CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107722 (8260)

Formula C₁₅H₂₃NO₄S

MW 313.41

InChIKey MSITXBOMUACCFV-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.3747

PSA 94.84

MR 82.1434

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.41463

PM7_Total_Energy_ev -3697.90467

PM7_Electronic_Energy_ev -26110.7165

PM7_Dipole_Debye 4.49874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev -0.747

PM7_COSMO_Area_square_ang 349.9

PM7_COSMO_Volue_cubic_ang 388.92

PM7_Electron_Affinity_ev 0.747

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 9.542

PM7_Global_Hardness_ev 4.771

PM7_Global_Softness_ev 0.2095996646405366

PM7_Chemical_Potential_ev -5.518

PM7_Electronigativity_ev 5.518

PM7_Back_Donation_Energy_ev -1.19275

PM7_Electrophilicity_ev 3.190979249633201

OPENEYE_Name (4-sulfamoylphenyl)methyl 2-propylpentanoate

SMILES c1cc(ccc1COC(=O)C(CCC)CCC)S(=O)(=O)N

Canonical_SMILES CCCC(C(=O)OCc1ccc(cc1)S(=O)(=O)N)CCC

InChI 1/C15H23NO4S/c1-3-5-13(6-4-2)15(17)20-11-12-7-9-14(10-8-12)21(16,18)19/h7-10,13H,3-6,11H2,1-2H3,(H2,16,18,19)/f/h16H2

InChI_3D 1S/C15H23NO4S/c1-3-5-13(6-4-2)15(17)20-11-12-7-9-14(10-8-12)21(16,18)19/h7-10,13H,3-6,11H2,1-2H3,(H2,16,18,19)

AuxInfo 1/1/N:8,9,11,12,13,14,1,2,3,4,10,5,15,6,7,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/F:m/E:m/CRV:21.6/rA:44nCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s8;s9;s11;s12;s7s13s14;;d7;;;s7s10;s6s16d18d19;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;3.866,-3.5,0;-2.134,-3.5,0;0,-1,0;2.866,-3.5,0;-1.134,-3.5,0;1.866,-3.5,0;-.134,-3.5,0;.866,-3.5,0;0,4.0104,0;1.7321,-2,0;-1,3.0104,0;1,3.0104,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.866,-3,0;3.866,-4,0;4.366,-3.5,0;-2.134,-4,0;-2.134,-3,0;-2.634,-3.5,0;.5,-1,0;-.5,-1,0;2.866,-4,0;2.866,-3,0;-1.134,-3,0;-1.134,-4,0;1.866,-4,0;1.866,-3,0;-.134,-3,0;-.134,-4,0;.866,-4,0;-.433,4.2604,0;.433,4.2604,0;

Duplicates CHEMBL107722

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107722.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107722.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107722.sdf

Formula	C₁₅H₂₃NO₄S
MW	313.41
InChIKey	MSITXBOMUACCFV-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.3747
PSA	94.84
MR	82.1434
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.41463
PM7_Total_Energy_ev	-3697.90467
PM7_Electronic_Energy_ev	-26110.7165
PM7_Dipole_Debye	4.49874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	-0.747
PM7_COSMO_Area_square_ang	349.9
PM7_COSMO_Volue_cubic_ang	388.92
PM7_Electron_Affinity_ev	0.747
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	9.542
PM7_Global_Hardness_ev	4.771
PM7_Global_Softness_ev	0.2095996646405366
PM7_Chemical_Potential_ev	-5.518
PM7_Electronigativity_ev	5.518
PM7_Back_Donation_Energy_ev	-1.19275
PM7_Electrophilicity_ev	3.190979249633201
OPENEYE_Name	(4-sulfamoylphenyl)methyl 2-propylpentanoate
SMILES	c1cc(ccc1COC(=O)C(CCC)CCC)S(=O)(=O)N
Canonical_SMILES	CCCC(C(=O)OCc1ccc(cc1)S(=O)(=O)N)CCC
InChI	1/C15H23NO4S/c1-3-5-13(6-4-2)15(17)20-11-12-7-9-14(10-8-12)21(16,18)19/h7-10,13H,3-6,11H2,1-2H3,(H2,16,18,19)/f/h16H2
InChI_3D	1S/C15H23NO4S/c1-3-5-13(6-4-2)15(17)20-11-12-7-9-14(10-8-12)21(16,18)19/h7-10,13H,3-6,11H2,1-2H3,(H2,16,18,19)
AuxInfo	1/1/N:8,9,11,12,13,14,1,2,3,4,10,5,15,6,7,16,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/F:m/E:m/CRV:21.6/rA:44nCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s8;s9;s11;s12;s7s13s14;;d7;;;s7s10;s6s16d18d19;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-2.5,0;3.866,-3.5,0;-2.134,-3.5,0;0,-1,0;2.866,-3.5,0;-1.134,-3.5,0;1.866,-3.5,0;-.134,-3.5,0;.866,-3.5,0;0,4.0104,0;1.7321,-2,0;-1,3.0104,0;1,3.0104,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.866,-3,0;3.866,-4,0;4.366,-3.5,0;-2.134,-4,0;-2.134,-3,0;-2.634,-3.5,0;.5,-1,0;-.5,-1,0;2.866,-4,0;2.866,-3,0;-1.134,-3,0;-1.134,-4,0;1.866,-4,0;1.866,-3,0;-.134,-3,0;-.134,-4,0;.866,-4,0;-.433,4.2604,0;.433,4.2604,0;
Duplicates	CHEMBL107722
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107722.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107722.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107722.sdf