CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15942_p0 (12667)

Formula C₁₉H₂₁ClN₂OS

MW 360.9

InChIKey TXOKWXJQVFUUDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.62

logP 5.3373

PSA 53.6

MR 103.489

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.6942

PM7_Total_Energy_ev -3727.73624

PM7_Electronic_Energy_ev -27038.77267

PM7_Dipole_Debye 5.07473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 388.24

PM7_COSMO_Volue_cubic_ang 424.98

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 3.3847721399818207

OPENEYE_Name 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-~{N},~{N}-diethyl-ethanamine

SMILES c1cc(ccc1c2nc3cc(ccc3s2)Cl)OCCN(CC)CC

Canonical_SMILES CCN(CCOc1ccc(cc1)c1sc2c(n1)cc(cc2)Cl)CC

InChI 1/C19H21ClN2OS/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19/h5-10,13H,3-4,11-12H2,1-2H3

InChI_3D 1S/C19H21ClN2OS/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19/h5-10,13H,3-4,11-12H2,1-2H3

AuxInfo 1/0/N:14,15,16,17,1,2,6,3,4,5,18,19,7,8,12,10,9,11,13,24,20,21,22,23/E:(1,2)(3,4)(5,6)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d9;s6d7;s8;;;s14;s15;;s18;s9d13;s16s17s18;s10s19;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;1.736,1.0058,0;;3.2858,.5023,0;7.7959,4.8327,0;10.796,3.1008,0;8.296,3.9667,0;9.796,3.1008,0;8.2961,2.2346,0;7.7961,1.3686,0;2.6938,-.3125,0;8.796,3.1007,0;7.2962,.5025,0;2.6938,1.3169,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;8.2289,5.0827,0;7.363,4.5827,0;7.5459,5.2657,0;10.796,3.6008,0;10.7961,2.6008,0;11.296,3.1008,0;7.863,3.7167,0;8.729,4.2167,0;9.7961,2.6008,0;9.796,3.6008,0;7.8631,2.4846,0;8.7291,1.9847,0;8.2292,1.1186,0;7.3631,1.6186,0;

Duplicates DB15942_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15942_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15942_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15942_p0.sdf

Formula	C₁₉H₂₁ClN₂OS
MW	360.9
InChIKey	TXOKWXJQVFUUDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.62
logP	5.3373
PSA	53.6
MR	103.489
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.6942
PM7_Total_Energy_ev	-3727.73624
PM7_Electronic_Energy_ev	-27038.77267
PM7_Dipole_Debye	5.07473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	388.24
PM7_COSMO_Volue_cubic_ang	424.98
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	3.3847721399818207
OPENEYE_Name	2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-~{N},~{N}-diethyl-ethanamine
SMILES	c1cc(ccc1c2nc3cc(ccc3s2)Cl)OCCN(CC)CC
Canonical_SMILES	CCN(CCOc1ccc(cc1)c1sc2c(n1)cc(cc2)Cl)CC
InChI	1/C19H21ClN2OS/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19/h5-10,13H,3-4,11-12H2,1-2H3
InChI_3D	1S/C19H21ClN2OS/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19/h5-10,13H,3-4,11-12H2,1-2H3
AuxInfo	1/0/N:14,15,16,17,1,2,6,3,4,5,18,19,7,8,12,10,9,11,13,24,20,21,22,23/E:(1,2)(3,4)(5,6)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCNNOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d9;s6d7;s8;;;s14;s15;;s18;s9d13;s16s17s18;s10s19;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;4.2858,.5024,0;1.736,-.0012,0;6.2962,.5025,0;1.736,1.0058,0;;3.2858,.5023,0;7.7959,4.8327,0;10.796,3.1008,0;8.296,3.9667,0;9.796,3.1008,0;8.2961,2.2346,0;7.7961,1.3686,0;2.6938,-.3125,0;8.796,3.1007,0;7.2962,.5025,0;2.6938,1.3169,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;8.2289,5.0827,0;7.363,4.5827,0;7.5459,5.2657,0;10.796,3.6008,0;10.7961,2.6008,0;11.296,3.1008,0;7.863,3.7167,0;8.729,4.2167,0;9.7961,2.6008,0;9.796,3.6008,0;7.8631,2.4846,0;8.7291,1.9847,0;8.2292,1.1186,0;7.3631,1.6186,0;
Duplicates	DB15942_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15942_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15942_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15942_p0.sdf