CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111245 (12227)

Formula C₁₆H₂₆N₂O₃S

MW 326.45

InChIKey REPZRYUMMQISHN-VRGMUVNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 3

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 2.8

logP 4.3811

PSA 97.64

MR 88.6671

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.63152

PM7_Total_Energy_ev -3752.54227

PM7_Electronic_Energy_ev -29358.45973

PM7_Dipole_Debye 3.92826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.708

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 340.68

PM7_COSMO_Volue_cubic_ang 421.67

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 9.708

PM7_Energy_Gap_ev 9.183

PM7_Global_Hardness_ev 4.5915

PM7_Global_Softness_ev 0.21779374931939452

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -1.147875

PM7_Electrophilicity_ev 2.850764701078079

OPENEYE_Name 2-propyl-~{N}-[2-(4-sulfamoylphenyl)ethyl]pentanamide

SMILES c1cc(ccc1CCNC(=O)C(CCC)CCC)S(=O)(=O)N

Canonical_SMILES CCCC(C(=O)NCCc1ccc(cc1)S(=O)(=O)N)CCC

InChI 1/C16H26N2O3S/c1-3-5-14(6-4-2)16(19)18-12-11-13-7-9-15(10-8-13)22(17,20)21/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19)(H2,17,20,21)/f/h18H,17H2

InChI_3D 1S/C16H26N2O3S/c1-3-5-14(6-4-2)16(19)18-12-11-13-7-9-15(10-8-13)22(17,20)21/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19)(H2,17,20,21)

AuxInfo 1/1/N:8,9,11,12,13,14,1,2,3,4,10,15,5,16,6,7,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/F:m/E:m/CRV:22.6/rA:48nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s8;s9;s11;s12;s10;s7s13s14;;s7s15;d7;;;s6s17d20d21;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-3.5,0;-3.866,-4.5,0;2.134,-4.5,0;0,-1,0;-2.866,-4.5,0;1.134,-4.5,0;-1.866,-4.5,0;.134,-4.5,0;0,-2,0;-.866,-4.5,0;0,4.0104,0;0,-3,0;-1.7321,-3,0;-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;-3.866,-4,0;-3.866,-5,0;-4.366,-4.5,0;2.134,-5,0;2.134,-4,0;2.634,-4.5,0;-.5,-1,0;.5,-1,0;-2.866,-5,0;-2.866,-4,0;1.134,-4,0;1.134,-5,0;-1.866,-5,0;-1.866,-4,0;.134,-4,0;.134,-5,0;-.5,-2,0;.5,-2,0;-.866,-5,0;-.433,4.2604,0;.433,4.2604,0;.433,-3.25,0;

Duplicates CHEMBL111245

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111245.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111245.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111245.sdf

Formula	C₁₆H₂₆N₂O₃S
MW	326.45
InChIKey	REPZRYUMMQISHN-VRGMUVNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	3
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	2.8
logP	4.3811
PSA	97.64
MR	88.6671
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.63152
PM7_Total_Energy_ev	-3752.54227
PM7_Electronic_Energy_ev	-29358.45973
PM7_Dipole_Debye	3.92826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.708
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	340.68
PM7_COSMO_Volue_cubic_ang	421.67
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	9.708
PM7_Energy_Gap_ev	9.183
PM7_Global_Hardness_ev	4.5915
PM7_Global_Softness_ev	0.21779374931939452
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-1.147875
PM7_Electrophilicity_ev	2.850764701078079
OPENEYE_Name	2-propyl-~{N}-[2-(4-sulfamoylphenyl)ethyl]pentanamide
SMILES	c1cc(ccc1CCNC(=O)C(CCC)CCC)S(=O)(=O)N
Canonical_SMILES	CCCC(C(=O)NCCc1ccc(cc1)S(=O)(=O)N)CCC
InChI	1/C16H26N2O3S/c1-3-5-14(6-4-2)16(19)18-12-11-13-7-9-15(10-8-13)22(17,20)21/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19)(H2,17,20,21)/f/h18H,17H2
InChI_3D	1S/C16H26N2O3S/c1-3-5-14(6-4-2)16(19)18-12-11-13-7-9-15(10-8-13)22(17,20)21/h7-10,14H,3-6,11-12H2,1-2H3,(H,18,19)(H2,17,20,21)
AuxInfo	1/1/N:8,9,11,12,13,14,1,2,3,4,10,15,5,16,6,7,17,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/F:m/E:m/CRV:22.6/rA:48nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s8;s9;s11;s12;s10;s7s13s14;;s7s15;d7;;;s6s17d20d21;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-3.5,0;-3.866,-4.5,0;2.134,-4.5,0;0,-1,0;-2.866,-4.5,0;1.134,-4.5,0;-1.866,-4.5,0;.134,-4.5,0;0,-2,0;-.866,-4.5,0;0,4.0104,0;0,-3,0;-1.7321,-3,0;-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;-3.866,-4,0;-3.866,-5,0;-4.366,-4.5,0;2.134,-5,0;2.134,-4,0;2.634,-4.5,0;-.5,-1,0;.5,-1,0;-2.866,-5,0;-2.866,-4,0;1.134,-4,0;1.134,-5,0;-1.866,-5,0;-1.866,-4,0;.134,-4,0;.134,-5,0;-.5,-2,0;.5,-2,0;-.866,-5,0;-.433,4.2604,0;.433,4.2604,0;.433,-3.25,0;
Duplicates	CHEMBL111245
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111245.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111245.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111245.sdf