CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13284 (11018)

Formula C₁₀H₁₃NO₄S₂

MW 275.34

InChIKey FNQQBFNIYODEMB-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 3.2242

PSA 111.06

MR 63.1554

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.45924

PM7_Total_Energy_ev -3125.00204

PM7_Electronic_Energy_ev -19750.84345

PM7_Dipole_Debye 5.54853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.246

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 256.09

PM7_COSMO_Volue_cubic_ang 281.97

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 10.246

PM7_Energy_Gap_ev 9.488

PM7_Global_Hardness_ev 4.744

PM7_Global_Softness_ev 0.21079258010118043

PM7_Chemical_Potential_ev -5.502

PM7_Electronigativity_ev 5.502

PM7_Back_Donation_Energy_ev -1.186

PM7_Electrophilicity_ev 3.190556913996627

OPENEYE_Name 6-methyl-1,1-dioxo-3,4-dihydro-2~{H}-thiochromene-7-sulfonamide

SMILES c1c2c(cc(c1C)S(=O)(=O)N)S(=O)(=O)CCC2

Canonical_SMILES Cc1cc2CCCS(=O)(=O)c2cc1S(=O)(=O)N

InChI 1/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)/f/h11H2

InChI_3D 1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)

AuxInfo 1/1/N:10,8,7,9,1,2,4,3,6,5,11,12,13,14,15,16,17/E:(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:30nCCCCCCCCCCNOOOOSSHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;s7;s8;s4;;;;;;s5s9d12d13;s6s11d14d15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.5143,-.8772,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-2.1673,1.7492,0;-1.7365,2.5005,0;

Duplicates DB13284

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13284.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13284.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13284.sdf

Formula	C₁₀H₁₃NO₄S₂
MW	275.34
InChIKey	FNQQBFNIYODEMB-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	3.2242
PSA	111.06
MR	63.1554
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.45924
PM7_Total_Energy_ev	-3125.00204
PM7_Electronic_Energy_ev	-19750.84345
PM7_Dipole_Debye	5.54853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.246
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	256.09
PM7_COSMO_Volue_cubic_ang	281.97
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	10.246
PM7_Energy_Gap_ev	9.488
PM7_Global_Hardness_ev	4.744
PM7_Global_Softness_ev	0.21079258010118043
PM7_Chemical_Potential_ev	-5.502
PM7_Electronigativity_ev	5.502
PM7_Back_Donation_Energy_ev	-1.186
PM7_Electrophilicity_ev	3.190556913996627
OPENEYE_Name	6-methyl-1,1-dioxo-3,4-dihydro-2~{H}-thiochromene-7-sulfonamide
SMILES	c1c2c(cc(c1C)S(=O)(=O)N)S(=O)(=O)CCC2
Canonical_SMILES	Cc1cc2CCCS(=O)(=O)c2cc1S(=O)(=O)N
InChI	1/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)/f/h11H2
InChI_3D	1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)
AuxInfo	1/1/N:10,8,7,9,1,2,4,3,6,5,11,12,13,14,15,16,17/E:(12,13)(14,15)/F:m/E:m/CRV:16.6,17.6/rA:30nCCCCCCCCCCNOOOOSSHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;s7;s8;s4;;;;;;s5s9d12d13;s6s11d14d15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.5143,-.8772,0;-1.735,2.0005,0;1.9614,2.2761,0;3.2488,2.2763,0;-1.3649,.6356,0;-.3701,2.3706,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.6497,1.4728,0;3.9696,.9156,0;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-2.1673,1.7492,0;-1.7365,2.5005,0;
Duplicates	DB13284
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13284.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13284.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13284.sdf