CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08773 (8403)

Formula C₁₄H₁₀O₂S

MW 242.29

InChIKey MDGWZLQPNOETLH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

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 2.97

logP 3.9795

PSA 68.7

MR 71.307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.30052

PM7_Total_Energy_ev -2621.56752

PM7_Electronic_Energy_ev -15430.65774

PM7_Dipole_Debye 1.55136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 256.85

PM7_COSMO_Volue_cubic_ang 273.22

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 2.8102122044191757

OPENEYE_Name 2-(4-hydroxyphenyl)benzothiophen-6-ol

SMILES c1cc(cc2c1cc(s2)c3ccc(cc3)O)O

Canonical_SMILES Oc1ccc(cc1)c1sc2c(c1)ccc(c2)O

InChI 1/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H

InChI_3D 1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H

AuxInfo 1/0/N:2,3,1,5,6,4,7,8,10,9,11,12,14,13,15,16,17/E:(1,2)(4,5)/rA:27nCCCCCCCCCCCCCCOOSHHHHHHHHHH/rB:;;d1;d2;s3;;;s1s7;s2d3;s5d6;s4d8;s8d9;d7s10;s11;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:.868,-.4978,0;4.7832,1.3699,0;4.7834,-.3651,0;;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.2962,.5025,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4327,-.2506,0;6.0371,1.8037,0;6.0373,-.7988,0;2.8483,-.788,0;.868,2.0138,0;7.5462,.9356,0;-1.2998,1.252,0;

Duplicates DB08773

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08773.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08773.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08773.sdf

Formula	C₁₄H₁₀O₂S
MW	242.29
InChIKey	MDGWZLQPNOETLH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
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	2.97
logP	3.9795
PSA	68.7
MR	71.307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.30052
PM7_Total_Energy_ev	-2621.56752
PM7_Electronic_Energy_ev	-15430.65774
PM7_Dipole_Debye	1.55136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	256.85
PM7_COSMO_Volue_cubic_ang	273.22
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	2.8102122044191757
OPENEYE_Name	2-(4-hydroxyphenyl)benzothiophen-6-ol
SMILES	c1cc(cc2c1cc(s2)c3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)c1sc2c(c1)ccc(c2)O
InChI	1/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
InChI_3D	1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H
AuxInfo	1/0/N:2,3,1,5,6,4,7,8,10,9,11,12,14,13,15,16,17/E:(1,2)(4,5)/rA:27nCCCCCCCCCCCCCCOOSHHHHHHHHHH/rB:;;d1;d2;s3;;;s1s7;s2d3;s5d6;s4d8;s8d9;d7s10;s11;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;/rC:.868,-.4978,0;4.7832,1.3699,0;4.7834,-.3651,0;;5.7884,1.3699,0;5.7886,-.3651,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;7.2962,.5025,0;-.8675,1.5032,0;2.6938,1.3169,0;.8677,-.9978,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4327,-.2506,0;6.0371,1.8037,0;6.0373,-.7988,0;2.8483,-.788,0;.868,2.0138,0;7.5462,.9356,0;-1.2998,1.252,0;
Duplicates	DB08773
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08773.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08773.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08773.sdf