CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111562 (12609)

Formula C₁₈H₁₉NO₃S

MW 329.41

InChIKey YDQYCQZPMXCGMM-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 5.2184

PSA 77.77

MR 91.6054

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.96577

PM7_Total_Energy_ev -3715.53077

PM7_Electronic_Energy_ev -27444.12993

PM7_Dipole_Debye 4.68451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 340.39

PM7_COSMO_Volue_cubic_ang 383.97

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 2.6859712184104505

OPENEYE_Name 4-[2-(4-methoxyphenyl)cyclopenten-1-yl]benzenesulfonamide

SMILES c1cc(ccc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)N)OC

Canonical_SMILES COc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N

InChI 1/C18H19NO3S/c1-22-15-9-5-13(6-10-15)17-3-2-4-18(17)14-7-11-16(12-8-14)23(19,20)21/h5-12H,2-4H2,1H3,(H2,19,20,21)/f/h19H2

InChI_3D 1S/C18H19NO3S/c1-22-15-9-5-13(6-10-15)17-3-2-4-18(17)14-7-11-16(12-8-14)23(19,20)21/h5-12H,2-4H2,1H3,(H2,19,20,21)

AuxInfo 1/1/N:18,17,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,21,22,23/E:(5,6)(7,8)(9,10)(11,12)(20,21)/F:m/E:m/CRV:23.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;;;;s11s18;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;-.866,3.5104,0;5.5763,-.7903,0;4.3163,-.148,0;4.934,-2.0502,0;0,3.0104,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;5.6803,-.3012,0;5.9478,-1.1249,0;

Duplicates CHEMBL111562

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111562.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111562.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111562.sdf

Formula	C₁₈H₁₉NO₃S
MW	329.41
InChIKey	YDQYCQZPMXCGMM-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	5.2184
PSA	77.77
MR	91.6054
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.96577
PM7_Total_Energy_ev	-3715.53077
PM7_Electronic_Energy_ev	-27444.12993
PM7_Dipole_Debye	4.68451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	340.39
PM7_COSMO_Volue_cubic_ang	383.97
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	2.6859712184104505
OPENEYE_Name	4-[2-(4-methoxyphenyl)cyclopenten-1-yl]benzenesulfonamide
SMILES	c1cc(ccc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)N)OC
Canonical_SMILES	COc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N
InChI	1/C18H19NO3S/c1-22-15-9-5-13(6-10-15)17-3-2-4-18(17)14-7-11-16(12-8-14)23(19,20)21/h5-12H,2-4H2,1H3,(H2,19,20,21)/f/h19H2
InChI_3D	1S/C18H19NO3S/c1-22-15-9-5-13(6-10-15)17-3-2-4-18(17)14-7-11-16(12-8-14)23(19,20)21/h5-12H,2-4H2,1H3,(H2,19,20,21)
AuxInfo	1/1/N:18,17,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,20,21,22,23/E:(5,6)(7,8)(9,10)(11,12)(20,21)/F:m/E:m/CRV:23.6/rA:42nCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;;;;s11s18;s12s19d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;-.866,3.5104,0;5.5763,-.7903,0;4.3163,-.148,0;4.934,-2.0502,0;0,3.0104,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;5.6803,-.3012,0;5.9478,-1.1249,0;
Duplicates	CHEMBL111562
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111562.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111562.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111562.sdf