang 283.49

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 8.654

PM7_Energy_Gap_ev 7.284

PM7_Global_Hardness_ev 3.642

PM7_Global_Softness_ev 0.2745744096650192

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -0.9105

PM7_Electrophilicity_ev 3.4486743547501373

OPENEYE_Name (4~{Z})-4-(1,3-benzodioxol-5-ylmethylene)-2-methylsulfanyl-1~{H}-imidazol-5-one

SMILES c1cc2c(cc1C=C3C(=O)NC(=N3)SC)OCO2

Canonical_SMILES CSC1=N/C(=Cc2ccc3c(c2)OCO3)/C(=O)N1

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

InChI_3D 1S/C12H10N2O3S/c1-18-12-13-8(11(15)14-12)4-7-2-3-9-10(5-7)17-6-16-9/h2-5H,6H2,1H3,(H,13,14,15)/b8-4-

AuxInfo 1/1/N:12,1,2,10,3,11,4,7,5,6,8,9,13,14,15,16,17,18/F:m/rA:28nCCCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4w7;;;s7d9;s8s9;d8;s5s11;s6s11;s9s12;s1;s2;s3;s10;s11;s11;s12;s12;s12;s14;/rC:-.7745,-2.5361,0;-.3707,-3.4571,0;.8116,-1.8296,0;-.1833,-1.7223,0;.6301,-3.5564,0;1.222,-2.7416,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.1799,-4.0598,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;1.2222,-4.3709,0;2.1798,-3.0526,0;2.2646,1.2597,0;-1.2716,-2.4824,0;-.6646,-3.8617,0;1.1052,-1.4249,0;-1.086,-.7553,0;2.2839,-4.5489,0;2.6772,-4.0075,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;.4999,2.0426,0;

Duplicates CHEMBL5187753_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187753_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187753_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187753_p0_t0.sdf

Formula	C₁₂H₁₀N₂O₃S
MW	262.28
InChIKey	HFLXYSRIPKXGOQ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
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	2.53
logP	1.3694
PSA	85.22
MR	76.4217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.50328
PM7_Total_Energy_ev	-3041.72788
PM7_Electronic_Energy_ev	-18514.23212
PM7_Dipole_Debye	3.06293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.654
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	268.2
PM7_COSMO_Volue_cubic_ang	283.49
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	8.654
PM7_Energy_Gap_ev	7.284
PM7_Global_Hardness_ev	3.642
PM7_Global_Softness_ev	0.2745744096650192
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-0.9105
PM7_Electrophilicity_ev	3.4486743547501373
OPENEYE_Name	(4~{Z})-4-(1,3-benzodioxol-5-ylmethylene)-2-methylsulfanyl-1~{H}-imidazol-5-one
SMILES	c1cc2c(cc1C=C3C(=O)NC(=N3)SC)OCO2
Canonical_SMILES	CSC1=N/C(=Cc2ccc3c(c2)OCO3)/C(=O)N1
InChI	1/C12H10N2O3S/c1-18-12-13-8(11(15)14-12)4-7-2-3-9-10(5-7)17-6-16-9/h2-5H,6H2,1H3,(H,13,14,15)/f/h14H
InChI_3D	1S/C12H10N2O3S/c1-18-12-13-8(11(15)14-12)4-7-2-3-9-10(5-7)17-6-16-9/h2-5H,6H2,1H3,(H,13,14,15)/b8-4-
AuxInfo	1/1/N:12,1,2,10,3,11,4,7,5,6,8,9,13,14,15,16,17,18/F:m/rA:28nCCCCCCCCCCCCNNOOOSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4w7;;;s7d9;s8s9;d8;s5s11;s6s11;s9s12;s1;s2;s3;s10;s11;s11;s12;s12;s12;s14;/rC:-.7745,-2.5361,0;-.3707,-3.4571,0;.8116,-1.8296,0;-.1833,-1.7223,0;.6301,-3.5564,0;1.222,-2.7416,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.1799,-4.0598,0;2.4738,2.2375,0;1.0014,0,0;.5007,1.5426,0;-1.2577,1.2606,0;1.2222,-4.3709,0;2.1798,-3.0526,0;2.2646,1.2597,0;-1.2716,-2.4824,0;-.6646,-3.8617,0;1.1052,-1.4249,0;-1.086,-.7553,0;2.2839,-4.5489,0;2.6772,-4.0075,0;1.9848,2.3421,0;2.9627,2.1329,0;2.5784,2.7265,0;.4999,2.0426,0;
Duplicates	CHEMBL5187753_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187753_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187753_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187753_p0_t0.sdf