CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17299 (13423)

Formula C₇H₉NO₂S

MW 171.21

InChIKey LMYRWZFENFIFIT-FSHFIPFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 2.4235

PSA 68.54

MR 42.4024

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.25727

PM7_Total_Energy_ev -1934.85737

PM7_Electronic_Energy_ev -9601.72175

PM7_Dipole_Debye 4.20736

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.041

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 189.28

PM7_COSMO_Volue_cubic_ang 190.98

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 10.041

PM7_Energy_Gap_ev 9.629

PM7_Global_Hardness_ev 4.8145

PM7_Global_Softness_ev 0.2077058884619379

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -1.203625

PM7_Electrophilicity_ev 2.8368784141655414

OPENEYE_Name 4-methylbenzenesulfonamide

SMILES c1cc(ccc1C)S(=O)(=O)N

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N

InChI 1/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)/f/h8H2

InChI_3D 1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,9,10,11/E:(2,3)(4,5)(9,10)/F:m/E:m/CRV:11.6/rA:20nCCCCCCCNOOSHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6s8d9d10;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates DB17299

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17299.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17299.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17299.sdf

Formula	C₇H₉NO₂S
MW	171.21
InChIKey	LMYRWZFENFIFIT-FSHFIPFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	2.4235
PSA	68.54
MR	42.4024
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.25727
PM7_Total_Energy_ev	-1934.85737
PM7_Electronic_Energy_ev	-9601.72175
PM7_Dipole_Debye	4.20736
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.041
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	189.28
PM7_COSMO_Volue_cubic_ang	190.98
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	10.041
PM7_Energy_Gap_ev	9.629
PM7_Global_Hardness_ev	4.8145
PM7_Global_Softness_ev	0.2077058884619379
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-1.203625
PM7_Electrophilicity_ev	2.8368784141655414
OPENEYE_Name	4-methylbenzenesulfonamide
SMILES	c1cc(ccc1C)S(=O)(=O)N
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N
InChI	1/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)/f/h8H2
InChI_3D	1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,9,10,11/E:(2,3)(4,5)(9,10)/F:m/E:m/CRV:11.6/rA:20nCCCCCCCNOOSHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6s8d9d10;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	DB17299
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17299.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17299.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17299.sdf