CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08981 (8610)

Formula C₁₆H₁₄O₃

MW 254.28

InChIKey ZPAKPRAICRBAOD-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 2.56

logP 3.4011

PSA 54.37

MR 73.4583

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.97444

PM7_Total_Energy_ev -3040.24741

PM7_Electronic_Energy_ev -18693.88605

PM7_Dipole_Debye 2.29305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 291.09

PM7_COSMO_Volue_cubic_ang 309.01

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -5.2485

PM7_Electronigativity_ev 5.2485

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 3.1790827755337565

OPENEYE_Name 4-oxo-4-(4-phenylphenyl)butanoic acid

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

Canonical_SMILES O=C(c1ccc(cc1)c1ccccc1)CCC(=O)O

InChI 1/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,15,16,10,11,12,13,14,17,18,19/E:(2,3)(4,5)(6,7)(8,9)(18,19)/F:1,2,3,4,5,6,7,8,9,15,16,10,11,12,13,14,17,19,18/E:(2,3)(4,5)(6,7)(8,9)/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;;s13;s14s15;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s19;/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;0,6.0208,0;-2.5981,7.5208,0;-.866,6.5208,0;-1.7321,7.0208,0;.866,6.5208,0;-2.5981,8.5208,0;-3.4641,7.0208,0;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;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.116,6.0878,0;-.616,6.9538,0;-1.4821,7.4538,0;-1.9821,6.5878,0;-3.8971,7.2708,0;

Duplicates DB08981

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08981.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08981.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08981.sdf

Formula	C₁₆H₁₄O₃
MW	254.28
InChIKey	ZPAKPRAICRBAOD-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	2.56
logP	3.4011
PSA	54.37
MR	73.4583
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.97444
PM7_Total_Energy_ev	-3040.24741
PM7_Electronic_Energy_ev	-18693.88605
PM7_Dipole_Debye	2.29305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	291.09
PM7_COSMO_Volue_cubic_ang	309.01
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-5.2485
PM7_Electronigativity_ev	5.2485
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	3.1790827755337565
OPENEYE_Name	4-oxo-4-(4-phenylphenyl)butanoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)CCC(=O)O
Canonical_SMILES	O=C(c1ccc(cc1)c1ccccc1)CCC(=O)O
InChI	1/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,15,16,10,11,12,13,14,17,18,19/E:(2,3)(4,5)(6,7)(8,9)(18,19)/F:1,2,3,4,5,6,7,8,9,15,16,10,11,12,13,14,17,19,18/E:(2,3)(4,5)(6,7)(8,9)/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;s12;;s13;s14s15;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s19;/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;0,6.0208,0;-2.5981,7.5208,0;-.866,6.5208,0;-1.7321,7.0208,0;.866,6.5208,0;-2.5981,8.5208,0;-3.4641,7.0208,0;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;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.116,6.0878,0;-.616,6.9538,0;-1.4821,7.4538,0;-1.9821,6.5878,0;-3.8971,7.2708,0;
Duplicates	DB08981
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08981.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08981.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08981.sdf