CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06499_s0 (5886)

Formula C₁₇H₁₄O₃

MW 266.3

InChIKey ODZUWQAFWMLWCF-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.2879

PSA 50.44

MR 78.0018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.84791

PM7_Total_Energy_ev -3162.17319

PM7_Electronic_Energy_ev -21351.86935

PM7_Dipole_Debye 1.99184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.555

PM7_COSMO_Area_square_ang 287.56

PM7_COSMO_Volue_cubic_ang 318.41

PM7_Electron_Affinity_ev 0.555

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.665883815551537

OPENEYE_Name (2~{S})-2-(3-phenylbenzofuran-7-yl)propanoic acid

SMILES c1ccc(cc1)c2coc3c2cccc3C(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](c1cccc2c1occ2c1ccccc1)C

InChI 1/C17H14O3/c1-11(17(18)19)13-8-5-9-14-15(10-20-16(13)14)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H14O3/c1-11(17(18)19)13-8-5-9-14-15(10-20-16(13)14)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,6,7,8,5,9,17,11,13,10,12,14,15,18,20,19/E:(3,4)(6,7)(18,19)/F:16,1,2,3,4,6,7,8,5,9,17,11,13,10,12,14,15,20,18,19/E:(3,4)(6,7)/rA:34cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d6s7;d9s10s11;d8;d10s13;;;s13s15s16;d15;s9s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s20;/rC:3.6239,-3.1756,0;2.6452,-2.9705,0;4.2953,-2.4344,0;;.868,-.4978,0;2.3346,-2.0145,0;3.9847,-1.4784,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;3.0028,-1.2636,0;2.6938,-.3125,0;.868,1.5138,0;1.736,1.0058,0;.868,3.5138,0;1.868,2.5138,0;.868,2.5138,0;.002,4.0138,0;2.6938,1.3169,0;1.734,4.0138,0;3.7784,-3.6511,0;2.3111,-3.3425,0;4.7842,-2.5391,0;-.4327,-.2506,0;.8677,-.9978,0;1.8452,-1.9119,0;4.3204,-1.1078,0;-.4337,1.2545,0;3.7858,.5023,0;1.868,3.0138,0;1.868,2.0138,0;2.368,2.5138,0;.368,2.5138,0;1.734,4.5138,0;

Duplicates DB06499_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06499_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06499_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06499_s0.sdf

Formula	C₁₇H₁₄O₃
MW	266.3
InChIKey	ODZUWQAFWMLWCF-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.2879
PSA	50.44
MR	78.0018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.84791
PM7_Total_Energy_ev	-3162.17319
PM7_Electronic_Energy_ev	-21351.86935
PM7_Dipole_Debye	1.99184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.555
PM7_COSMO_Area_square_ang	287.56
PM7_COSMO_Volue_cubic_ang	318.41
PM7_Electron_Affinity_ev	0.555
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.665883815551537
OPENEYE_Name	(2~{S})-2-(3-phenylbenzofuran-7-yl)propanoic acid
SMILES	c1ccc(cc1)c2coc3c2cccc3C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](c1cccc2c1occ2c1ccccc1)C
InChI	1/C17H14O3/c1-11(17(18)19)13-8-5-9-14-15(10-20-16(13)14)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H14O3/c1-11(17(18)19)13-8-5-9-14-15(10-20-16(13)14)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,6,7,8,5,9,17,11,13,10,12,14,15,18,20,19/E:(3,4)(6,7)(18,19)/F:16,1,2,3,4,6,7,8,5,9,17,11,13,10,12,14,15,20,18,19/E:(3,4)(6,7)/rA:34cCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d6s7;d9s10s11;d8;d10s13;;;s13s15s16;d15;s9s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s20;/rC:3.6239,-3.1756,0;2.6452,-2.9705,0;4.2953,-2.4344,0;;.868,-.4978,0;2.3346,-2.0145,0;3.9847,-1.4784,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;3.0028,-1.2636,0;2.6938,-.3125,0;.868,1.5138,0;1.736,1.0058,0;.868,3.5138,0;1.868,2.5138,0;.868,2.5138,0;.002,4.0138,0;2.6938,1.3169,0;1.734,4.0138,0;3.7784,-3.6511,0;2.3111,-3.3425,0;4.7842,-2.5391,0;-.4327,-.2506,0;.8677,-.9978,0;1.8452,-1.9119,0;4.3204,-1.1078,0;-.4337,1.2545,0;3.7858,.5023,0;1.868,3.0138,0;1.868,2.0138,0;2.368,2.5138,0;.368,2.5138,0;1.734,4.5138,0;
Duplicates	DB06499_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06499_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06499_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06499_s0.sdf