CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109623 (10350)

Formula C₂₀H₂₂ClNO₂S

MW 375.91

InChIKey BZDNZDCNMJTHQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 5.985

PSA 45.76

MR 106.43

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.10244

PM7_Total_Energy_ev -3973.47254

PM7_Electronic_Energy_ev -31853.72834

PM7_Dipole_Debye 6.33282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 370.72

PM7_COSMO_Volue_cubic_ang 441.77

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.772816553116326

OPENEYE_Name 2-chloro-~{N},~{N}-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]aniline

SMILES c1cc(c(cc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)Cl)N(C)C

Canonical_SMILES CN(c1ccc(cc1Cl)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C)C

InChI 1/C20H22ClNO2S/c1-22(2)20-12-9-15(13-19(20)21)18-6-4-5-17(18)14-7-10-16(11-8-14)25(3,23)24/h7-13H,4-6H2,1-3H3

InChI_3D 1S/C20H22ClNO2S/c1-22(2)20-12-9-15(13-19(20)21)18-6-4-5-17(18)14-7-10-16(11-8-14)25(3,23)24/h7-13H,4-6H2,1-3H3

AuxInfo 1/0/N:18,19,20,17,15,16,2,3,1,5,6,4,7,8,9,11,13,14,12,10,25,21,22,23,24/E:(1,2)(7,8)(10,11)(23,24)/CRV:25.6/rA:47nCCCCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s5d6;s7d10;s8;s9d13;s13;s14;s15s16;;;;s10s18s19;;;s11s20d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.4144,-1.856,0;.7449,-3.1468,0;-.8675,.4975,0;-1.1623,-2.5277,0;-.003,-3.8185,0;.8675,1.5027,0;.5354,-2.169,0;.8675,.4975,0;-.8675,1.5027,0;-.9604,-3.5123,0;0,2.0104,0;1.8374,-.9997,0;1.7328,-.0038,0;2.8166,-1.2103,0;2.6475,.4005,0;3.3192,-.3407,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-2.4483,-4.8487,0;-1.735,2.0001,0;-2.3725,-3.4365,0;-1.0362,-4.9245,0;-1.7043,-4.1805,0;0,3.0104,0;0,-.5,0;-.5171,-1.3667,0;1.2204,-3.3013,0;-1.3001,.2469,0;-1.6372,-2.3712,0;.1018,-4.3074,0;1.3012,1.7514,0;3.2731,-1.4142,0;2.6612,-1.6855,0;2.3978,.8337,0;3.0516,.6949,0;3.6531,.0316,0;3.724,-.6342,0;-1.2379,3.0016,0;-2.2379,2.9987,0;-1.7394,3.5001,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.7824,-4.4767,0;-2.1142,-5.2207,0;-2.8203,-5.1828,0;

Duplicates CHEMBL109623

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109623.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109623.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109623.sdf

Formula	C₂₀H₂₂ClNO₂S
MW	375.91
InChIKey	BZDNZDCNMJTHQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	5.985
PSA	45.76
MR	106.43
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.10244
PM7_Total_Energy_ev	-3973.47254
PM7_Electronic_Energy_ev	-31853.72834
PM7_Dipole_Debye	6.33282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	370.72
PM7_COSMO_Volue_cubic_ang	441.77
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.772816553116326
OPENEYE_Name	2-chloro-~{N},~{N}-dimethyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]aniline
SMILES	c1cc(c(cc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)Cl)N(C)C
Canonical_SMILES	CN(c1ccc(cc1Cl)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C)C
InChI	1/C20H22ClNO2S/c1-22(2)20-12-9-15(13-19(20)21)18-6-4-5-17(18)14-7-10-16(11-8-14)25(3,23)24/h7-13H,4-6H2,1-3H3
InChI_3D	1S/C20H22ClNO2S/c1-22(2)20-12-9-15(13-19(20)21)18-6-4-5-17(18)14-7-10-16(11-8-14)25(3,23)24/h7-13H,4-6H2,1-3H3
AuxInfo	1/0/N:18,19,20,17,15,16,2,3,1,5,6,4,7,8,9,11,13,14,12,10,25,21,22,23,24/E:(1,2)(7,8)(10,11)(23,24)/CRV:25.6/rA:47nCCCCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s5d6;s7d10;s8;s9d13;s13;s14;s15s16;;;;s10s18s19;;;s11s20d22d23;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.4144,-1.856,0;.7449,-3.1468,0;-.8675,.4975,0;-1.1623,-2.5277,0;-.003,-3.8185,0;.8675,1.5027,0;.5354,-2.169,0;.8675,.4975,0;-.8675,1.5027,0;-.9604,-3.5123,0;0,2.0104,0;1.8374,-.9997,0;1.7328,-.0038,0;2.8166,-1.2103,0;2.6475,.4005,0;3.3192,-.3407,0;-1.7379,3.0001,0;-2.5995,1.4976,0;-2.4483,-4.8487,0;-1.735,2.0001,0;-2.3725,-3.4365,0;-1.0362,-4.9245,0;-1.7043,-4.1805,0;0,3.0104,0;0,-.5,0;-.5171,-1.3667,0;1.2204,-3.3013,0;-1.3001,.2469,0;-1.6372,-2.3712,0;.1018,-4.3074,0;1.3012,1.7514,0;3.2731,-1.4142,0;2.6612,-1.6855,0;2.3978,.8337,0;3.0516,.6949,0;3.6531,.0316,0;3.724,-.6342,0;-1.2379,3.0016,0;-2.2379,2.9987,0;-1.7394,3.5001,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-3.0318,1.2463,0;-2.7824,-4.4767,0;-2.1142,-5.2207,0;-2.8203,-5.1828,0;
Duplicates	CHEMBL109623
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109623.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109623.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109623.sdf