CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08673 (8300)

Formula C₁₂H₁₅N₃O₂S₂

MW 297.39

InChIKey LPQUJAANWFHCJV-QZINJFTLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 4.5116

PSA 121.7

MR 77.2321

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.82571

PM7_Total_Energy_ev -3178.8462

PM7_Electronic_Energy_ev -20409.65672

PM7_Dipole_Debye 5.77917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.656

PM7_LUMO_Energy_ev -1.038

PM7_COSMO_Area_square_ang 306.38

PM7_COSMO_Volue_cubic_ang 329.82

PM7_Electron_Affinity_ev 1.038

PM7_Ionization_Energy_ev 8.656

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 3.0839339721711734

OPENEYE_Name 4-[(5-isopropylthiazol-2-yl)amino]benzenesulfonamide

SMILES c1cc(ccc1Nc2ncc(s2)C(C)C)S(=O)(=O)N

Canonical_SMILES CC(c1cnc(s1)Nc1ccc(cc1)S(=O)(=O)N)C

InChI 1/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17)/f/h15H,13H2

InChI_3D 1S/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17)

AuxInfo 1/1/N:10,11,1,2,3,4,5,12,6,7,8,9,14,13,15,16,17,18,19/E:(1,2)(3,4)(5,6)(16,17)/F:m/E:m/CRV:19.6/rA:34nCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;s8s10s11;s5d9;;s6s9;;;s8s9;s7s14d16d17;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s14;s14;s15;/rC:3.9574,.9001,0;2.7948,-.3878,0;4.7035,.2265,0;3.5409,-1.0614,0;;3.0068,.5895,0;4.4991,-.7577,0;-.3065,.9519,0;1.3131,.9519,0;-2.2797,.5409,0;-1.6624,2.4432,0;-1.9711,1.492,0;1.0014,0,0;5.9836,-2.0979,0;2.2646,1.2597,0;5.9114,-.6855,0;4.5712,-2.17,0;.5007,1.5426,0;5.2413,-1.4278,0;4.0613,1.3891,0;2.3188,-.5409,0;5.1788,.3817,0;3.4348,-1.55,0;-.2944,-.4041,0;-2.7553,.6952,0;-1.8041,.3865,0;-2.434,.0653,0;-2.138,2.5975,0;-1.1868,2.2889,0;-1.5081,2.9188,0;-2.4466,1.6464,0;6.4593,-1.944,0;5.879,-2.5868,0;2.3692,1.7486,0;

Duplicates DB08673

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08673.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08673.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08673.sdf

Formula	C₁₂H₁₅N₃O₂S₂
MW	297.39
InChIKey	LPQUJAANWFHCJV-QZINJFTLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	4.5116
PSA	121.7
MR	77.2321
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.82571
PM7_Total_Energy_ev	-3178.8462
PM7_Electronic_Energy_ev	-20409.65672
PM7_Dipole_Debye	5.77917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.656
PM7_LUMO_Energy_ev	-1.038
PM7_COSMO_Area_square_ang	306.38
PM7_COSMO_Volue_cubic_ang	329.82
PM7_Electron_Affinity_ev	1.038
PM7_Ionization_Energy_ev	8.656
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	3.0839339721711734
OPENEYE_Name	4-[(5-isopropylthiazol-2-yl)amino]benzenesulfonamide
SMILES	c1cc(ccc1Nc2ncc(s2)C(C)C)S(=O)(=O)N
Canonical_SMILES	CC(c1cnc(s1)Nc1ccc(cc1)S(=O)(=O)N)C
InChI	1/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17)/f/h15H,13H2
InChI_3D	1S/C12H15N3O2S2/c1-8(2)11-7-14-12(18-11)15-9-3-5-10(6-4-9)19(13,16)17/h3-8H,1-2H3,(H,14,15)(H2,13,16,17)
AuxInfo	1/1/N:10,11,1,2,3,4,5,12,6,7,8,9,14,13,15,16,17,18,19/E:(1,2)(3,4)(5,6)(16,17)/F:m/E:m/CRV:19.6/rA:34nCCCCCCCCCCCCNNNOOSSHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;s8s10s11;s5d9;;s6s9;;;s8s9;s7s14d16d17;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s14;s14;s15;/rC:3.9574,.9001,0;2.7948,-.3878,0;4.7035,.2265,0;3.5409,-1.0614,0;;3.0068,.5895,0;4.4991,-.7577,0;-.3065,.9519,0;1.3131,.9519,0;-2.2797,.5409,0;-1.6624,2.4432,0;-1.9711,1.492,0;1.0014,0,0;5.9836,-2.0979,0;2.2646,1.2597,0;5.9114,-.6855,0;4.5712,-2.17,0;.5007,1.5426,0;5.2413,-1.4278,0;4.0613,1.3891,0;2.3188,-.5409,0;5.1788,.3817,0;3.4348,-1.55,0;-.2944,-.4041,0;-2.7553,.6952,0;-1.8041,.3865,0;-2.434,.0653,0;-2.138,2.5975,0;-1.1868,2.2889,0;-1.5081,2.9188,0;-2.4466,1.6464,0;6.4593,-1.944,0;5.879,-2.5868,0;2.3692,1.7486,0;
Duplicates	DB08673
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08673.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08673.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08673.sdf