CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190540 (104491)

Formula C₁₁H₁₆N₂O₃S

MW 256.32

InChIKey KGBTVIQRHXYTRQ-DXMPFREMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

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 1.17

logP 3.1727

PSA 97.64

MR 65.9101

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.86181

PM7_Total_Energy_ev -3002.94219

PM7_Electronic_Energy_ev -18788.35586

PM7_Dipole_Debye 6.0922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 276.03

PM7_COSMO_Volue_cubic_ang 299.99

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.852

PM7_Global_Hardness_ev 4.426

PM7_Global_Softness_ev 0.22593764121102575

PM7_Chemical_Potential_ev -4.946

PM7_Electronigativity_ev 4.946

PM7_Back_Donation_Energy_ev -1.1065

PM7_Electrophilicity_ev 2.7635467690917306

OPENEYE_Name 2,2-dimethyl-~{N}-(4-sulfamoylphenyl)propanamide

SMILES c1cc(ccc1NC(=O)C(C)(C)C)S(=O)(=O)N

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

InChI 1/C11H16N2O3S/c1-11(2,3)10(14)13-8-4-6-9(7-5-8)17(12,15)16/h4-7H,1-3H3,(H,13,14)(H2,12,15,16)/f/h13H,12H2

InChI_3D 1S/C11H16N2O3S/c1-11(2,3)10(14)13-8-4-6-9(7-5-8)17(12,15)16/h4-7H,1-3H3,(H,13,14)(H2,12,15,16)

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,6,7,11,12,13,14,15,16,17/E:(1,2,3)(4,5)(6,7)(15,16)/F:m/E:m/CRV:17.6/rA:33nCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7s8s9s10;;s5s7;d7;;;s6s12d15d16;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;1.866,-2.5,0;.866,-3.5,0;-.134,-2.5,0;.866,-2.5,0;0,4.0104,0;0,-1,0;1.7321,-1,0;-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;1.866,-2,0;1.866,-3,0;2.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;.866,-4,0;-.134,-3,0;-.134,-2,0;-.634,-2.5,0;-.433,4.2604,0;.433,4.2604,0;-.433,-1.25,0;

Duplicates ChEBI190540

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190540.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190540.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190540.sdf

Formula	C₁₁H₁₆N₂O₃S
MW	256.32
InChIKey	KGBTVIQRHXYTRQ-DXMPFREMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
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	1.17
logP	3.1727
PSA	97.64
MR	65.9101
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.86181
PM7_Total_Energy_ev	-3002.94219
PM7_Electronic_Energy_ev	-18788.35586
PM7_Dipole_Debye	6.0922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	276.03
PM7_COSMO_Volue_cubic_ang	299.99
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.852
PM7_Global_Hardness_ev	4.426
PM7_Global_Softness_ev	0.22593764121102575
PM7_Chemical_Potential_ev	-4.946
PM7_Electronigativity_ev	4.946
PM7_Back_Donation_Energy_ev	-1.1065
PM7_Electrophilicity_ev	2.7635467690917306
OPENEYE_Name	2,2-dimethyl-~{N}-(4-sulfamoylphenyl)propanamide
SMILES	c1cc(ccc1NC(=O)C(C)(C)C)S(=O)(=O)N
Canonical_SMILES	O=C(C(C)(C)C)Nc1ccc(cc1)S(=O)(=O)N
InChI	1/C11H16N2O3S/c1-11(2,3)10(14)13-8-4-6-9(7-5-8)17(12,15)16/h4-7H,1-3H3,(H,13,14)(H2,12,15,16)/f/h13H,12H2
InChI_3D	1S/C11H16N2O3S/c1-11(2,3)10(14)13-8-4-6-9(7-5-8)17(12,15)16/h4-7H,1-3H3,(H,13,14)(H2,12,15,16)
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,6,7,11,12,13,14,15,16,17/E:(1,2,3)(4,5)(6,7)(15,16)/F:m/E:m/CRV:17.6/rA:33nCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7s8s9s10;;s5s7;d7;;;s6s12d15d16;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;1.866,-2.5,0;.866,-3.5,0;-.134,-2.5,0;.866,-2.5,0;0,4.0104,0;0,-1,0;1.7321,-1,0;-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;1.866,-2,0;1.866,-3,0;2.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;.866,-4,0;-.134,-3,0;-.134,-2,0;-.634,-2.5,0;-.433,4.2604,0;.433,4.2604,0;-.433,-1.25,0;
Duplicates	ChEBI190540
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190540.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190540.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190540.sdf