CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196961_t1 (2539807)

Formula C₁₃H₁₂N₂O₄S

MW 292.31

InChIKey BQBYFYLLLQCOGO-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 3.6834

PSA 111.11

MR 73.4339

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.77093

PM7_Total_Energy_ev -3487.17017

PM7_Electronic_Energy_ev -21142.02334

PM7_Dipole_Debye 7.08979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.736

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 305.11

PM7_COSMO_Volue_cubic_ang 324.08

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 9.736

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -5.366

PM7_Electronigativity_ev 5.366

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 3.2945029748283754

OPENEYE_Name 4-[(~{E})-[3-(2-furyl)-3-oxo-propylidene]amino]benzenesulfonamide

SMILES c1cc(oc1)C(=O)CC=Nc2ccc(cc2)S(=O)(=O)N

Canonical_SMILES O=C(c1ccco1)C/C=N/c1ccc(cc1)S(=O)(=O)N

InChI 1/C13H12N2O4S/c14-20(17,18)11-5-3-10(4-6-11)15-8-7-12(16)13-2-1-9-19-13/h1-6,8-9H,7H2,(H2,14,17,18)/f/h14H2

InChI_3D 1S/C13H12N2O4S/c14-20(17,18)11-5-3-10(4-6-11)15-8-7-12(16)13-2-1-9-19-13/h1-6,8-9H,7H2,(H2,14,17,18)/b15-8+

AuxInfo 1/1/N:1,6,2,3,4,5,11,12,7,8,9,13,10,14,15,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;s11;s10s11;;s8w12;d13;;;s7s10;s9s14d17d18;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s14;s14;/rC:;1.4063,5.5313,0;3.1028,5.1682,0;1.6166,6.5142,0;3.3132,6.1511,0;1.0015,0,0;-.3065,.9518,0;2.1504,4.8632,0;2.5712,6.8291,0;1.3133,.9518,0;2.4741,2.2373,0;2.6834,3.2152,0;2.2648,1.2595,0;2.9897,8.7848,0;1.9411,3.8854,0;3.007,.5893,0;1.8026,8.0162,0;3.7583,7.5977,0;.5008,1.5426,0;2.7805,7.807,0;-.2944,-.4041,0;.9307,5.3767,0;3.4735,4.8325,0;1.2445,6.8482,0;3.7894,6.3035,0;1.2949,-.4049,0;-.7821,1.1061,0;2.963,2.1327,0;1.9851,2.342,0;3.1591,3.369,0;2.6186,9.1199,0;3.4655,8.9387,0;

Duplicates CHEMBL5196961_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196961_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196961_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196961_t1.sdf

Formula	C₁₃H₁₂N₂O₄S
MW	292.31
InChIKey	BQBYFYLLLQCOGO-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	3.6834
PSA	111.11
MR	73.4339
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.77093
PM7_Total_Energy_ev	-3487.17017
PM7_Electronic_Energy_ev	-21142.02334
PM7_Dipole_Debye	7.08979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.736
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	305.11
PM7_COSMO_Volue_cubic_ang	324.08
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	9.736
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-5.366
PM7_Electronigativity_ev	5.366
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	3.2945029748283754
OPENEYE_Name	4-[(~{E})-[3-(2-furyl)-3-oxo-propylidene]amino]benzenesulfonamide
SMILES	c1cc(oc1)C(=O)CC=Nc2ccc(cc2)S(=O)(=O)N
Canonical_SMILES	O=C(c1ccco1)C/C=N/c1ccc(cc1)S(=O)(=O)N
InChI	1/C13H12N2O4S/c14-20(17,18)11-5-3-10(4-6-11)15-8-7-12(16)13-2-1-9-19-13/h1-6,8-9H,7H2,(H2,14,17,18)/f/h14H2
InChI_3D	1S/C13H12N2O4S/c14-20(17,18)11-5-3-10(4-6-11)15-8-7-12(16)13-2-1-9-19-13/h1-6,8-9H,7H2,(H2,14,17,18)/b15-8+
AuxInfo	1/1/N:1,6,2,3,4,5,11,12,7,8,9,13,10,14,15,16,17,18,19,20/E:(3,4)(5,6)(17,18)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;s11;s10s11;;s8w12;d13;;;s7s10;s9s14d17d18;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s14;s14;/rC:;1.4063,5.5313,0;3.1028,5.1682,0;1.6166,6.5142,0;3.3132,6.1511,0;1.0015,0,0;-.3065,.9518,0;2.1504,4.8632,0;2.5712,6.8291,0;1.3133,.9518,0;2.4741,2.2373,0;2.6834,3.2152,0;2.2648,1.2595,0;2.9897,8.7848,0;1.9411,3.8854,0;3.007,.5893,0;1.8026,8.0162,0;3.7583,7.5977,0;.5008,1.5426,0;2.7805,7.807,0;-.2944,-.4041,0;.9307,5.3767,0;3.4735,4.8325,0;1.2445,6.8482,0;3.7894,6.3035,0;1.2949,-.4049,0;-.7821,1.1061,0;2.963,2.1327,0;1.9851,2.342,0;3.1591,3.369,0;2.6186,9.1199,0;3.4655,8.9387,0;
Duplicates	CHEMBL5196961_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196961_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196961_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196961_t1.sdf