CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02434 (2704)

Formula C₈H₁₀O₂S

MW 170.23

InChIKey VYTXLSQVYGNWLV-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.1554

PSA 65.54

MR 45.4778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.86015

PM7_Total_Energy_ev -1885.28872

PM7_Electronic_Energy_ev -9471.86298

PM7_Dipole_Debye 1.61644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 194.19

PM7_COSMO_Volue_cubic_ang 204.91

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.569451501949094

OPENEYE_Name 4-(2-thienyl)butanoic acid

SMILES c1cc(sc1)CCCC(=O)O

Canonical_SMILES OC(=O)CCCc1cccs1

InChI 1/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)

AuxInfo 1/1/N:8,1,6,2,7,3,4,5,9,10,11/E:(9,10)/F:8,1,6,2,7,3,4,5,10,9,11/rA:21nCCCCCCCCOOSHHHHHHHHHH/rB:s1;d1;d2;;s4;s5;s6s7;d5;s5;s3s4;s1;s2;s3;s6;s6;s7;s7;s8;s8;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.1193,2.1825,0;2.2648,1.2595,0;4.1678,1.8749,0;3.2163,1.5672,0;5.8615,1.5124,0;5.3285,3.1604,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;4.3216,1.3991,0;4.0139,2.3506,0;3.0624,2.0429,0;3.3701,1.0914,0;5.8043,3.3142,0;

Duplicates DB02434

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02434.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02434.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02434.sdf

Formula	C₈H₁₀O₂S
MW	170.23
InChIKey	VYTXLSQVYGNWLV-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.1554
PSA	65.54
MR	45.4778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.86015
PM7_Total_Energy_ev	-1885.28872
PM7_Electronic_Energy_ev	-9471.86298
PM7_Dipole_Debye	1.61644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	194.19
PM7_COSMO_Volue_cubic_ang	204.91
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.569451501949094
OPENEYE_Name	4-(2-thienyl)butanoic acid
SMILES	c1cc(sc1)CCCC(=O)O
Canonical_SMILES	OC(=O)CCCc1cccs1
InChI	1/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H10O2S/c9-8(10)5-1-3-7-4-2-6-11-7/h2,4,6H,1,3,5H2,(H,9,10)
AuxInfo	1/1/N:8,1,6,2,7,3,4,5,9,10,11/E:(9,10)/F:8,1,6,2,7,3,4,5,10,9,11/rA:21nCCCCCCCCOOSHHHHHHHHHH/rB:s1;d1;d2;;s4;s5;s6s7;d5;s5;s3s4;s1;s2;s3;s6;s6;s7;s7;s8;s8;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.1193,2.1825,0;2.2648,1.2595,0;4.1678,1.8749,0;3.2163,1.5672,0;5.8615,1.5124,0;5.3285,3.1604,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;4.3216,1.3991,0;4.0139,2.3506,0;3.0624,2.0429,0;3.3701,1.0914,0;5.8043,3.3142,0;
Duplicates	DB02434
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02434.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02434.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02434.sdf