CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00870_s0 (1001)

Formula C₁₄H₁₂O₃S

MW 260.31

InChIKey MDKGKXOCJGEUJW-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.1672

PSA 82.61

MR 70.5453

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.0439

PM7_Total_Energy_ev -2943.94502

PM7_Electronic_Energy_ev -18084.11241

PM7_Dipole_Debye 2.20474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 276.85

PM7_COSMO_Volue_cubic_ang 300.4

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 8.167

PM7_Global_Hardness_ev 4.0835

PM7_Global_Softness_ev 0.24488796375658137

PM7_Chemical_Potential_ev -5.1605

PM7_Electronigativity_ev 5.1605

PM7_Back_Donation_Energy_ev -1.020875

PM7_Electrophilicity_ev 3.2607763254561037

OPENEYE_Name (2~{R})-2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid

SMILES c1cc(sc1)C(=O)c2ccc(cc2)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@@H](c1ccc(cc1)C(=O)c1cccs1)C

InChI 1/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/t9-/m1/s1

AuxInfo 1/1/N:13,1,6,4,5,2,3,7,14,9,8,10,11,12,15,16,17,18/E:(4,5)(6,7)(16,17)/F:13,1,6,4,5,2,3,7,14,9,8,10,11,12,15,17,16,18/E:(4,5)(6,7)/rA:30cCCCCCCCCCCCCCCOOOSHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8s10;;;s9s12s13;d11;d12;s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s17;/rC:;1.7299,2.9054,0;3.4265,2.5423,0;1.9403,3.8883,0;3.6368,3.5252,0;1.0015,0,0;-.3065,.9518,0;2.4741,2.2373,0;2.8948,4.2032,0;1.3133,.9518,0;2.2648,1.2595,0;3.3134,6.1589,0;4.082,4.9718,0;3.1041,5.1811,0;3.007,.5893,0;2.5712,6.8291,0;4.2649,6.4666,0;.5008,1.5426,0;-.2944,-.4041,0;1.2544,2.7508,0;3.7971,2.2066,0;1.5682,4.2223,0;4.113,3.6776,0;1.2949,-.4049,0;-.7821,1.1061,0;4.1866,5.4607,0;3.9773,4.4829,0;4.5709,4.8672,0;2.6152,5.2857,0;4.3695,6.9555,0;

Duplicates DB00870_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00870_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00870_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00870_s0.sdf

Formula	C₁₄H₁₂O₃S
MW	260.31
InChIKey	MDKGKXOCJGEUJW-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.1672
PSA	82.61
MR	70.5453
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.0439
PM7_Total_Energy_ev	-2943.94502
PM7_Electronic_Energy_ev	-18084.11241
PM7_Dipole_Debye	2.20474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	276.85
PM7_COSMO_Volue_cubic_ang	300.4
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	8.167
PM7_Global_Hardness_ev	4.0835
PM7_Global_Softness_ev	0.24488796375658137
PM7_Chemical_Potential_ev	-5.1605
PM7_Electronigativity_ev	5.1605
PM7_Back_Donation_Energy_ev	-1.020875
PM7_Electrophilicity_ev	3.2607763254561037
OPENEYE_Name	(2~{R})-2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid
SMILES	c1cc(sc1)C(=O)c2ccc(cc2)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H](c1ccc(cc1)C(=O)c1cccs1)C
InChI	1/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/t9-/m1/s1
AuxInfo	1/1/N:13,1,6,4,5,2,3,7,14,9,8,10,11,12,15,16,17,18/E:(4,5)(6,7)(16,17)/F:13,1,6,4,5,2,3,7,14,9,8,10,11,12,15,17,16,18/E:(4,5)(6,7)/rA:30cCCCCCCCCCCCCCCOOOSHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s8s10;;;s9s12s13;d11;d12;s12;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s17;/rC:;1.7299,2.9054,0;3.4265,2.5423,0;1.9403,3.8883,0;3.6368,3.5252,0;1.0015,0,0;-.3065,.9518,0;2.4741,2.2373,0;2.8948,4.2032,0;1.3133,.9518,0;2.2648,1.2595,0;3.3134,6.1589,0;4.082,4.9718,0;3.1041,5.1811,0;3.007,.5893,0;2.5712,6.8291,0;4.2649,6.4666,0;.5008,1.5426,0;-.2944,-.4041,0;1.2544,2.7508,0;3.7971,2.2066,0;1.5682,4.2223,0;4.113,3.6776,0;1.2949,-.4049,0;-.7821,1.1061,0;4.1866,5.4607,0;3.9773,4.4829,0;4.5709,4.8672,0;2.6152,5.2857,0;4.3695,6.9555,0;
Duplicates	DB00870_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00870_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00870_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00870_s0.sdf