CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02055 (2310)

Formula C₁₀H₁₅NO₂S

MW 213.29

InChIKey IPRJXAGUEGOFGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.2367

PSA 54.55

MR 56.7587

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.03933

PM7_Total_Energy_ev -2384.21444

PM7_Electronic_Energy_ev -14207.4803

PM7_Dipole_Debye 6.13158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.688

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 242.42

PM7_COSMO_Volue_cubic_ang 262.87

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 9.688

PM7_Energy_Gap_ev 9.132

PM7_Global_Hardness_ev 4.566

PM7_Global_Softness_ev 0.21901007446342532

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -1.1415

PM7_Electrophilicity_ev 2.8728519491896627

OPENEYE_Name ~{N}-butylbenzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)NCCCC

Canonical_SMILES CCCCNS(=O)(=O)c1ccccc1

InChI 1/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3

InChI_3D 1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,10,6,11,12,13,14/E:(5,6)(7,8)(12,13)/CRV:14.6/rA:29nCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;;;s6s11d12d13;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;1.7321,5.0104,0;.866,4.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,5.5774,0;3.2141,6.4434,0;3.8971,6.2604,0;2.3481,5.9434,0;2.8481,5.0774,0;1.4821,5.4434,0;1.9821,4.5774,0;.616,4.9434,0;1.116,4.0774,0;-.433,4.2604,0;

Duplicates DB02055

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02055.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02055.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02055.sdf

Formula	C₁₀H₁₅NO₂S
MW	213.29
InChIKey	IPRJXAGUEGOFGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.2367
PSA	54.55
MR	56.7587
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.03933
PM7_Total_Energy_ev	-2384.21444
PM7_Electronic_Energy_ev	-14207.4803
PM7_Dipole_Debye	6.13158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.688
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	242.42
PM7_COSMO_Volue_cubic_ang	262.87
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	9.688
PM7_Energy_Gap_ev	9.132
PM7_Global_Hardness_ev	4.566
PM7_Global_Softness_ev	0.21901007446342532
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-1.1415
PM7_Electrophilicity_ev	2.8728519491896627
OPENEYE_Name	~{N}-butylbenzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)NCCCC
Canonical_SMILES	CCCCNS(=O)(=O)c1ccccc1
InChI	1/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
InChI_3D	1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,10,6,11,12,13,14/E:(5,6)(7,8)(12,13)/CRV:14.6/rA:29nCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;;;s6s11d12d13;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4641,6.0104,0;2.5981,5.5104,0;1.7321,5.0104,0;.866,4.5104,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7141,5.5774,0;3.2141,6.4434,0;3.8971,6.2604,0;2.3481,5.9434,0;2.8481,5.0774,0;1.4821,5.4434,0;1.9821,4.5774,0;.616,4.9434,0;1.116,4.0774,0;-.433,4.2604,0;
Duplicates	DB02055
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02055.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02055.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02055.sdf