CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02047 (2302)

Formula C₁₅H₁₄O₂

MW 226.27

InChIKey JALUUBQFLPUJMY-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 3.34

logP 3.5417

PSA 37.3

MR 68.2298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.26634

PM7_Total_Energy_ev -2622.13228

PM7_Electronic_Energy_ev -16223.82614

PM7_Dipole_Debye 1.7716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 263.24

PM7_COSMO_Volue_cubic_ang 282.96

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.92

PM7_Global_Hardness_ev 4.46

PM7_Global_Softness_ev 0.2242152466367713

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -1.115

PM7_Electrophilicity_ev 2.5668413677130046

OPENEYE_Name (2~{S})-2-(4-phenylphenyl)propanoic acid

SMILES c1ccc(cc1)c2ccc(cc2)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](c1ccc(cc1)c1ccccc1)C

InChI 1/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1

AuxInfo 1/1/N:14,1,2,3,4,5,8,9,6,7,15,12,10,11,13,16,17/E:(3,4)(5,6)(7,8)(9,10)(16,17)/F:14,1,2,3,4,5,8,9,6,7,15,12,10,11,13,17,16/E:(3,4)(5,6)(7,8)(9,10)/rA:31cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s12s13s14;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,7.7708,0;-1,6.7708,0;0,6.7708,0;.866,8.2708,0;-.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;-1,6.2708,0;-1,7.2708,0;-1.5,6.7708,0;.5,6.7708,0;-.866,8.7708,0;

Duplicates DB02047

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02047.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02047.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02047.sdf

Formula	C₁₅H₁₄O₂
MW	226.27
InChIKey	JALUUBQFLPUJMY-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	3.34
logP	3.5417
PSA	37.3
MR	68.2298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.26634
PM7_Total_Energy_ev	-2622.13228
PM7_Electronic_Energy_ev	-16223.82614
PM7_Dipole_Debye	1.7716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	263.24
PM7_COSMO_Volue_cubic_ang	282.96
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.92
PM7_Global_Hardness_ev	4.46
PM7_Global_Softness_ev	0.2242152466367713
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-1.115
PM7_Electrophilicity_ev	2.5668413677130046
OPENEYE_Name	(2~{S})-2-(4-phenylphenyl)propanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](c1ccc(cc1)c1ccccc1)C
InChI	1/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1
AuxInfo	1/1/N:14,1,2,3,4,5,8,9,6,7,15,12,10,11,13,16,17/E:(3,4)(5,6)(7,8)(9,10)(16,17)/F:14,1,2,3,4,5,8,9,6,7,15,12,10,11,13,17,16/E:(3,4)(5,6)(7,8)(9,10)/rA:31cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;;s12s13s14;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5079,0;-.8675,3.5079,0;.8675,4.5131,0;-.8675,4.5131,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;0,7.7708,0;-1,6.7708,0;0,6.7708,0;.866,8.2708,0;-.866,8.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,3.2573,0;-1.3002,3.2573,0;1.3012,4.7618,0;-1.3012,4.7618,0;-1,6.2708,0;-1,7.2708,0;-1.5,6.7708,0;.5,6.7708,0;-.866,8.7708,0;
Duplicates	DB02047
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02047.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02047.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02047.sdf