CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07476 (6925)

Formula C₁₃H₁₂N₂O₃S₂

MW 308.37

InChIKey MRLVIVXGUGNENL-NLMIROKBNA-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 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.7291

PSA 136.44

MR 78.9026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.06833

PM7_Total_Energy_ev -3370.47664

PM7_Electronic_Energy_ev -21608.01901

PM7_Dipole_Debye 5.31051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 302.52

PM7_COSMO_Volue_cubic_ang 332.54

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 3.410381158618995

OPENEYE_Name ~{N}-(4-sulfamoylphenyl)-2-sulfanyl-benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)N)S

Canonical_SMILES O=C(c1ccccc1S)Nc1ccc(cc1)S(=O)(=O)N

InChI 1/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)/f/h15H,14H2

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

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,10,12,9,11,13,14,15,16,17,18,19,20/E:(5,6)(7,8)(17,18)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;s10s13;d13;;;s11;s12s14d17d18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6055,4.4976,0;3.4686,2.9925,0;-.8675,1.5027,0;3.4775,4.9976,0;4.3406,3.4925,0;.8675,1.5027,0;2.6054,3.4976,0;0,2.0104,0;4.3495,4.4976,0;1.735,2.0001,0;6.0845,5.4925,0;1.7379,3.0001,0;2.5995,1.4976,0;4.7195,5.8626,0;5.7144,4.1276,0;0,3.0104,0;5.217,4.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1729,4.7483,0;3.4664,2.4925,0;-1.3012,1.7514,0;3.4775,5.4976,0;4.7721,3.24,0;6.0859,5.9925,0;6.5167,5.2412,0;1.3057,3.2514,0;-.433,3.2604,0;

Duplicates DB07476

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07476.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07476.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07476.sdf

Formula	C₁₃H₁₂N₂O₃S₂
MW	308.37
InChIKey	MRLVIVXGUGNENL-NLMIROKBNA-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	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.7291
PSA	136.44
MR	78.9026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.06833
PM7_Total_Energy_ev	-3370.47664
PM7_Electronic_Energy_ev	-21608.01901
PM7_Dipole_Debye	5.31051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	302.52
PM7_COSMO_Volue_cubic_ang	332.54
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	3.410381158618995
OPENEYE_Name	~{N}-(4-sulfamoylphenyl)-2-sulfanyl-benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)N)S
Canonical_SMILES	O=C(c1ccccc1S)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)/f/h15H,14H2
InChI_3D	1S/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,10,12,9,11,13,14,15,16,17,18,19,20/E:(5,6)(7,8)(17,18)/F:m/E:m/CRV:20.6/rA:32nCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;s10s13;d13;;;s11;s12s14d17d18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6055,4.4976,0;3.4686,2.9925,0;-.8675,1.5027,0;3.4775,4.9976,0;4.3406,3.4925,0;.8675,1.5027,0;2.6054,3.4976,0;0,2.0104,0;4.3495,4.4976,0;1.735,2.0001,0;6.0845,5.4925,0;1.7379,3.0001,0;2.5995,1.4976,0;4.7195,5.8626,0;5.7144,4.1276,0;0,3.0104,0;5.217,4.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1729,4.7483,0;3.4664,2.4925,0;-1.3012,1.7514,0;3.4775,5.4976,0;4.7721,3.24,0;6.0859,5.9925,0;6.5167,5.2412,0;1.3057,3.2514,0;-.433,3.2604,0;
Duplicates	DB07476
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07476.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07476.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07476.sdf