CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08682 (8304)

Formula C₁₆H₁₈ClNO₄S

MW 355.84

InChIKey FMQGUMRNTBJHEA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.9116

PSA 89.93

MR 91.9742

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.42296

PM7_Total_Energy_ev -4019.86376

PM7_Electronic_Energy_ev -28513.93183

PM7_Dipole_Debye 7.53816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 358.07

PM7_COSMO_Volue_cubic_ang 395.07

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.7116879194630874

OPENEYE_Name isopropyl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate

SMILES c1cc(c(cc1NC(=O)C2=C(OCCS2)C)C(=O)OC(C)C)Cl

Canonical_SMILES CC(OC(=O)c1cc(ccc1Cl)NC(=O)C1=C(C)OCCS1)C

InChI 1/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)

AuxInfo 1/1/N:14,15,13,1,2,11,12,3,16,8,5,4,6,7,10,9,23,17,19,18,20,21,22/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s4;s7;;s11;s8;;;s14s15;s5s10;d9;d10;s8s11;s9s16;s7s12;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:-2.601,2.4951,0;-3.4729,2.9951,0;-1.7378,4.0001,0;-2.6098,4.5002,0;-1.7378,3.0001,0;-3.4818,4.0003,0;0,1.0051,0;;-2.6097,5.5002,0;-.8675,1.5026,0;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;-2.4757,7.0002,0;-4.4757,7.0003,0;-3.4757,7.0003,0;-.8704,2.5026,0;-1.7437,6.0001,0;-1.732,1.0001,0;.8674,-.4976,0;-3.4757,6.0003,0;.8674,1.5126,0;-4.3492,4.4977,0;-2.5988,1.9951,0;-3.9045,2.7426,0;-1.3052,4.2507,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-2.4756,7.5002,0;-2.4757,6.5002,0;-1.9757,7.0002,0;-4.4757,6.5003,0;-4.4756,7.5003,0;-4.9757,7.0003,0;-3.4756,7.5003,0;-.4381,2.7538,0;

Duplicates DB08682

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08682.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08682.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08682.sdf

Formula	C₁₆H₁₈ClNO₄S
MW	355.84
InChIKey	FMQGUMRNTBJHEA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.9116
PSA	89.93
MR	91.9742
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.42296
PM7_Total_Energy_ev	-4019.86376
PM7_Electronic_Energy_ev	-28513.93183
PM7_Dipole_Debye	7.53816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	358.07
PM7_COSMO_Volue_cubic_ang	395.07
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.7116879194630874
OPENEYE_Name	isopropyl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate
SMILES	c1cc(c(cc1NC(=O)C2=C(OCCS2)C)C(=O)OC(C)C)Cl
Canonical_SMILES	CC(OC(=O)c1cc(ccc1Cl)NC(=O)C1=C(C)OCCS1)C
InChI	1/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
AuxInfo	1/1/N:14,15,13,1,2,11,12,3,16,8,5,4,6,7,10,9,23,17,19,18,20,21,22/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNOOOOSClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s4;s7;;s11;s8;;;s14s15;s5s10;d9;d10;s8s11;s9s16;s7s12;s6;s1;s2;s3;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:-2.601,2.4951,0;-3.4729,2.9951,0;-1.7378,4.0001,0;-2.6098,4.5002,0;-1.7378,3.0001,0;-3.4818,4.0003,0;0,1.0051,0;;-2.6097,5.5002,0;-.8675,1.5026,0;1.7348,0,0;1.7348,1.0051,0;-.8653,-.5012,0;-2.4757,7.0002,0;-4.4757,7.0003,0;-3.4757,7.0003,0;-.8704,2.5026,0;-1.7437,6.0001,0;-1.732,1.0001,0;.8674,-.4976,0;-3.4757,6.0003,0;.8674,1.5126,0;-4.3492,4.4977,0;-2.5988,1.9951,0;-3.9045,2.7426,0;-1.3052,4.2507,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-2.4756,7.5002,0;-2.4757,6.5002,0;-1.9757,7.0002,0;-4.4757,6.5003,0;-4.4756,7.5003,0;-4.9757,7.0003,0;-3.4756,7.5003,0;-.4381,2.7538,0;
Duplicates	DB08682
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08682.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08682.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08682.sdf