CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16145 (12866)

Formula C₁₄H₉Cl₂NO₄S

MW 358.2

InChIKey VOFLAIHEELWYGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 4.2364

PSA 83.06

MR 86.7085

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.64597

PM7_Total_Energy_ev -3918.25585

PM7_Electronic_Energy_ev -26117.2965

PM7_Dipole_Debye 1.97731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev -1.301

PM7_COSMO_Area_square_ang 314.85

PM7_COSMO_Volue_cubic_ang 351.91

PM7_Electron_Affinity_ev 1.301

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -5.437

PM7_Electronigativity_ev 5.437

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 3.573618109284333

OPENEYE_Name (3,5-dichloro-4-hydroxy-phenyl)-(1,1-dioxo-2~{H}-1,3-benzothiazol-3-yl)methanone

SMILES c1ccc2c(c1)N(CS2(=O)=O)C(=O)c3cc(c(c(c3)Cl)O)Cl

Canonical_SMILES O=C(N1CS(=O)(=O)c2c1cccc2)c1cc(Cl)c(c(c1)Cl)O

InChI 1/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2

InChI_3D 1S/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,14,7,11,12,8,10,9,13,21,22,15,19,16,17,18,20/E:(5,6)(9,10)(15,16)(20,21)/CRV:22.6/rA:31nCCCCCCCCCCCCCCNOOOOSClClHHHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;;d4s8;s5d9;d6s9;s7;;s8s13s14;d13;;;s9;s10s14d17d18;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.3848,-.8853,0;5.0265,-2.5831,0;4.7145,-1.6275,0;1.736,-.0012,0;6.6758,-2.0446,0;1.736,1.0058,0;6.3638,-1.089,0;6.0087,-2.7965,0;3.0028,-1.2636,0;3.2858,.5023,0;2.6938,-.3125,0;2.3336,-2.0067,0;2.2871,2.2305,0;3.5598,1.8169,0;7.6548,-2.2483,0;2.6938,1.3169,0;7.0308,-.344,0;6.3191,-3.7471,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.2296,-.41,0;4.6913,-2.9541,0;3.6573,.8369,0;3.6574,.1677,0;7.8114,-2.7231,0;

Duplicates DB16145

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16145.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16145.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16145.sdf

Formula	C₁₄H₉Cl₂NO₄S
MW	358.2
InChIKey	VOFLAIHEELWYGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	4.2364
PSA	83.06
MR	86.7085
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.64597
PM7_Total_Energy_ev	-3918.25585
PM7_Electronic_Energy_ev	-26117.2965
PM7_Dipole_Debye	1.97731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	-1.301
PM7_COSMO_Area_square_ang	314.85
PM7_COSMO_Volue_cubic_ang	351.91
PM7_Electron_Affinity_ev	1.301
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-5.437
PM7_Electronigativity_ev	5.437
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	3.573618109284333
OPENEYE_Name	(3,5-dichloro-4-hydroxy-phenyl)-(1,1-dioxo-2~{H}-1,3-benzothiazol-3-yl)methanone
SMILES	c1ccc2c(c1)N(CS2(=O)=O)C(=O)c3cc(c(c(c3)Cl)O)Cl
Canonical_SMILES	O=C(N1CS(=O)(=O)c2c1cccc2)c1cc(Cl)c(c(c1)Cl)O
InChI	1/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2
InChI_3D	1S/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,14,7,11,12,8,10,9,13,21,22,15,19,16,17,18,20/E:(5,6)(9,10)(15,16)(20,21)/CRV:22.6/rA:31nCCCCCCCCCCCCCCNOOOOSClClHHHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;;d4s8;s5d9;d6s9;s7;;s8s13s14;d13;;;s9;s10s14d17d18;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.3848,-.8853,0;5.0265,-2.5831,0;4.7145,-1.6275,0;1.736,-.0012,0;6.6758,-2.0446,0;1.736,1.0058,0;6.3638,-1.089,0;6.0087,-2.7965,0;3.0028,-1.2636,0;3.2858,.5023,0;2.6938,-.3125,0;2.3336,-2.0067,0;2.2871,2.2305,0;3.5598,1.8169,0;7.6548,-2.2483,0;2.6938,1.3169,0;7.0308,-.344,0;6.3191,-3.7471,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.2296,-.41,0;4.6913,-2.9541,0;3.6573,.8369,0;3.6574,.1677,0;7.8114,-2.7231,0;
Duplicates	DB16145
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16145.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16145.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16145.sdf