CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00745_s0 (837)

Formula C₁₅H₁₅NO₂S

MW 273.35

InChIKey YFGHCGITMMYXAQ-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 3.576

PSA 79.37

MR 76.6939

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.56492

PM7_Total_Energy_ev -2997.71879

PM7_Electronic_Energy_ev -20771.33803

PM7_Dipole_Debye 5.79352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 278.82

PM7_COSMO_Volue_cubic_ang 328.94

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.380648338278932

OPENEYE_Name 2-[(~{R})-benzhydrylsulfinyl]acetamide

SMILES c1ccc(cc1)C(c2ccccc2)S(=O)CC(=O)N

Canonical_SMILES NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1

InChI 1/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/f/h16H2

InChI_3D 1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,11,12,13,15,16,17,18,19/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11s12;s13;d13;;s14s15d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s16;s16;/rC:;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,4.6279,0;3.2629,2.8929,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.6279,0;2.2577,2.8929,0;0,2.0104,0;1.75,3.7604,0;-1.7321,5.7604,0;-.866,5.2604,0;0,3.7604,0;-1.7321,6.7604,0;-2.5981,5.2604,0;.866,5.2604,0;0,4.7604,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.0606,0;3.5135,2.4603,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.0616,0;2.009,2.4592,0;-1.116,4.8274,0;-.616,5.6934,0;-.5,3.7604,0;-1.299,7.0104,0;-2.1651,7.0104,0;

Duplicates DB00745_s0;DB06413

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00745_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00745_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00745_s0.sdf

Formula	C₁₅H₁₅NO₂S
MW	273.35
InChIKey	YFGHCGITMMYXAQ-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	3.576
PSA	79.37
MR	76.6939
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.56492
PM7_Total_Energy_ev	-2997.71879
PM7_Electronic_Energy_ev	-20771.33803
PM7_Dipole_Debye	5.79352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	278.82
PM7_COSMO_Volue_cubic_ang	328.94
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.380648338278932
OPENEYE_Name	2-[(~{R})-benzhydrylsulfinyl]acetamide
SMILES	c1ccc(cc1)C(c2ccccc2)S(=O)CC(=O)N
Canonical_SMILES	NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1
InChI	1/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/f/h16H2
InChI_3D	1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,11,12,13,15,16,17,18,19/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11s12;s13;d13;;s14s15d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s16;s16;/rC:;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,4.6279,0;3.2629,2.8929,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,4.6279,0;2.2577,2.8929,0;0,2.0104,0;1.75,3.7604,0;-1.7321,5.7604,0;-.866,5.2604,0;0,3.7604,0;-1.7321,6.7604,0;-2.5981,5.2604,0;.866,5.2604,0;0,4.7604,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,5.0606,0;3.5135,2.4603,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,5.0616,0;2.009,2.4592,0;-1.116,4.8274,0;-.616,5.6934,0;-.5,3.7604,0;-1.299,7.0104,0;-2.1651,7.0104,0;
Duplicates	DB00745_s0;DB06413
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00745_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00745_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00745_s0.sdf