CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111865 (12957)

Formula C₁₃H₂₇NO₃S

MW 277.42

InChIKey UXTVHQNLIVCFKI-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

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 2.45

logP 4.1984

PSA 85.61

MR 76.4764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.32041

PM7_Total_Energy_ev -3211.92363

PM7_Electronic_Energy_ev -20767.30388

PM7_Dipole_Debye 1.22547

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.588

PM7_LUMO_Energy_ev 0.955

PM7_COSMO_Area_square_ang 349.72

PM7_COSMO_Volue_cubic_ang 363.81

PM7_Electron_Affinity_ev -0.955

PM7_Ionization_Energy_ev 10.588

PM7_Energy_Gap_ev 11.543

PM7_Global_Hardness_ev 5.7715

PM7_Global_Softness_ev 0.17326518236160443

PM7_Chemical_Potential_ev -4.8165

PM7_Electronigativity_ev 4.8165

PM7_Back_Donation_Energy_ev -1.442875

PM7_Electrophilicity_ev 2.009761088971671

OPENEYE_Name 3-decylsulfonylpropanamide

SMILES C(=O)(CCS(=O)(=O)CCCCCCCCCC)N

Canonical_SMILES CCCCCCCCCCS(=O)(=O)CCC(=O)N

InChI 1/C13H27NO3S/c1-2-3-4-5-6-7-8-9-11-18(16,17)12-10-13(14)15/h2-12H2,1H3,(H2,14,15)/f/h14H2

InChI_3D 1S/C13H27NO3S/c1-2-3-4-5-6-7-8-9-11-18(16,17)12-10-13(14)15/h2-12H2,1H3,(H2,14,15)

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,11,3,13,12,1,14,15,16,17,18/E:(16,17)/F:m/E:m/CRV:18.6/rA:45nCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s3;s11;s1;d1;;;s12s13d16d17;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.634,-3.0981,0;-2.366,-2.0981,0;-1.5,-2.5981,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.067,-1.116,0;-.933,-.616,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-1,.866,0;

Duplicates CHEMBL111865

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111865.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111865.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111865.sdf

Formula	C₁₃H₂₇NO₃S
MW	277.42
InChIKey	UXTVHQNLIVCFKI-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
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	2.45
logP	4.1984
PSA	85.61
MR	76.4764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.32041
PM7_Total_Energy_ev	-3211.92363
PM7_Electronic_Energy_ev	-20767.30388
PM7_Dipole_Debye	1.22547
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.588
PM7_LUMO_Energy_ev	0.955
PM7_COSMO_Area_square_ang	349.72
PM7_COSMO_Volue_cubic_ang	363.81
PM7_Electron_Affinity_ev	-0.955
PM7_Ionization_Energy_ev	10.588
PM7_Energy_Gap_ev	11.543
PM7_Global_Hardness_ev	5.7715
PM7_Global_Softness_ev	0.17326518236160443
PM7_Chemical_Potential_ev	-4.8165
PM7_Electronigativity_ev	4.8165
PM7_Back_Donation_Energy_ev	-1.442875
PM7_Electrophilicity_ev	2.009761088971671
OPENEYE_Name	3-decylsulfonylpropanamide
SMILES	C(=O)(CCS(=O)(=O)CCCCCCCCCC)N
Canonical_SMILES	CCCCCCCCCCS(=O)(=O)CCC(=O)N
InChI	1/C13H27NO3S/c1-2-3-4-5-6-7-8-9-11-18(16,17)12-10-13(14)15/h2-12H2,1H3,(H2,14,15)/f/h14H2
InChI_3D	1S/C13H27NO3S/c1-2-3-4-5-6-7-8-9-11-18(16,17)12-10-13(14)15/h2-12H2,1H3,(H2,14,15)
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,11,3,13,12,1,14,15,16,17,18/E:(16,17)/F:m/E:m/CRV:18.6/rA:45nCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s10;s3;s11;s1;d1;;;s12s13d16d17;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-5.5,-9.5263,0;-5,-8.6603,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.634,-3.0981,0;-2.366,-2.0981,0;-1.5,-2.5981,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-.067,-1.116,0;-.933,-.616,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;-1,.866,0;
Duplicates	CHEMBL111865
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111865.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111865.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111865.sdf