CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08925_s0 (8544)

Formula C₁₅H₁₅NO₃S

MW 289.35

InChIKey CGNMLOKEMNBUAI-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 3.2867

PSA 85.61

MR 77.5177

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.81372

PM7_Total_Energy_ev -3291.31635

PM7_Electronic_Energy_ev -22981.80449

PM7_Dipole_Debye 4.47446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 286.59

PM7_COSMO_Volue_cubic_ang 342.38

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.481

PM7_Global_Hardness_ev 4.2405

PM7_Global_Softness_ev 0.23582124749439926

PM7_Chemical_Potential_ev -4.5455

PM7_Electronigativity_ev 4.5455

PM7_Back_Donation_Energy_ev -1.060125

PM7_Electrophilicity_ev 2.4362186357740834

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

SMILES c1ccc(cc1)C(c2ccccc2)S(=O)CC(=O)NO

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

InChI 1/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)/f/h16H

InChI_3D 1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)/t20-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,11,12,13,15,16,17,19,18,20/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11s12;s13;d13;;s16;s14s15d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s16;s19;/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;1.732,5.7604,0;.866,5.2604,0;0,3.7604,0;1.732,6.7604,0;2.5981,5.2604,0;-.866,5.2604,0;2.5981,7.2604,0;0,4.7604,0;0,-.5,0;-4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-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;2.5981,7.7604,0;

Duplicates DB08925_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08925_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08925_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08925_s0.sdf

Formula	C₁₅H₁₅NO₃S
MW	289.35
InChIKey	CGNMLOKEMNBUAI-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	3.2867
PSA	85.61
MR	77.5177
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.81372
PM7_Total_Energy_ev	-3291.31635
PM7_Electronic_Energy_ev	-22981.80449
PM7_Dipole_Debye	4.47446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	286.59
PM7_COSMO_Volue_cubic_ang	342.38
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.481
PM7_Global_Hardness_ev	4.2405
PM7_Global_Softness_ev	0.23582124749439926
PM7_Chemical_Potential_ev	-4.5455
PM7_Electronigativity_ev	4.5455
PM7_Back_Donation_Energy_ev	-1.060125
PM7_Electrophilicity_ev	2.4362186357740834
OPENEYE_Name	2-[(~{R})-benzhydrylsulfinyl]ethanehydroxamic acid
SMILES	c1ccc(cc1)C(c2ccccc2)S(=O)CC(=O)NO
Canonical_SMILES	ONC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1
InChI	1/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)/f/h16H
InChI_3D	1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)/t20-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,11,12,13,15,16,17,19,18,20/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s11s12;s13;d13;;s16;s14s15d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s16;s19;/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;1.732,5.7604,0;.866,5.2604,0;0,3.7604,0;1.732,6.7604,0;2.5981,5.2604,0;-.866,5.2604,0;2.5981,7.2604,0;0,4.7604,0;0,-.5,0;-4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-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;2.5981,7.7604,0;
Duplicates	DB08925_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08925_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08925_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08925_s0.sdf