CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07093 (6449)

Formula C₁₄H₁₀ClN₃O₄S

MW 351.76

InChIKey RQWICELTTDJODO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.406

PSA 122.43

MR 86.7398

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.52358

PM7_Total_Energy_ev -4037.93517

PM7_Electronic_Energy_ev -27798.54605

PM7_Dipole_Debye 3.85964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 322.94

PM7_COSMO_Volue_cubic_ang 367.09

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 3.2527438386855865

OPENEYE_Name 2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-pyrimidin-1-yl]acetic acid

SMILES c1cc(cc2c1sc(n2)Cn3c(=O)ccn(c3=O)CC(=O)O)Cl

Canonical_SMILES Clc1ccc2c(c1)nc(s2)Cn1c(=O)ccn(c1=O)CC(=O)O

InChI 1/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)/f/h20H

InChI_3D 1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)

AuxInfo 1/1/N:2,1,8,9,3,13,14,6,4,5,7,10,12,11,23,15,16,17,18,20,21,19,22/E:(20,21)/F:2,1,8,9,3,13,14,6,4,5,7,10,12,11,23,15,16,17,18,21,20,19,22/rA:33nCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;d8;s8;;;s7;s12;s4d7;s9s11s14;s10s11s13;d10;d11;d12;s12;s5s7;s6;s1;s2;s3;s8;s9;s13;s13;s14;s14;s21;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;6.7869,1.372,0;7.2907,.5023,0;5.7869,1.3678,0;5.7896,-.3673,0;7.797,-2.1023,0;4.2858,.5024,0;7.2958,-1.237,0;2.6938,-.3125,0;6.7946,-.3717,0;5.2858,.5024,0;5.2857,2.2331,0;5.2883,-1.2326,0;7.2983,-2.969,0;8.797,-2.1008,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;7.0357,1.8057,0;7.7907,.5044,0;4.2858,1.0024,0;4.2858,.0024,0;6.8631,-1.4876,0;7.7284,-.9863,0;9.0477,-2.5335,0;

Duplicates DB07093

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07093.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07093.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07093.sdf

Formula	C₁₄H₁₀ClN₃O₄S
MW	351.76
InChIKey	RQWICELTTDJODO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.406
PSA	122.43
MR	86.7398
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.52358
PM7_Total_Energy_ev	-4037.93517
PM7_Electronic_Energy_ev	-27798.54605
PM7_Dipole_Debye	3.85964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	322.94
PM7_COSMO_Volue_cubic_ang	367.09
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	3.2527438386855865
OPENEYE_Name	2-[3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-pyrimidin-1-yl]acetic acid
SMILES	c1cc(cc2c1sc(n2)Cn3c(=O)ccn(c3=O)CC(=O)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)nc(s2)Cn1c(=O)ccn(c1=O)CC(=O)O
InChI	1/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)/f/h20H
InChI_3D	1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)
AuxInfo	1/1/N:2,1,8,9,3,13,14,6,4,5,7,10,12,11,23,15,16,17,18,20,21,19,22/E:(20,21)/F:2,1,8,9,3,13,14,6,4,5,7,10,12,11,23,15,16,17,18,21,20,19,22/rA:33nCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;d8;s8;;;s7;s12;s4d7;s9s11s14;s10s11s13;d10;d11;d12;s12;s5s7;s6;s1;s2;s3;s8;s9;s13;s13;s14;s14;s21;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;6.7869,1.372,0;7.2907,.5023,0;5.7869,1.3678,0;5.7896,-.3673,0;7.797,-2.1023,0;4.2858,.5024,0;7.2958,-1.237,0;2.6938,-.3125,0;6.7946,-.3717,0;5.2858,.5024,0;5.2857,2.2331,0;5.2883,-1.2326,0;7.2983,-2.969,0;8.797,-2.1008,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;7.0357,1.8057,0;7.7907,.5044,0;4.2858,1.0024,0;4.2858,.0024,0;6.8631,-1.4876,0;7.7284,-.9863,0;9.0477,-2.5335,0;
Duplicates	DB07093
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07093.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07093.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07093.sdf