CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15942_p7 (12668)

Formula C₁₉H₂₂ClN₂OS

MW 361.91

InChIKey TXOKWXJQVFUUDD-FAPTUBKPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.62

logP 3.9202

PSA 54.8

MR 104.747

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.54831

PM7_Total_Energy_ev -3734.68911

PM7_Electronic_Energy_ev -27400.1338

PM7_Dipole_Debye 34.0879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.624

PM7_LUMO_Energy_ev -4.15

PM7_COSMO_Area_square_ang 389.82

PM7_COSMO_Volue_cubic_ang 426.01

PM7_Electron_Affinity_ev 4.15

PM7_Ionization_Energy_ev 10.624

PM7_Energy_Gap_ev 6.474

PM7_Global_Hardness_ev 3.237

PM7_Global_Softness_ev 0.3089280197713933

PM7_Chemical_Potential_ev -7.387

PM7_Electronigativity_ev 7.387

PM7_Back_Donation_Energy_ev -0.80925

PM7_Electrophilicity_ev 8.42875641025641

OPENEYE_Name 2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethyl-ammonium

SMILES c1cc(ccc1c2nc3cc(ccc3s2)Cl)OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](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/p+1/fC19H22ClN2OS/h22H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+OSClHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:4.7834,-.3651,0;4.7832,1.3699,0;5.7886,-.3651,0;5.7884,1.3699,0;.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;7.0644,-3.0956,0;9.7965,-3.8274,0;7.9304,-2.5955,0;9.2964,-2.9615,0;8.2963,-1.2295,0;7.7963,-.3635,0;2.6938,-.3125,0;8.7964,-2.0955,0;7.2962,.5025,0;2.6938,1.3169,0;-.8653,-.5013,0;4.5327,-.7978,0;4.5326,1.8025,0;6.0373,-.7988,0;6.0371,1.8037,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;6.8143,-2.6626,0;7.3144,-3.5286,0;6.6314,-3.3456,0;9.3635,-4.0775,0;10.2295,-3.5774,0;10.0465,-4.2604,0;7.6803,-2.1625,0;8.1804,-3.0285,0;9.7294,-2.7114,0;8.8634,-3.2115,0;8.7293,-.9794,0;7.8633,-1.4795,0;8.2292,-.1134,0;7.3633,-.6135,0;9.2293,-1.8454,0;

Duplicates DB15942_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15942_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15942_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15942_p7.sdf

Formula	C₁₉H₂₂ClN₂OS
MW	361.91
InChIKey	TXOKWXJQVFUUDD-FAPTUBKPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.62
logP	3.9202
PSA	54.8
MR	104.747
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.54831
PM7_Total_Energy_ev	-3734.68911
PM7_Electronic_Energy_ev	-27400.1338
PM7_Dipole_Debye	34.0879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.624
PM7_LUMO_Energy_ev	-4.15
PM7_COSMO_Area_square_ang	389.82
PM7_COSMO_Volue_cubic_ang	426.01
PM7_Electron_Affinity_ev	4.15
PM7_Ionization_Energy_ev	10.624
PM7_Energy_Gap_ev	6.474
PM7_Global_Hardness_ev	3.237
PM7_Global_Softness_ev	0.3089280197713933
PM7_Chemical_Potential_ev	-7.387
PM7_Electronigativity_ev	7.387
PM7_Back_Donation_Energy_ev	-0.80925
PM7_Electrophilicity_ev	8.42875641025641
OPENEYE_Name	2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]ethyl-diethyl-ammonium
SMILES	c1cc(ccc1c2nc3cc(ccc3s2)Cl)OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](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/p+1/fC19H22ClN2OS/h22H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+OSClHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:4.7834,-.3651,0;4.7832,1.3699,0;5.7886,-.3651,0;5.7884,1.3699,0;.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;7.0644,-3.0956,0;9.7965,-3.8274,0;7.9304,-2.5955,0;9.2964,-2.9615,0;8.2963,-1.2295,0;7.7963,-.3635,0;2.6938,-.3125,0;8.7964,-2.0955,0;7.2962,.5025,0;2.6938,1.3169,0;-.8653,-.5013,0;4.5327,-.7978,0;4.5326,1.8025,0;6.0373,-.7988,0;6.0371,1.8037,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;6.8143,-2.6626,0;7.3144,-3.5286,0;6.6314,-3.3456,0;9.3635,-4.0775,0;10.2295,-3.5774,0;10.0465,-4.2604,0;7.6803,-2.1625,0;8.1804,-3.0285,0;9.7294,-2.7114,0;8.8634,-3.2115,0;8.7293,-.9794,0;7.8633,-1.4795,0;8.2292,-.1134,0;7.3633,-.6135,0;9.2293,-1.8454,0;
Duplicates	DB15942_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15942_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15942_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15942_p7.sdf