CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109578 (10300)

Formula C₁₉H₂₀O₃S

MW 328.43

InChIKey UJLUSLDRZONCSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.7579

PSA 62.75

MR 93.3408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.26312

PM7_Total_Energy_ev -3665.90729

PM7_Electronic_Energy_ev -27354.15878

PM7_Dipole_Debye 7.86758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 343.86

PM7_COSMO_Volue_cubic_ang 388.64

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 2.7626281472684084

OPENEYE_Name [4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]phenyl]methanol

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

Canonical_SMILES OCc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C

InChI 1/C19H20O3S/c1-23(21,22)17-11-9-16(10-12-17)19-4-2-3-18(19)15-7-5-14(13-20)6-8-15/h5-12,20H,2-4,13H2,1H3

InChI_3D 1S/C19H20O3S/c1-23(21,22)17-11-9-16(10-12-17)19-4-2-3-18(19)15-7-5-14(13-20)6-8-15/h5-12,20H,2-4,13H2,1H3

AuxInfo 1/0/N:18,17,15,16,5,6,1,2,3,4,7,8,19,11,9,10,12,13,14,22,20,21,23/E:(5,6)(7,8)(9,10)(11,12)(21,22)/CRV:23.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;s11;;;s19;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;/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;5.5763,-.7903,0;0,3.0104,0;4.3163,-.148,0;4.934,-2.0502,0;0,4.0104,0;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;5.4219,-.3147,0;5.7307,-1.2658,0;6.0518,-.6358,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;

Duplicates CHEMBL109578

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109578.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109578.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109578.sdf

Formula	C₁₉H₂₀O₃S
MW	328.43
InChIKey	UJLUSLDRZONCSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.7579
PSA	62.75
MR	93.3408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.26312
PM7_Total_Energy_ev	-3665.90729
PM7_Electronic_Energy_ev	-27354.15878
PM7_Dipole_Debye	7.86758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	343.86
PM7_COSMO_Volue_cubic_ang	388.64
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	2.7626281472684084
OPENEYE_Name	[4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]phenyl]methanol
SMILES	c1cc(ccc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)CO
Canonical_SMILES	OCc1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C
InChI	1/C19H20O3S/c1-23(21,22)17-11-9-16(10-12-17)19-4-2-3-18(19)15-7-5-14(13-20)6-8-15/h5-12,20H,2-4,13H2,1H3
InChI_3D	1S/C19H20O3S/c1-23(21,22)17-11-9-16(10-12-17)19-4-2-3-18(19)15-7-5-14(13-20)6-8-15/h5-12,20H,2-4,13H2,1H3
AuxInfo	1/0/N:18,17,15,16,5,6,1,2,3,4,7,8,19,11,9,10,12,13,14,22,20,21,23/E:(5,6)(7,8)(9,10)(11,12)(21,22)/CRV:23.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;s11;;;s19;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;/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;5.5763,-.7903,0;0,3.0104,0;4.3163,-.148,0;4.934,-2.0502,0;0,4.0104,0;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;5.4219,-.3147,0;5.7307,-1.2658,0;6.0518,-.6358,0;-.5,3.0104,0;.5,3.0104,0;-.433,4.2604,0;
Duplicates	CHEMBL109578
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109578.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109578.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109578.sdf