CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08603_p0 (8217)

Formula C₁₄H₂₁ClN₂O₃S

MW 332.84

InChIKey RDFCSSHDJSZMTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 3.7508

PSA 97.64

MR 83.8491

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.10227

PM7_Total_Energy_ev -3705.08189

PM7_Electronic_Energy_ev -27330.33534

PM7_Dipole_Debye 6.59135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -0.536

PM7_COSMO_Area_square_ang 331.64

PM7_COSMO_Volue_cubic_ang 394.4

PM7_Electron_Affinity_ev 0.536

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 9.102

PM7_Global_Hardness_ev 4.551

PM7_Global_Softness_ev 0.21973192704900021

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -1.13775

PM7_Electrophilicity_ev 2.843064051856735

OPENEYE_Name ~{N}-[(1~{S})-5-amino-1-(2-chloroacetyl)pentyl]-4-methyl-benzenesulfonamide

SMILES c1cc(ccc1C)S(=O)(=O)NC(C(=O)CCl)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)CCl)NS(=O)(=O)c1ccc(cc1)C

InChI 1/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3

InChI_3D 1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1

AuxInfo 1/0/N:8,10,11,12,1,2,3,4,13,9,5,6,14,7,21,15,16,17,18,19,20/E:(5,6)(7,8)(19,20)/CRV:21.6/rA:42cCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;;s10;s10;s11;s7s12;s13;s14;d7;;;s6s16d18d19;s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,5.0104,0;0,-1,0;2.5981,4.5104,0;-.134,6.2425,0;-.634,7.1085,0;.366,5.3764,0;-1.134,7.9745,0;.866,4.5104,0;-1.634,8.8405,0;0,4.0104,0;1.7321,6.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;3.4641,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.3481,4.0774,0;2.8481,4.9434,0;.299,6.4925,0;-.567,5.9925,0;-1.067,6.8585,0;-.201,7.3585,0;.799,5.6264,0;-.067,5.1264,0;-1.567,7.7245,0;-.701,8.2245,0;1.116,4.0774,0;-2.134,8.8405,0;-1.384,9.2735,0;-.433,4.2604,0;

Duplicates DB08603_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08603_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08603_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08603_p0.sdf

Formula	C₁₄H₂₁ClN₂O₃S
MW	332.84
InChIKey	RDFCSSHDJSZMTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	3.7508
PSA	97.64
MR	83.8491
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.10227
PM7_Total_Energy_ev	-3705.08189
PM7_Electronic_Energy_ev	-27330.33534
PM7_Dipole_Debye	6.59135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-0.536
PM7_COSMO_Area_square_ang	331.64
PM7_COSMO_Volue_cubic_ang	394.4
PM7_Electron_Affinity_ev	0.536
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	9.102
PM7_Global_Hardness_ev	4.551
PM7_Global_Softness_ev	0.21973192704900021
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-1.13775
PM7_Electrophilicity_ev	2.843064051856735
OPENEYE_Name	~{N}-[(1~{S})-5-amino-1-(2-chloroacetyl)pentyl]-4-methyl-benzenesulfonamide
SMILES	c1cc(ccc1C)S(=O)(=O)NC(C(=O)CCl)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)CCl)NS(=O)(=O)c1ccc(cc1)C
InChI	1/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3
InChI_3D	1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1
AuxInfo	1/0/N:8,10,11,12,1,2,3,4,13,9,5,6,14,7,21,15,16,17,18,19,20/E:(5,6)(7,8)(19,20)/CRV:21.6/rA:42cCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7;;s10;s10;s11;s7s12;s13;s14;d7;;;s6s16d18d19;s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1.7321,5.0104,0;0,-1,0;2.5981,4.5104,0;-.134,6.2425,0;-.634,7.1085,0;.366,5.3764,0;-1.134,7.9745,0;.866,4.5104,0;-1.634,8.8405,0;0,4.0104,0;1.7321,6.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;3.4641,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.3481,4.0774,0;2.8481,4.9434,0;.299,6.4925,0;-.567,5.9925,0;-1.067,6.8585,0;-.201,7.3585,0;.799,5.6264,0;-.067,5.1264,0;-1.567,7.7245,0;-.701,8.2245,0;1.116,4.0774,0;-2.134,8.8405,0;-1.384,9.2735,0;-.433,4.2604,0;
Duplicates	DB08603_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08603_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08603_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08603_p0.sdf