CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109853_s0 (10619)

Formula C₁₂H₂₅NO₃S

MW 263.39

InChIKey GKNBLKDDQLNAIV-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.5201

PSA 85.61

MR 71.6694

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.97369

PM7_Total_Energy_ev -3061.89578

PM7_Electronic_Energy_ev -20827.27122

PM7_Dipole_Debye 5.52381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.424

PM7_LUMO_Energy_ev 0.474

PM7_COSMO_Area_square_ang 313.99

PM7_COSMO_Volue_cubic_ang 344.64

PM7_Electron_Affinity_ev -0.474

PM7_Ionization_Energy_ev 10.424

PM7_Energy_Gap_ev 10.898

PM7_Global_Hardness_ev 5.449

PM7_Global_Softness_ev 0.18351991191044228

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -1.36225

PM7_Electrophilicity_ev 2.271116259864195

OPENEYE_Name 2-[(3~{R})-3,7-dimethyloctyl]sulfonylacetamide

SMILES C(=O)(CS(=O)(=O)CCC(C)CCCC(C)C)N

Canonical_SMILES C[C@@H](CCS(=O)(=O)CC(=O)N)CCCC(C)C

InChI 1/C12H25NO3S/c1-10(2)5-4-6-11(3)7-8-17(15,16)9-12(13)14/h10-11H,4-9H2,1-3H3,(H2,13,14)/f/h13H2

InChI_3D 1S/C12H25NO3S/c1-10(2)5-4-6-11(3)7-8-17(15,16)9-12(13)14/h10-11H,4-9H2,1-3H3,(H2,13,14)/t11-/m1/s1

AuxInfo 1/1/N:2,3,4,6,7,8,9,10,5,11,12,1,13,14,15,16,17/E:(1,2)(15,16)/F:m/E:m/CRV:17.6/rA:42cCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;;s9;s2s3s7;s4s8s9;s1;d1;;;s5s10d15d16;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;/rC:;-6.4641,-3.1962,0;-6.0981,-4.5622,0;-4.4641,.2679,0;-.5,-.866,0;-4.5981,-1.9641,0;-5.0981,-2.8301,0;-4.0981,-1.0981,0;-2.7321,-.7321,0;-1.866,-1.2321,0;-5.5981,-3.6962,0;-3.5981,-.2321,0;-.5,.866,0;1,0,0;-.134,-2.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-6.2141,-2.7631,0;-6.7141,-3.6292,0;-6.8971,-2.9462,0;-6.5311,-4.3122,0;-6.3481,-4.9952,0;-5.6651,-4.8122,0;-4.2141,.701,0;-4.7141,-.1651,0;-4.8971,.5179,0;-.933,-.616,0;-.067,-1.116,0;-4.1651,-2.2141,0;-5.0311,-1.7141,0;-5.5311,-2.5801,0;-4.6651,-3.0801,0;-3.6651,-1.3481,0;-4.5311,-.8481,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-2.116,-1.6651,0;-1.616,-.799,0;-5.1651,-3.9462,0;-3.3481,.201,0;-.25,1.299,0;-1,.866,0;

Duplicates CHEMBL109853_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109853_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109853_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109853_s0.sdf

Formula	C₁₂H₂₅NO₃S
MW	263.39
InChIKey	GKNBLKDDQLNAIV-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.5201
PSA	85.61
MR	71.6694
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.97369
PM7_Total_Energy_ev	-3061.89578
PM7_Electronic_Energy_ev	-20827.27122
PM7_Dipole_Debye	5.52381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.424
PM7_LUMO_Energy_ev	0.474
PM7_COSMO_Area_square_ang	313.99
PM7_COSMO_Volue_cubic_ang	344.64
PM7_Electron_Affinity_ev	-0.474
PM7_Ionization_Energy_ev	10.424
PM7_Energy_Gap_ev	10.898
PM7_Global_Hardness_ev	5.449
PM7_Global_Softness_ev	0.18351991191044228
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-1.36225
PM7_Electrophilicity_ev	2.271116259864195
OPENEYE_Name	2-[(3~{R})-3,7-dimethyloctyl]sulfonylacetamide
SMILES	C(=O)(CS(=O)(=O)CCC(C)CCCC(C)C)N
Canonical_SMILES	C[C@@H](CCS(=O)(=O)CC(=O)N)CCCC(C)C
InChI	1/C12H25NO3S/c1-10(2)5-4-6-11(3)7-8-17(15,16)9-12(13)14/h10-11H,4-9H2,1-3H3,(H2,13,14)/f/h13H2
InChI_3D	1S/C12H25NO3S/c1-10(2)5-4-6-11(3)7-8-17(15,16)9-12(13)14/h10-11H,4-9H2,1-3H3,(H2,13,14)/t11-/m1/s1
AuxInfo	1/1/N:2,3,4,6,7,8,9,10,5,11,12,1,13,14,15,16,17/E:(1,2)(15,16)/F:m/E:m/CRV:17.6/rA:42cCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;;s9;s2s3s7;s4s8s9;s1;d1;;;s5s10d15d16;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;/rC:;-6.4641,-3.1962,0;-6.0981,-4.5622,0;-4.4641,.2679,0;-.5,-.866,0;-4.5981,-1.9641,0;-5.0981,-2.8301,0;-4.0981,-1.0981,0;-2.7321,-.7321,0;-1.866,-1.2321,0;-5.5981,-3.6962,0;-3.5981,-.2321,0;-.5,.866,0;1,0,0;-.134,-2.2321,0;-1.5,-2.5981,0;-1,-1.7321,0;-6.2141,-2.7631,0;-6.7141,-3.6292,0;-6.8971,-2.9462,0;-6.5311,-4.3122,0;-6.3481,-4.9952,0;-5.6651,-4.8122,0;-4.2141,.701,0;-4.7141,-.1651,0;-4.8971,.5179,0;-.933,-.616,0;-.067,-1.116,0;-4.1651,-2.2141,0;-5.0311,-1.7141,0;-5.5311,-2.5801,0;-4.6651,-3.0801,0;-3.6651,-1.3481,0;-4.5311,-.8481,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-2.116,-1.6651,0;-1.616,-.799,0;-5.1651,-3.9462,0;-3.3481,.201,0;-.25,1.299,0;-1,.866,0;
Duplicates	CHEMBL109853_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109853_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109853_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109853_s0.sdf