CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04779 (5112)

Formula C₁₀H₁₃NO₄S₂

MW 275.34

InChIKey VZFUNHITNWTQFU-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.1959

PSA 109.64

MR 68.7258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.68881

PM7_Total_Energy_ev -3123.13001

PM7_Electronic_Energy_ev -18806.71094

PM7_Dipole_Debye 4.34219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -0.764

PM7_COSMO_Area_square_ang 285.22

PM7_COSMO_Volue_cubic_ang 305.52

PM7_Electron_Affinity_ev 0.764

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 2.89725103030303

OPENEYE_Name ethyl (1~{Z})-2-phenyl-~{N}-sulfooxy-ethanimidothioate

SMILES c1ccc(cc1)CC(=NOS(=O)(=O)O)SCC

Canonical_SMILES CCS/C(=NOS(=O)(=O)O)/Cc1ccccc1

InChI 1/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/f/h12H

InChI_3D 1S/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-

AuxInfo 1/1/N:8,10,1,2,3,4,5,9,6,7,11,12,13,14,15,16,17/E:(4,5)(6,7)(12,13,14)/F:8,10,1,2,3,4,5,9,6,7,11,14,12,13,15,16,17/E:(4,5)(6,7)(13,14)/CRV:17.6/rA:30nCCCCCCCCCCNOOOOSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;w7;;;;s11;s7s10;d12d13s14s15;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;.866,4.5104,0;1.2321,6.8764,0;2.232,5.1444,0;2.5981,6.5104,0;.866,5.5104,0;-.866,4.5104,0;1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,3.9434,0;-2.3481,3.0774,0;-3.0311,3.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,3.5774,0;-1.9821,4.4434,0;2.5981,7.0104,0;

Duplicates DB04779

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04779.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04779.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04779.sdf

Formula	C₁₀H₁₃NO₄S₂
MW	275.34
InChIKey	VZFUNHITNWTQFU-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.1959
PSA	109.64
MR	68.7258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.68881
PM7_Total_Energy_ev	-3123.13001
PM7_Electronic_Energy_ev	-18806.71094
PM7_Dipole_Debye	4.34219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-0.764
PM7_COSMO_Area_square_ang	285.22
PM7_COSMO_Volue_cubic_ang	305.52
PM7_Electron_Affinity_ev	0.764
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	2.89725103030303
OPENEYE_Name	ethyl (1~{Z})-2-phenyl-~{N}-sulfooxy-ethanimidothioate
SMILES	c1ccc(cc1)CC(=NOS(=O)(=O)O)SCC
Canonical_SMILES	CCS/C(=NOS(=O)(=O)O)/Cc1ccccc1
InChI	1/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/f/h12H
InChI_3D	1S/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-
AuxInfo	1/1/N:8,10,1,2,3,4,5,9,6,7,11,12,13,14,15,16,17/E:(4,5)(6,7)(12,13,14)/F:8,10,1,2,3,4,5,9,6,7,11,14,12,13,15,16,17/E:(4,5)(6,7)(13,14)/CRV:17.6/rA:30nCCCCCCCCCCNOOOOSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6s7;s8;w7;;;;s11;s7s10;d12d13s14s15;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;.866,4.5104,0;1.2321,6.8764,0;2.232,5.1444,0;2.5981,6.5104,0;.866,5.5104,0;-.866,4.5104,0;1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,3.9434,0;-2.3481,3.0774,0;-3.0311,3.2604,0;-.5,3.0104,0;.5,3.0104,0;-1.4821,3.5774,0;-1.9821,4.4434,0;2.5981,7.0104,0;
Duplicates	DB04779
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04779.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04779.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04779.sdf