CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15975 (12692)

Formula C₉H₁₀N₄O₃S₂

MW 286.32

InChIKey IZOYMGQQVNAMHS-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 2.6647

PSA 143.82

MR 67.9191

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.17329

PM7_Total_Energy_ev -3223.1232

PM7_Electronic_Energy_ev -20072.39954

PM7_Dipole_Debye 6.24316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 273.55

PM7_COSMO_Volue_cubic_ang 294.76

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.7455

PM7_Electronigativity_ev 4.7455

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 2.9136719174537458

OPENEYE_Name 4-amino-~{N}-(4-methoxy-1,2,5-thiadiazol-3-yl)benzenesulfonamide

SMILES c1cc(ccc1N)S(=O)(=O)Nc2c(nsn2)OC

Canonical_SMILES COc1nsnc1NS(=O)(=O)c1ccc(cc1)N

InChI 1/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)/f/h13H

InChI_3D 1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)

AuxInfo 1/1/N:9,1,2,3,4,5,6,7,8,12,10,11,13,14,15,16,17,18/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:18.6/rA:28nCCCCCCCCCNNNNOOOSSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;d7;d8;s5;s7;;;s8s9;s10s11;s6s13d14d15;s1;s2;s3;s4;s9;s9;s9;s12;s12;s13;/rC:-4.1738,-1.2991,0;-3.9902,.4262,0;-3.1743,-1.4055,0;-2.9907,.3198,0;-4.5767,-.3838,0;-2.5776,-.5966,0;;1.0015,0,0;1.1805,-1.7228,0;-.3065,.9518,0;1.3133,.9518,0;-5.5711,-.278,0;-.5888,-.8082,0;-1.4774,.292,0;-1.6891,-1.6968,0;1.5883,-.8097,0;.5008,1.5426,0;-1.5832,-.7024,0;-4.4688,-1.7028,0;-4.1936,.8829,0;-2.9729,-1.8631,0;-2.6974,.7248,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;-5.7739,.1791,0;-5.8655,-.6821,0;-.3861,-1.2653,0;

Duplicates DB15975

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15975.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15975.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15975.sdf

Formula	C₉H₁₀N₄O₃S₂
MW	286.32
InChIKey	IZOYMGQQVNAMHS-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	2.6647
PSA	143.82
MR	67.9191
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.17329
PM7_Total_Energy_ev	-3223.1232
PM7_Electronic_Energy_ev	-20072.39954
PM7_Dipole_Debye	6.24316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	273.55
PM7_COSMO_Volue_cubic_ang	294.76
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.7455
PM7_Electronigativity_ev	4.7455
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	2.9136719174537458
OPENEYE_Name	4-amino-~{N}-(4-methoxy-1,2,5-thiadiazol-3-yl)benzenesulfonamide
SMILES	c1cc(ccc1N)S(=O)(=O)Nc2c(nsn2)OC
Canonical_SMILES	COc1nsnc1NS(=O)(=O)c1ccc(cc1)N
InChI	1/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)/f/h13H
InChI_3D	1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)
AuxInfo	1/1/N:9,1,2,3,4,5,6,7,8,12,10,11,13,14,15,16,17,18/E:(2,3)(4,5)(14,15)/F:m/E:m/CRV:18.6/rA:28nCCCCCCCCCNNNNOOOSSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;d7;d8;s5;s7;;;s8s9;s10s11;s6s13d14d15;s1;s2;s3;s4;s9;s9;s9;s12;s12;s13;/rC:-4.1738,-1.2991,0;-3.9902,.4262,0;-3.1743,-1.4055,0;-2.9907,.3198,0;-4.5767,-.3838,0;-2.5776,-.5966,0;;1.0015,0,0;1.1805,-1.7228,0;-.3065,.9518,0;1.3133,.9518,0;-5.5711,-.278,0;-.5888,-.8082,0;-1.4774,.292,0;-1.6891,-1.6968,0;1.5883,-.8097,0;.5008,1.5426,0;-1.5832,-.7024,0;-4.4688,-1.7028,0;-4.1936,.8829,0;-2.9729,-1.8631,0;-2.6974,.7248,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;-5.7739,.1791,0;-5.8655,-.6821,0;-.3861,-1.2653,0;
Duplicates	DB15975
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15975.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15975.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15975.sdf