CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13212 (10940)

Formula C₁₉H₁₄O₅S

MW 354.38

InChIKey BELBBZDIHDAJOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 4.1894

PSA 92.21

MR 91.569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.03588

PM7_Total_Energy_ev -4174.85181

PM7_Electronic_Energy_ev -31653.54668

PM7_Dipole_Debye 5.58289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 326.08

PM7_COSMO_Volue_cubic_ang 385.31

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -5.13

PM7_Electronigativity_ev 5.13

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 3.0643805309734513

OPENEYE_Name 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]phenol

SMILES c1ccc2c(c1)C(OS2(=O)=O)(c3ccc(cc3)O)c4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1ccc(cc1)O

InChI 1/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H

InChI_3D 1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H

AuxInfo 1/0/N:1,2,3,12,4,5,6,7,8,9,10,11,13,14,16,17,15,18,19,23,24,20,21,22,25/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:25.6/rA:39nCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;s4d5;s6d7;d3;s8d9;s10d11;d12s15;s13s14s15;;;s19;s16;s17;s18d20d21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;/rC:;.0051,1.0055,0;.8635,-.5043,0;5.0723,-.7204,0;4.1948,-2.2172,0;2.557,-2.7373,0;.9768,-2.021,0;5.9395,-1.2288,0;5.062,-2.7256,0;2.1421,-3.6528,0;.5618,-2.9366,0;.8736,1.5067,0;4.2044,-1.2172,0;1.9723,-1.926,0;1.7359,-.0135,0;5.9387,-2.234,0;1.1424,-3.7571,0;1.7426,.9968,0;2.6947,-.3321,0;2.3048,2.2188,0;3.5748,1.7969,0;3.294,.4813,0;6.8014,-2.7397,0;.7296,-4.668,0;2.7055,1.3026,0;-.4343,-.2478,0;-.4273,1.2566,0;.8595,-1.0043,0;5.0749,-.2204,0;3.7598,-2.4636,0;3.0546,-2.6876,0;.6862,-1.6142,0;6.3734,-.9804,0;5.0572,-3.2255,0;2.4345,-4.0584,0;.0641,-2.9841,0;.8754,2.0067,0;7.236,-2.4926,0;1.0208,-5.0744,0;

Duplicates DB13212

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13212.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13212.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13212.sdf

Formula	C₁₉H₁₄O₅S
MW	354.38
InChIKey	BELBBZDIHDAJOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	4.1894
PSA	92.21
MR	91.569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.03588
PM7_Total_Energy_ev	-4174.85181
PM7_Electronic_Energy_ev	-31653.54668
PM7_Dipole_Debye	5.58289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	326.08
PM7_COSMO_Volue_cubic_ang	385.31
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-5.13
PM7_Electronigativity_ev	5.13
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	3.0643805309734513
OPENEYE_Name	4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]phenol
SMILES	c1ccc2c(c1)C(OS2(=O)=O)(c3ccc(cc3)O)c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1ccc(cc1)O
InChI	1/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H
InChI_3D	1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H
AuxInfo	1/0/N:1,2,3,12,4,5,6,7,8,9,10,11,13,14,16,17,15,18,19,23,24,20,21,22,25/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:25.6/rA:39nCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;s4d5;s6d7;d3;s8d9;s10d11;d12s15;s13s14s15;;;s19;s16;s17;s18d20d21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;/rC:;.0051,1.0055,0;.8635,-.5043,0;5.0723,-.7204,0;4.1948,-2.2172,0;2.557,-2.7373,0;.9768,-2.021,0;5.9395,-1.2288,0;5.062,-2.7256,0;2.1421,-3.6528,0;.5618,-2.9366,0;.8736,1.5067,0;4.2044,-1.2172,0;1.9723,-1.926,0;1.7359,-.0135,0;5.9387,-2.234,0;1.1424,-3.7571,0;1.7426,.9968,0;2.6947,-.3321,0;2.3048,2.2188,0;3.5748,1.7969,0;3.294,.4813,0;6.8014,-2.7397,0;.7296,-4.668,0;2.7055,1.3026,0;-.4343,-.2478,0;-.4273,1.2566,0;.8595,-1.0043,0;5.0749,-.2204,0;3.7598,-2.4636,0;3.0546,-2.6876,0;.6862,-1.6142,0;6.3734,-.9804,0;5.0572,-3.2255,0;2.4345,-4.0584,0;.0641,-2.9841,0;.8754,2.0067,0;7.236,-2.4926,0;1.0208,-5.0744,0;
Duplicates	DB13212
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13212.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13212.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13212.sdf