CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100506_s0_p7 (524)

Formula C₂₀H₂₁N₂OS

MW 337.46

InChIKey PKDJSXUFSNOCDM-KISLRSKTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.0286

PSA 65.8

MR 103.454

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.27504

PM7_Total_Energy_ev -3577.49441

PM7_Electronic_Energy_ev -28294.67987

PM7_Dipole_Debye 19.42897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.81

PM7_LUMO_Energy_ev -3.578

PM7_COSMO_Area_square_ang 343.64

PM7_COSMO_Volue_cubic_ang 398.94

PM7_Electron_Affinity_ev 3.578

PM7_Ionization_Energy_ev 10.81

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -7.194

PM7_Electronigativity_ev 7.194

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 7.156199668141593

OPENEYE_Name (3~{S})-3-[4-(1,3-benzothiazol-2-yl)phenyl]quinuclidin-1-ium-3-ol

SMILES c1ccc2c(c1)nc(s2)c3ccc(cc3)C4(C[NH+]5CCC4CC5)O

Canonical_SMILES O[C@]1(C[N@@H+]2CC[C@H]1CC2)c1ccc(cc1)c1nc2c(s1)cccc2

InChI 1/C20H20N2OS/c23-20(13-22-11-9-16(20)10-12-22)15-7-5-14(6-8-15)19-21-17-3-1-2-4-18(17)24-19/h1-8,16,23H,9-13H2/p+1/fC20H21N2OS/h22H/q+1

InChI_3D 1S/C20H20N2OS/c23-20(13-22-11-9-16(20)10-12-22)15-7-5-14(6-8-15)19-21-17-3-1-2-4-18(17)24-19/h1-8,16,23H,9-13H2/p+1/t20-/m1/s1

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,14,15,16,17,18,9,10,19,11,12,13,20,21,22,23,24/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;;;s14;s15;;s14s15;s10s18s19;s11d13;s16s17s18;s20;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;s22;/rC:;0,1.0058,0;4.7832,1.3699,0;4.7833,-.3651,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,-.4978,0;.868,1.5138,0;4.2858,.5024,0;6.2962,.5025,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;8.5043,.4582,0;10.4318,.0844,0;8.2343,-.919,0;10.1896,-1.2976,0;7.804,-.8795,0;9.3589,.9776,0;8.0462,.5026,0;2.6938,-.3125,0;8.8744,-1.7867,0;7.7439,2.2263,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;.8677,-.9978,0;.868,2.0138,0;8.005,.4318,0;8.3568,.936,0;10.6806,.5182,0;10.902,-.0856,0;7.9168,-1.3053,0;7.7821,-.7057,0;10.6896,-1.2961,0;10.2789,-1.7896,0;7.5527,-1.3117,0;7.3343,-.708,0;9.4452,1.4701,0;8.1272,2.5473,0;8.7881,-2.2792,0;

Duplicates CHEMBL100506_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100506_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100506_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100506_s0_p7.sdf

Formula	C₂₀H₂₁N₂OS
MW	337.46
InChIKey	PKDJSXUFSNOCDM-KISLRSKTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.0286
PSA	65.8
MR	103.454
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.27504
PM7_Total_Energy_ev	-3577.49441
PM7_Electronic_Energy_ev	-28294.67987
PM7_Dipole_Debye	19.42897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.81
PM7_LUMO_Energy_ev	-3.578
PM7_COSMO_Area_square_ang	343.64
PM7_COSMO_Volue_cubic_ang	398.94
PM7_Electron_Affinity_ev	3.578
PM7_Ionization_Energy_ev	10.81
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-7.194
PM7_Electronigativity_ev	7.194
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	7.156199668141593
OPENEYE_Name	(3~{S})-3-[4-(1,3-benzothiazol-2-yl)phenyl]quinuclidin-1-ium-3-ol
SMILES	c1ccc2c(c1)nc(s2)c3ccc(cc3)C4(C[NH+]5CCC4CC5)O
Canonical_SMILES	O[C@]1(C[N@@H+]2CC[C@H]1CC2)c1ccc(cc1)c1nc2c(s1)cccc2
InChI	1/C20H20N2OS/c23-20(13-22-11-9-16(20)10-12-22)15-7-5-14(6-8-15)19-21-17-3-1-2-4-18(17)24-19/h1-8,16,23H,9-13H2/p+1/fC20H21N2OS/h22H/q+1
InChI_3D	1S/C20H20N2OS/c23-20(13-22-11-9-16(20)10-12-22)15-7-5-14(6-8-15)19-21-17-3-1-2-4-18(17)24-19/h1-8,16,23H,9-13H2/p+1/t20-/m1/s1
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,14,15,16,17,18,9,10,19,11,12,13,20,21,22,23,24/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;;;s14;s15;;s14s15;s10s18s19;s11d13;s16s17s18;s20;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;s22;/rC:;0,1.0058,0;4.7832,1.3699,0;4.7833,-.3651,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,-.4978,0;.868,1.5138,0;4.2858,.5024,0;6.2962,.5025,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;8.5043,.4582,0;10.4318,.0844,0;8.2343,-.919,0;10.1896,-1.2976,0;7.804,-.8795,0;9.3589,.9776,0;8.0462,.5026,0;2.6938,-.3125,0;8.8744,-1.7867,0;7.7439,2.2263,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;.8677,-.9978,0;.868,2.0138,0;8.005,.4318,0;8.3568,.936,0;10.6806,.5182,0;10.902,-.0856,0;7.9168,-1.3053,0;7.7821,-.7057,0;10.6896,-1.2961,0;10.2789,-1.7896,0;7.5527,-1.3117,0;7.3343,-.708,0;9.4452,1.4701,0;8.1272,2.5473,0;8.7881,-2.2792,0;
Duplicates	CHEMBL100506_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100506_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100506_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100506_s0_p7.sdf