CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195990_t1 (2538745)

Formula C₁₃H₁₂N₂O₃S₂

MW 308.37

InChIKey JOYJKGKIWPLITQ-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 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 4.1519

PSA 126.21

MR 79.0449

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.83044

PM7_Total_Energy_ev -3369.25826

PM7_Electronic_Energy_ev -20878.48336

PM7_Dipole_Debye 4.66035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 313.54

PM7_COSMO_Volue_cubic_ang 336.87

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -5.4145

PM7_Electronigativity_ev 5.4145

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 3.587031720298544

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

SMILES c1cc(cc(c1)S(=O)(=O)N)N=CCC(=O)c2cccs2

Canonical_SMILES O=C(c1cccs1)C/C=N/c1cccc(c1)S(=O)(=O)N

InChI 1/C13H12N2O3S2/c14-20(17,18)11-4-1-3-10(9-11)15-7-6-12(16)13-5-2-8-19-13/h1-5,7-9H,6H2,(H2,14,17,18)/f/h14H2

InChI_3D 1S/C13H12N2O3S2/c14-20(17,18)11-4-1-3-10(9-11)15-7-6-12(16)13-5-2-8-19-13/h1-5,7-9H,6H2,(H2,14,17,18)/b15-7+

AuxInfo 1/1/N:1,2,3,4,5,11,12,7,6,8,9,13,10,14,15,16,17,18,19,20/E:(17,18)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;;s11;s10s11;;s8w12;d13;;;s7s10;s9s14d17d18;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s14;s14;/rC:1.6142,6.5133,0;;1.4092,5.5345,0;2.5702,6.8239,0;1.0015,0,0;3.1064,5.1739,0;-.3065,.9518,0;2.1504,4.8632,0;3.3211,6.1558,0;1.3133,.9518,0;2.4741,2.2373,0;2.6834,3.2152,0;2.2648,1.2595,0;5.2232,6.774,0;1.9411,3.8854,0;3.007,.5893,0;3.9631,7.4159,0;4.5813,5.5139,0;.5008,1.5426,0;4.2722,6.4649,0;1.2421,6.8473,0;-.2944,-.4041,0;.9337,5.38,0;2.6727,7.3133,0;1.2949,-.4049,0;3.477,4.8383,0;-.7821,1.1061,0;2.963,2.1327,0;1.9851,2.342,0;3.1591,3.369,0;5.3272,7.263,0;5.5948,6.4394,0;

Duplicates CHEMBL5195990_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195990_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195990_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195990_t1.sdf

Formula	C₁₃H₁₂N₂O₃S₂
MW	308.37
InChIKey	JOYJKGKIWPLITQ-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	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	4.1519
PSA	126.21
MR	79.0449
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.83044
PM7_Total_Energy_ev	-3369.25826
PM7_Electronic_Energy_ev	-20878.48336
PM7_Dipole_Debye	4.66035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	313.54
PM7_COSMO_Volue_cubic_ang	336.87
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-5.4145
PM7_Electronigativity_ev	5.4145
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	3.587031720298544
OPENEYE_Name	3-[(~{E})-[3-oxo-3-(2-thienyl)propylidene]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)N=CCC(=O)c2cccs2
Canonical_SMILES	O=C(c1cccs1)C/C=N/c1cccc(c1)S(=O)(=O)N
InChI	1/C13H12N2O3S2/c14-20(17,18)11-4-1-3-10(9-11)15-7-6-12(16)13-5-2-8-19-13/h1-5,7-9H,6H2,(H2,14,17,18)/f/h14H2
InChI_3D	1S/C13H12N2O3S2/c14-20(17,18)11-4-1-3-10(9-11)15-7-6-12(16)13-5-2-8-19-13/h1-5,7-9H,6H2,(H2,14,17,18)/b15-7+
AuxInfo	1/1/N:1,2,3,4,5,11,12,7,6,8,9,13,10,14,15,16,17,18,19,20/E:(17,18)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;;s11;s10s11;;s8w12;d13;;;s7s10;s9s14d17d18;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s14;s14;/rC:1.6142,6.5133,0;;1.4092,5.5345,0;2.5702,6.8239,0;1.0015,0,0;3.1064,5.1739,0;-.3065,.9518,0;2.1504,4.8632,0;3.3211,6.1558,0;1.3133,.9518,0;2.4741,2.2373,0;2.6834,3.2152,0;2.2648,1.2595,0;5.2232,6.774,0;1.9411,3.8854,0;3.007,.5893,0;3.9631,7.4159,0;4.5813,5.5139,0;.5008,1.5426,0;4.2722,6.4649,0;1.2421,6.8473,0;-.2944,-.4041,0;.9337,5.38,0;2.6727,7.3133,0;1.2949,-.4049,0;3.477,4.8383,0;-.7821,1.1061,0;2.963,2.1327,0;1.9851,2.342,0;3.1591,3.369,0;5.3272,7.263,0;5.5948,6.4394,0;
Duplicates	CHEMBL5195990_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195990_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195990_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195990_t1.sdf