CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07477 (6926)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey QRZAKQDHEVVFRX-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 2.91

logP 2.9807

PSA 37.3

MR 63.4228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.3751

PM7_Total_Energy_ev -2472.19441

PM7_Electronic_Energy_ev -14434.75248

PM7_Dipole_Debye 1.67588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.271

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 249.88

PM7_COSMO_Volue_cubic_ang 263.49

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 9.271

PM7_Energy_Gap_ev 8.926

PM7_Global_Hardness_ev 4.463

PM7_Global_Softness_ev 0.22406453058480844

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -1.11575

PM7_Electrophilicity_ev 2.5898346403764285

OPENEYE_Name 2-(4-phenylphenyl)acetic acid

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

Canonical_SMILES OC(=O)Cc1ccc(cc1)c1ccccc1

InChI 1/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)/f/h15H

InChI_3D 1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,14,12,10,11,13,15,16/E:(2,3)(4,5)(6,7)(8,9)(15,16)/F:1,2,3,4,5,8,9,6,7,14,12,10,11,13,16,15/E:(2,3)(4,5)(6,7)(8,9)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12s13;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/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;0,7.0208,0;0,6.0208,0;.866,7.5208,0;-.866,7.5208,0;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;-.5,6.0208,0;.5,6.0208,0;-.866,8.0208,0;

Duplicates DB07477

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07477.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07477.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07477.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	QRZAKQDHEVVFRX-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	2.91
logP	2.9807
PSA	37.3
MR	63.4228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.3751
PM7_Total_Energy_ev	-2472.19441
PM7_Electronic_Energy_ev	-14434.75248
PM7_Dipole_Debye	1.67588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.271
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	249.88
PM7_COSMO_Volue_cubic_ang	263.49
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	9.271
PM7_Energy_Gap_ev	8.926
PM7_Global_Hardness_ev	4.463
PM7_Global_Softness_ev	0.22406453058480844
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-1.11575
PM7_Electrophilicity_ev	2.5898346403764285
OPENEYE_Name	2-(4-phenylphenyl)acetic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CC(=O)O
Canonical_SMILES	OC(=O)Cc1ccc(cc1)c1ccccc1
InChI	1/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)/f/h15H
InChI_3D	1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,14,12,10,11,13,15,16/E:(2,3)(4,5)(6,7)(8,9)(15,16)/F:1,2,3,4,5,8,9,6,7,14,12,10,11,13,16,15/E:(2,3)(4,5)(6,7)(8,9)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7s10;s8d9;;s12s13;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s16;/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;0,7.0208,0;0,6.0208,0;.866,7.5208,0;-.866,7.5208,0;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;-.5,6.0208,0;.5,6.0208,0;-.866,8.0208,0;
Duplicates	DB07477
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07477.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07477.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07477.sdf