CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111950 (13064)

Formula C₁₈H₁₈N₂S

MW 294.41

InChIKey BHFKKUXIVIGKEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 5.0186

PSA 44.37

MR 94.505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.23489

PM7_Total_Energy_ev -3002.35726

PM7_Electronic_Energy_ev -21684.32711

PM7_Dipole_Debye 3.11764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.114

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 320.2

PM7_COSMO_Volue_cubic_ang 355.84

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.114

PM7_Energy_Gap_ev 7.226

PM7_Global_Hardness_ev 3.613

PM7_Global_Softness_ev 0.2767783005812344

PM7_Chemical_Potential_ev -4.501

PM7_Electronigativity_ev 4.501

PM7_Back_Donation_Energy_ev -0.90325

PM7_Electrophilicity_ev 2.8036259341267646

OPENEYE_Name 2-[4-(1-piperidyl)phenyl]-1,3-benzothiazole

SMILES c1ccc2c(c1)nc(s2)c3ccc(cc3)N4CCCCC4

Canonical_SMILES C1CCN(CC1)c1ccc(cc1)c1nc2c(s1)cccc2

InChI 1/C18H18N2S/c1-4-12-20(13-5-1)15-10-8-14(9-11-15)18-19-16-6-2-3-7-17(16)21-18/h2-3,6-11H,1,4-5,12-13H2

InChI_3D 1S/C18H18N2S/c1-4-12-20(13-5-1)15-10-8-14(9-11-15)18-19-16-6-2-3-7-17(16)21-18/h2-3,6-11H,1,4-5,12-13H2

AuxInfo 1/0/N:14,1,2,15,16,5,8,3,4,6,7,17,18,9,11,10,12,13,19,20,21/E:(4,5)(8,9)(10,11)(12,13)/rA:39nCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;s14;s14;s15;s16;s10d13;s11s17s18;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;0,1.0058,0;4.7832,1.3699,0;4.7833,-.3651,0;.868,-.4978,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;9.3066,.5026,0;8.8091,-.3649,0;8.809,1.3701,0;7.8039,-.3649,0;7.8038,1.3701,0;2.6938,-.3125,0;7.2962,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;9.6899,.8237,0;9.69,.1816,0;9.2793,-.535,0;8.7228,-.8574,0;8.7227,1.8626,0;9.2792,1.5402,0;7.8918,-.8572,0;7.3348,-.5378,0;7.3347,1.5429,0;7.8916,1.8623,0;

Duplicates CHEMBL111950

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111950.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111950.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111950.sdf

Formula	C₁₈H₁₈N₂S
MW	294.41
InChIKey	BHFKKUXIVIGKEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	5.0186
PSA	44.37
MR	94.505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.23489
PM7_Total_Energy_ev	-3002.35726
PM7_Electronic_Energy_ev	-21684.32711
PM7_Dipole_Debye	3.11764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.114
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	320.2
PM7_COSMO_Volue_cubic_ang	355.84
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.114
PM7_Energy_Gap_ev	7.226
PM7_Global_Hardness_ev	3.613
PM7_Global_Softness_ev	0.2767783005812344
PM7_Chemical_Potential_ev	-4.501
PM7_Electronigativity_ev	4.501
PM7_Back_Donation_Energy_ev	-0.90325
PM7_Electrophilicity_ev	2.8036259341267646
OPENEYE_Name	2-[4-(1-piperidyl)phenyl]-1,3-benzothiazole
SMILES	c1ccc2c(c1)nc(s2)c3ccc(cc3)N4CCCCC4
Canonical_SMILES	C1CCN(CC1)c1ccc(cc1)c1nc2c(s1)cccc2
InChI	1/C18H18N2S/c1-4-12-20(13-5-1)15-10-8-14(9-11-15)18-19-16-6-2-3-7-17(16)21-18/h2-3,6-11H,1,4-5,12-13H2
InChI_3D	1S/C18H18N2S/c1-4-12-20(13-5-1)15-10-8-14(9-11-15)18-19-16-6-2-3-7-17(16)21-18/h2-3,6-11H,1,4-5,12-13H2
AuxInfo	1/0/N:14,1,2,15,16,5,8,3,4,6,7,17,18,9,11,10,12,13,19,20,21/E:(4,5)(8,9)(10,11)(12,13)/rA:39nCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;s9;;s14;s14;s15;s16;s10d13;s11s17s18;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;0,1.0058,0;4.7832,1.3699,0;4.7833,-.3651,0;.868,-.4978,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,1.5138,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;9.3066,.5026,0;8.8091,-.3649,0;8.809,1.3701,0;7.8039,-.3649,0;7.8038,1.3701,0;2.6938,-.3125,0;7.2962,.5025,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;9.6899,.8237,0;9.69,.1816,0;9.2793,-.535,0;8.7228,-.8574,0;8.7227,1.8626,0;9.2792,1.5402,0;7.8918,-.8572,0;7.3348,-.5378,0;7.3347,1.5429,0;7.8916,1.8623,0;
Duplicates	CHEMBL111950
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111950.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111950.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111950.sdf