CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01600_s0 (1827)

Formula C₁₄H₁₂O₃S

MW 260.31

InChIKey GUHPRPJDBZHYCJ-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 2.48

logP 3.1672

PSA 82.61

MR 70.5453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.56215

PM7_Total_Energy_ev -2943.97547

PM7_Electronic_Energy_ev -17971.41866

PM7_Dipole_Debye 2.54216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 277.18

PM7_COSMO_Volue_cubic_ang 300.75

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -5.2415

PM7_Electronigativity_ev 5.2415

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 3.364766962645438

OPENEYE_Name (2~{S})-2-(5-benzoyl-2-thienyl)propanoic acid

SMILES c1ccc(cc1)C(=O)c2ccc(s2)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@@H](c1ccc(s1)C(=O)c1ccccc1)C

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

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

AuxInfo 1/1/N:13,1,2,3,4,5,7,6,14,8,10,9,11,12,15,16,17,18/E:(3,4)(5,6)(16,17)/F:13,1,2,3,4,5,7,6,14,8,10,9,11,12,15,17,16,18/E:(3,4)(5,6)/rA:30cCCCCCCCCCCCCCCOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s8s9;;;s10s12s13;d11;d12;s12;s9s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s17;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;-.7233,2.9158,0;-2.4202,2.5543,0;;1.0015,0,0;-1.466,2.2385,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;1.9571,2.211,0;3.2163,1.5672,0;2.2648,1.2595,0;-2.0006,.591,0;2.6273,2.9532,0;.9792,2.4203,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;-.2472,2.7629,0;-2.7926,2.2207,0;-.2944,-.4041,0;1.2949,-.4049,0;3.3701,1.0914,0;3.692,1.721,0;3.0624,2.0429,0;2.4186,.7837,0;.8254,2.896,0;

Duplicates DB01600_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01600_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01600_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01600_s0.sdf

Formula	C₁₄H₁₂O₃S
MW	260.31
InChIKey	GUHPRPJDBZHYCJ-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	2.48
logP	3.1672
PSA	82.61
MR	70.5453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.56215
PM7_Total_Energy_ev	-2943.97547
PM7_Electronic_Energy_ev	-17971.41866
PM7_Dipole_Debye	2.54216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	277.18
PM7_COSMO_Volue_cubic_ang	300.75
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-5.2415
PM7_Electronigativity_ev	5.2415
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	3.364766962645438
OPENEYE_Name	(2~{S})-2-(5-benzoyl-2-thienyl)propanoic acid
SMILES	c1ccc(cc1)C(=O)c2ccc(s2)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@@H](c1ccc(s1)C(=O)c1ccccc1)C
InChI	1/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)/t9-/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,5,7,6,14,8,10,9,11,12,15,16,17,18/E:(3,4)(5,6)(16,17)/F:13,1,2,3,4,5,7,6,14,8,10,9,11,12,15,17,16,18/E:(3,4)(5,6)/rA:30cCCCCCCCCCCCCCCOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s8s9;;;s10s12s13;d11;d12;s12;s9s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s17;/rC:-1.8848,4.2048,0;-.9327,3.8989,0;-2.6296,3.5375,0;-.7233,2.9158,0;-2.4202,2.5543,0;;1.0015,0,0;-1.466,2.2385,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;1.9571,2.211,0;3.2163,1.5672,0;2.2648,1.2595,0;-2.0006,.591,0;2.6273,2.9532,0;.9792,2.4203,0;.5008,1.5426,0;-1.989,4.6938,0;-.5617,4.2342,0;-3.105,3.6925,0;-.2472,2.7629,0;-2.7926,2.2207,0;-.2944,-.4041,0;1.2949,-.4049,0;3.3701,1.0914,0;3.692,1.721,0;3.0624,2.0429,0;2.4186,.7837,0;.8254,2.896,0;
Duplicates	DB01600_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01600_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01600_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01600_s0.sdf