CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11719_p0 (9422)

Formula C₁₆H₂₀N₂O₃S₂

MW 352.47

InChIKey VCNSPGHSQPMCFF-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 4.6909

PSA 106.31

MR 93.1494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.40598

PM7_Total_Energy_ev -3846.18189

PM7_Electronic_Energy_ev -28964.84161

PM7_Dipole_Debye 3.10538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 357.17

PM7_COSMO_Volue_cubic_ang 410.09

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 2.6439655566853077

OPENEYE_Name 3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)benzenesulfonamide

SMILES c1cc(ccc1Oc2ccc(cc2CN(C)C)S(=O)(=O)N)SC

Canonical_SMILES CSc1ccc(cc1)Oc1ccc(cc1CN(C)C)S(=O)(=O)N

InChI 1/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)/f/h17H2

InChI_3D 1S/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)

AuxInfo 1/1/N:13,14,15,1,2,4,5,6,3,7,16,8,9,11,12,10,17,18,19,20,21,22,23/E:(1,2)(4,5)(6,7)(19,20)/F:m/E:m/CRV:23.6/rA:43nCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;;;s8;;s13s14s16;;;s9s10;s11s15;s12s17d19d20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;.8631,-3.25,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;-.8718,-5.2475,0;-1.7357,-3.7463,0;-.866,3.5104,0;-.0036,-3.7488,0;4.3391,-4.2552,0;-.8704,-4.2475,0;3.9731,-2.8892,0;2.9731,-4.6212,0;0,-1.75,0;0,3.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.3718,-5.2482,0;-1.3718,-5.2468,0;-.8726,-5.7475,0;-1.9863,-4.1789,0;-1.485,-3.3136,0;-2.1683,-3.4956,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.2457,-4.1821,0;-.253,-3.3154,0;4.7721,-4.0052,0;4.3391,-4.7552,0;

Duplicates DB11719_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11719_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11719_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11719_p0.sdf

Formula	C₁₆H₂₀N₂O₃S₂
MW	352.47
InChIKey	VCNSPGHSQPMCFF-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	4.6909
PSA	106.31
MR	93.1494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.40598
PM7_Total_Energy_ev	-3846.18189
PM7_Electronic_Energy_ev	-28964.84161
PM7_Dipole_Debye	3.10538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	357.17
PM7_COSMO_Volue_cubic_ang	410.09
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	2.6439655566853077
OPENEYE_Name	3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)benzenesulfonamide
SMILES	c1cc(ccc1Oc2ccc(cc2CN(C)C)S(=O)(=O)N)SC
Canonical_SMILES	CSc1ccc(cc1)Oc1ccc(cc1CN(C)C)S(=O)(=O)N
InChI	1/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)/f/h17H2
InChI_3D	1S/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20)
AuxInfo	1/1/N:13,14,15,1,2,4,5,6,3,7,16,8,9,11,12,10,17,18,19,20,21,22,23/E:(1,2)(4,5)(6,7)(19,20)/F:m/E:m/CRV:23.6/rA:43nCCCCCCCCCCCCCCCCNNOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;;;s8;;s13s14s16;;;s9s10;s11s15;s12s17d19d20;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;.8631,-3.25,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;-.8718,-5.2475,0;-1.7357,-3.7463,0;-.866,3.5104,0;-.0036,-3.7488,0;4.3391,-4.2552,0;-.8704,-4.2475,0;3.9731,-2.8892,0;2.9731,-4.6212,0;0,-1.75,0;0,3.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;-.3718,-5.2482,0;-1.3718,-5.2468,0;-.8726,-5.7475,0;-1.9863,-4.1789,0;-1.485,-3.3136,0;-2.1683,-3.4956,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.2457,-4.1821,0;-.253,-3.3154,0;4.7721,-4.0052,0;4.3391,-4.7552,0;
Duplicates	DB11719_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11719_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11719_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11719_p0.sdf