CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111356 (12359)

Formula C₁₉H₂₁ClN₂O₂S

MW 376.9

InChIKey UCGZGNACKJUNKA-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

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 3.83

logP 5.9292

PSA 71.78

MR 104.33

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.62984

PM7_Total_Energy_ev -4023.30962

PM7_Electronic_Energy_ev -31856.65033

PM7_Dipole_Debye 4.52919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 368.62

PM7_COSMO_Volue_cubic_ang 431.61

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -4.658

PM7_Electronigativity_ev 4.658

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 2.7485386369394478

OPENEYE_Name 4-[2-[3-chloro-4-(dimethylamino)phenyl]cyclopenten-1-yl]benzenesulfonamide

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

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

InChI 1/C19H21ClN2O2S/c1-22(2)19-11-8-14(12-18(19)20)17-5-3-4-16(17)13-6-9-15(10-7-13)25(21,23)24/h6-12H,3-5H2,1-2H3,(H2,21,23,24)/f/h21H2

InChI_3D 1S/C19H21ClN2O2S/c1-22(2)19-11-8-14(12-18(19)20)17-5-3-4-16(17)13-6-9-15(10-7-13)25(21,23)24/h6-12H,3-5H2,1-2H3,(H2,21,23,24)

AuxInfo 1/1/N:18,19,17,15,16,2,3,1,5,6,4,7,8,9,11,13,14,12,10,25,20,21,22,23,24/E:(1,2)(6,7)(9,10)(23,24)/F:m/E:m/CRV:25.6/rA:46nCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHH/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;/rC:;.7449,-3.1468,0;-.4144,-1.856,0;-.8675,.4975,0;-.003,-3.8185,0;-1.1623,-2.5277,0;.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;-1.0362,-4.9245,0;-2.3725,-3.4365,0;-1.7043,-4.1805,0;0,3.0104,0;0,-.5,0;1.2204,-3.3013,0;-.5171,-1.3667,0;-1.3001,.2469,0;.1018,-4.3074,0;-1.6372,-2.3712,0;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;-2.345,-5.3379,0;-2.9237,-4.6936,0;

Duplicates CHEMBL111356

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111356.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111356.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111356.sdf

Formula	C₁₉H₂₁ClN₂O₂S
MW	376.9
InChIKey	UCGZGNACKJUNKA-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
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	3.83
logP	5.9292
PSA	71.78
MR	104.33
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.62984
PM7_Total_Energy_ev	-4023.30962
PM7_Electronic_Energy_ev	-31856.65033
PM7_Dipole_Debye	4.52919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	368.62
PM7_COSMO_Volue_cubic_ang	431.61
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-4.658
PM7_Electronigativity_ev	4.658
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	2.7485386369394478
OPENEYE_Name	4-[2-[3-chloro-4-(dimethylamino)phenyl]cyclopenten-1-yl]benzenesulfonamide
SMILES	c1cc(c(cc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)N)Cl)N(C)C
Canonical_SMILES	CN(c1ccc(cc1Cl)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)N)C
InChI	1/C19H21ClN2O2S/c1-22(2)19-11-8-14(12-18(19)20)17-5-3-4-16(17)13-6-9-15(10-7-13)25(21,23)24/h6-12H,3-5H2,1-2H3,(H2,21,23,24)/f/h21H2
InChI_3D	1S/C19H21ClN2O2S/c1-22(2)19-11-8-14(12-18(19)20)17-5-3-4-16(17)13-6-9-15(10-7-13)25(21,23)24/h6-12H,3-5H2,1-2H3,(H2,21,23,24)
AuxInfo	1/1/N:18,19,17,15,16,2,3,1,5,6,4,7,8,9,11,13,14,12,10,25,20,21,22,23,24/E:(1,2)(6,7)(9,10)(23,24)/F:m/E:m/CRV:25.6/rA:46nCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHH/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;/rC:;.7449,-3.1468,0;-.4144,-1.856,0;-.8675,.4975,0;-.003,-3.8185,0;-1.1623,-2.5277,0;.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;-1.0362,-4.9245,0;-2.3725,-3.4365,0;-1.7043,-4.1805,0;0,3.0104,0;0,-.5,0;1.2204,-3.3013,0;-.5171,-1.3667,0;-1.3001,.2469,0;.1018,-4.3074,0;-1.6372,-2.3712,0;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;-2.345,-5.3379,0;-2.9237,-4.6936,0;
Duplicates	CHEMBL111356
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111356.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111356.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111356.sdf