CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08718 (8341)

Formula C₁₂H₁₂O₂S

MW 220.29

InChIKey VXLXQOMDQVQQLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.3887

PSA 68.7

MR 63.574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.86082

PM7_Total_Energy_ev -2402.93926

PM7_Electronic_Energy_ev -14276.36192

PM7_Dipole_Debye 2.01179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 241.7

PM7_COSMO_Volue_cubic_ang 262.92

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.542049152946791

OPENEYE_Name 4-(3-ethyl-2-thienyl)benzene-1,2-diol

SMILES c1cc(c(cc1c2c(ccs2)CC)O)O

Canonical_SMILES CCc1ccsc1c1ccc(c(c1)O)O

InChI 1/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3

InChI_3D 1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3

AuxInfo 1/0/N:11,12,1,2,3,5,4,7,6,8,9,10,13,14,15/rA:27nCCCCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;s6d7;;s7s11;s8;s9;s5s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s14;/rC:2.4755,2.2371,0;3.4257,2.5489,0;;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;1.0015,0,0;4.1727,1.8763,0;3.9696,.8919,0;1.3133,.9518,0;2.1751,-1.6195,0;1.5883,-.8097,0;5.1228,2.1882,0;4.7128,.2228,0;.5008,1.5426,0;2.1039,2.5716,0;3.5289,3.0381,0;-.2944,-.4041,0;2.9065,.0981,0;-.7821,1.1061,0;2.58,-1.326,0;1.7703,-1.9129,0;2.4685,-2.0243,0;1.1834,-1.1031,0;1.9932,-.5163,0;5.2253,2.6776,0;5.1883,.3774,0;

Duplicates DB08718

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08718.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08718.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08718.sdf

Formula	C₁₂H₁₂O₂S
MW	220.29
InChIKey	VXLXQOMDQVQQLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.3887
PSA	68.7
MR	63.574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.86082
PM7_Total_Energy_ev	-2402.93926
PM7_Electronic_Energy_ev	-14276.36192
PM7_Dipole_Debye	2.01179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	241.7
PM7_COSMO_Volue_cubic_ang	262.92
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.542049152946791
OPENEYE_Name	4-(3-ethyl-2-thienyl)benzene-1,2-diol
SMILES	c1cc(c(cc1c2c(ccs2)CC)O)O
Canonical_SMILES	CCc1ccsc1c1ccc(c(c1)O)O
InChI	1/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3
InChI_3D	1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3
AuxInfo	1/0/N:11,12,1,2,3,5,4,7,6,8,9,10,13,14,15/rA:27nCCCCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;s6d7;;s7s11;s8;s9;s5s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s14;/rC:2.4755,2.2371,0;3.4257,2.5489,0;;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;1.0015,0,0;4.1727,1.8763,0;3.9696,.8919,0;1.3133,.9518,0;2.1751,-1.6195,0;1.5883,-.8097,0;5.1228,2.1882,0;4.7128,.2228,0;.5008,1.5426,0;2.1039,2.5716,0;3.5289,3.0381,0;-.2944,-.4041,0;2.9065,.0981,0;-.7821,1.1061,0;2.58,-1.326,0;1.7703,-1.9129,0;2.4685,-2.0243,0;1.1834,-1.1031,0;1.9932,-.5163,0;5.2253,2.6776,0;5.1883,.3774,0;
Duplicates	DB08718
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08718.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08718.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08718.sdf