CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07056 (6408)

Formula C₁₈H₂₂ClN₃O₃S

MW 395.9

InChIKey JNWQLOFSMUGRNY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.4089

PSA 87.75

MR 103.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.00013

PM7_Total_Energy_ev -4396.47672

PM7_Electronic_Energy_ev -37120.08141

PM7_Dipole_Debye 2.78064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 355.1

PM7_COSMO_Volue_cubic_ang 462.3

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 8.639

PM7_Global_Hardness_ev 4.3195

PM7_Global_Softness_ev 0.23150827642088204

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.079875

PM7_Electrophilicity_ev 2.938590375043408

OPENEYE_Name 2-[6-[(3-chloro-2-methyl-phenyl)sulfonylamino]-2-pyridyl]-~{N},~{N}-diethyl-acetamide

SMILES c1cc(c(c(c1)Cl)C)S(=O)(=O)Nc2cccc(n2)CC(=O)N(CC)CC

Canonical_SMILES CCN(C(=O)Cc1cccc(n1)NS(=O)(=O)c1cccc(c1C)Cl)CC

InChI 1/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)/f/h21H

InChI_3D 1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)

AuxInfo 1/1/N:14,15,13,17,18,2,1,5,4,3,6,16,7,10,9,8,11,12,26,19,20,21,22,23,24,25/E:(1,2)(4,5)(24,25)/F:m/E:m/CRV:26.6/rA:48nCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;s5;d6;;s7;;;s10s12;s14;s15;d10s11;s11;s12s17s18;d12;;;s8s20d23d24;s9;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:4.9756,-.1382,0;;4.1132,.3681,0;5.8483,.3605,0;-.8675,.4975,0;.8675,.4975,0;4.9874,1.8669,0;4.1147,1.3681,0;5.8587,1.3656,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6025,2.4976,0;4.99,3.6169,0;-.8764,4.5027,0;-4.3404,4.4925,0;-1.735,2.0001,0;-1.7409,4.0001,0;-3.4729,3.995,0;0,2.0104,0;2.3856,2.3732,0;-2.6054,3.4976,0;-3.467,1.995,0;3.7527,2.7352,0;2.7476,1.0061,0;3.2502,1.8707,0;6.7269,1.8618,0;4.9727,-.6382,0;0,-.5,0;3.6791,.12,0;6.2795,.1073,0;-1.3001,.2469,0;1.3001,.2469,0;5.49,3.6162,0;4.49,3.6176,0;4.9907,4.1169,0;-.6251,4.0704,0;-1.1276,4.935,0;-.4441,4.754,0;-4.5892,4.0587,0;-4.0917,4.9262,0;-4.7742,4.7412,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-1.9922,4.4324,0;-1.4896,3.5679,0;-3.2242,4.4288,0;-3.7217,3.5613,0;2.3871,2.8732,0;

Duplicates DB07056

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07056.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07056.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07056.sdf

Formula	C₁₈H₂₂ClN₃O₃S
MW	395.9
InChIKey	JNWQLOFSMUGRNY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.4089
PSA	87.75
MR	103.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.00013
PM7_Total_Energy_ev	-4396.47672
PM7_Electronic_Energy_ev	-37120.08141
PM7_Dipole_Debye	2.78064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	355.1
PM7_COSMO_Volue_cubic_ang	462.3
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	8.639
PM7_Global_Hardness_ev	4.3195
PM7_Global_Softness_ev	0.23150827642088204
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.079875
PM7_Electrophilicity_ev	2.938590375043408
OPENEYE_Name	2-[6-[(3-chloro-2-methyl-phenyl)sulfonylamino]-2-pyridyl]-~{N},~{N}-diethyl-acetamide
SMILES	c1cc(c(c(c1)Cl)C)S(=O)(=O)Nc2cccc(n2)CC(=O)N(CC)CC
Canonical_SMILES	CCN(C(=O)Cc1cccc(n1)NS(=O)(=O)c1cccc(c1C)Cl)CC
InChI	1/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)/f/h21H
InChI_3D	1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)
AuxInfo	1/1/N:14,15,13,17,18,2,1,5,4,3,6,16,7,10,9,8,11,12,26,19,20,21,22,23,24,25/E:(1,2)(4,5)(24,25)/F:m/E:m/CRV:26.6/rA:48nCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;s5;d6;;s7;;;s10s12;s14;s15;d10s11;s11;s12s17s18;d12;;;s8s20d23d24;s9;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:4.9756,-.1382,0;;4.1132,.3681,0;5.8483,.3605,0;-.8675,.4975,0;.8675,.4975,0;4.9874,1.8669,0;4.1147,1.3681,0;5.8587,1.3656,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6025,2.4976,0;4.99,3.6169,0;-.8764,4.5027,0;-4.3404,4.4925,0;-1.735,2.0001,0;-1.7409,4.0001,0;-3.4729,3.995,0;0,2.0104,0;2.3856,2.3732,0;-2.6054,3.4976,0;-3.467,1.995,0;3.7527,2.7352,0;2.7476,1.0061,0;3.2502,1.8707,0;6.7269,1.8618,0;4.9727,-.6382,0;0,-.5,0;3.6791,.12,0;6.2795,.1073,0;-1.3001,.2469,0;1.3001,.2469,0;5.49,3.6162,0;4.49,3.6176,0;4.9907,4.1169,0;-.6251,4.0704,0;-1.1276,4.935,0;-.4441,4.754,0;-4.5892,4.0587,0;-4.0917,4.9262,0;-4.7742,4.7412,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-1.9922,4.4324,0;-1.4896,3.5679,0;-3.2242,4.4288,0;-3.7217,3.5613,0;2.3871,2.8732,0;
Duplicates	DB07056
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07056.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07056.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07056.sdf