CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101371_p0 (1451)

Formula C₁₃H₁₃N₃O₃S₂

MW 323.38

InChIKey ZJNVFBLZPCRQOR-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 3.9985

PSA 134.84

MR 79.9421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.67763

PM7_Total_Energy_ev -3567.40153

PM7_Electronic_Energy_ev -22826.97889

PM7_Dipole_Debye 3.08749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -0.795

PM7_COSMO_Area_square_ang 327.96

PM7_COSMO_Volue_cubic_ang 347.8

PM7_Electron_Affinity_ev 0.795

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 2.9386830632482766

OPENEYE_Name 5-[(2-pyridylmethylamino)methyl]thieno[2,3-b]furan-2-sulfonamide

SMILES c1ccnc(c1)CNCc2cc3cc(oc3s2)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1cc2c(o1)sc(c2)CNCc1ccccn1

InChI 1/C13H13N3O3S2/c14-21(17,18)12-6-9-5-11(20-13(9)19-12)8-15-7-10-3-1-2-4-16-10/h1-6,15H,7-8H2,(H2,14,17,18)/f/h14H2

InChI_3D 1S/C13H13N3O3S2/c14-21(17,18)12-6-9-5-11(20-13(9)19-12)8-15-7-10-3-1-2-4-16-10/h1-6,15H,7-8H2,(H2,14,17,18)

AuxInfo 1/1/N:1,2,3,6,4,5,12,13,7,8,9,11,10,15,16,14,17,18,19,20,21/E:(17,18)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHH/rB:d1;s1;;;s2;s4s5;d3;d4;d7;d5;s8;s9;d6s8;;s12s13;;;s10s11;s9s10;s11s15d17d18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;4.4338,.4919,0;6.0836,-.4653,0;-.8675,1.5027,0;5.4168,.2801,0;.8675,1.5027,0;4.3316,1.4925,0;5.9199,1.1445,0;6.9986,-.0617,0;1.735,2.0001,0;3.467,1.995,0;0,2.0104,0;8.7272,-1.0676,0;2.6025,2.4976,0;7.36,-1.429,0;8.3659,.2997,0;6.8974,.9333,0;5.2514,1.8987,0;7.8629,-.5647,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.0613,.1584,0;5.978,-.954,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;3.7183,2.4273,0;3.2158,1.5628,0;8.7255,-1.5676,0;9.1611,-.8191,0;2.604,2.9976,0;

Duplicates CHEMBL101371_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101371_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101371_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101371_p0.sdf

Formula	C₁₃H₁₃N₃O₃S₂
MW	323.38
InChIKey	ZJNVFBLZPCRQOR-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	3.9985
PSA	134.84
MR	79.9421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.67763
PM7_Total_Energy_ev	-3567.40153
PM7_Electronic_Energy_ev	-22826.97889
PM7_Dipole_Debye	3.08749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-0.795
PM7_COSMO_Area_square_ang	327.96
PM7_COSMO_Volue_cubic_ang	347.8
PM7_Electron_Affinity_ev	0.795
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	2.9386830632482766
OPENEYE_Name	5-[(2-pyridylmethylamino)methyl]thieno[2,3-b]furan-2-sulfonamide
SMILES	c1ccnc(c1)CNCc2cc3cc(oc3s2)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1cc2c(o1)sc(c2)CNCc1ccccn1
InChI	1/C13H13N3O3S2/c14-21(17,18)12-6-9-5-11(20-13(9)19-12)8-15-7-10-3-1-2-4-16-10/h1-6,15H,7-8H2,(H2,14,17,18)/f/h14H2
InChI_3D	1S/C13H13N3O3S2/c14-21(17,18)12-6-9-5-11(20-13(9)19-12)8-15-7-10-3-1-2-4-16-10/h1-6,15H,7-8H2,(H2,14,17,18)
AuxInfo	1/1/N:1,2,3,6,4,5,12,13,7,8,9,11,10,15,16,14,17,18,19,20,21/E:(17,18)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHH/rB:d1;s1;;;s2;s4s5;d3;d4;d7;d5;s8;s9;d6s8;;s12s13;;;s10s11;s9s10;s11s15d17d18;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s15;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;4.4338,.4919,0;6.0836,-.4653,0;-.8675,1.5027,0;5.4168,.2801,0;.8675,1.5027,0;4.3316,1.4925,0;5.9199,1.1445,0;6.9986,-.0617,0;1.735,2.0001,0;3.467,1.995,0;0,2.0104,0;8.7272,-1.0676,0;2.6025,2.4976,0;7.36,-1.429,0;8.3659,.2997,0;6.8974,.9333,0;5.2514,1.8987,0;7.8629,-.5647,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.0613,.1584,0;5.978,-.954,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;3.7183,2.4273,0;3.2158,1.5628,0;8.7255,-1.5676,0;9.1611,-.8191,0;2.604,2.9976,0;
Duplicates	CHEMBL101371_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101371_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101371_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101371_p0.sdf