CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01178_s0 (1378)

Formula C₁₁H₁₂ClNO₃S

MW 273.73

InChIKey WEQAYVWKMWHEJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 2.6342

PSA 62.83

MR 69.507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.04081

PM7_Total_Energy_ev -3028.58501

PM7_Electronic_Energy_ev -19285.46231

PM7_Dipole_Debye 2.49296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 256.27

PM7_COSMO_Volue_cubic_ang 292.51

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 9.176

PM7_Global_Hardness_ev 4.588

PM7_Global_Softness_ev 0.21795989537925023

PM7_Chemical_Potential_ev -5.324

PM7_Electronigativity_ev 5.324

PM7_Back_Donation_Energy_ev -1.147

PM7_Electrophilicity_ev 3.0890340017436793

OPENEYE_Name (2~{R})-2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one

SMILES c1cc(ccc1C2N(C(=O)CCS2(=O)=O)C)Cl

Canonical_SMILES CN1C(=O)CCS(=O)(=O)[C@@H]1c1ccc(cc1)Cl

InChI 1/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3

InChI_3D 1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m1/s1

AuxInfo 1/0/N:11,1,2,3,4,8,9,5,6,7,10,17,12,13,14,15,16/E:(2,3)(4,5)(15,16)/CRV:17.6/rA:29cCCCCCCCCCCCNOOOSClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s5;;s7s10s11;d7;;;s9s10d14d15;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s11;/rC:1.698,3.414,0;3.326,2.8142,0;2.0455,4.3572,0;3.6735,3.7574,0;2.34,2.6473,0;3.035,4.5337,0;.8675,-.4975,0;;0,1.0052,0;1.735,1.0052,0;2.6003,-.5013,0;1.735,0,0;.8675,-1.4975,0;.2232,2.2777,0;1.5118,2.2777,0;.8675,1.5129,0;3.3807,5.4721,0;1.2054,3.3284,0;3.6453,2.4295,0;1.7245,4.7406,0;4.1665,3.8409,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;2.8509,-.0686,0;3.0329,-.7519,0;2.3497,-.9339,0;

Duplicates DB01178_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01178_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01178_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01178_s0.sdf

Formula	C₁₁H₁₂ClNO₃S
MW	273.73
InChIKey	WEQAYVWKMWHEJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	2.6342
PSA	62.83
MR	69.507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.04081
PM7_Total_Energy_ev	-3028.58501
PM7_Electronic_Energy_ev	-19285.46231
PM7_Dipole_Debye	2.49296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	256.27
PM7_COSMO_Volue_cubic_ang	292.51
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	9.176
PM7_Global_Hardness_ev	4.588
PM7_Global_Softness_ev	0.21795989537925023
PM7_Chemical_Potential_ev	-5.324
PM7_Electronigativity_ev	5.324
PM7_Back_Donation_Energy_ev	-1.147
PM7_Electrophilicity_ev	3.0890340017436793
OPENEYE_Name	(2~{R})-2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one
SMILES	c1cc(ccc1C2N(C(=O)CCS2(=O)=O)C)Cl
Canonical_SMILES	CN1C(=O)CCS(=O)(=O)[C@@H]1c1ccc(cc1)Cl
InChI	1/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3
InChI_3D	1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3/t11-/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,8,9,5,6,7,10,17,12,13,14,15,16/E:(2,3)(4,5)(15,16)/CRV:17.6/rA:29cCCCCCCCCCCCNOOOSClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s5;;s7s10s11;d7;;;s9s10d14d15;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s11;/rC:1.698,3.414,0;3.326,2.8142,0;2.0455,4.3572,0;3.6735,3.7574,0;2.34,2.6473,0;3.035,4.5337,0;.8675,-.4975,0;;0,1.0052,0;1.735,1.0052,0;2.6003,-.5013,0;1.735,0,0;.8675,-1.4975,0;.2232,2.2777,0;1.5118,2.2777,0;.8675,1.5129,0;3.3807,5.4721,0;1.2054,3.3284,0;3.6453,2.4295,0;1.7245,4.7406,0;4.1665,3.8409,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;2.8509,-.0686,0;3.0329,-.7519,0;2.3497,-.9339,0;
Duplicates	DB01178_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01178_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01178_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01178_s0.sdf