CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03588 (3868)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey PYHXGXCGESYPCW-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 2.77

logP 2.9031

PSA 37.3

MR 62.4738

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.63761

PM7_Total_Energy_ev -2471.86355

PM7_Electronic_Energy_ev -15148.69104

PM7_Dipole_Debye 1.63693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 244.11

PM7_COSMO_Volue_cubic_ang 264.87

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 9.554

PM7_Global_Hardness_ev 4.777

PM7_Global_Softness_ev 0.20933640360058614

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -1.19425

PM7_Electrophilicity_ev 2.518214883818296

OPENEYE_Name 2,2-diphenylacetic acid

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)O

Canonical_SMILES OC(=O)C(c1ccccc1)c1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13,16,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s12s13;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s16;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-1,3.7604,0;0,3.7604,0;-1.5,4.6264,0;-1.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;.5,3.7604,0;-2,2.8944,0;

Duplicates DB03588

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03588.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03588.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03588.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	PYHXGXCGESYPCW-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	2.77
logP	2.9031
PSA	37.3
MR	62.4738
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.63761
PM7_Total_Energy_ev	-2471.86355
PM7_Electronic_Energy_ev	-15148.69104
PM7_Dipole_Debye	1.63693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	244.11
PM7_COSMO_Volue_cubic_ang	264.87
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	9.554
PM7_Global_Hardness_ev	4.777
PM7_Global_Softness_ev	0.20933640360058614
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-1.19425
PM7_Electrophilicity_ev	2.518214883818296
OPENEYE_Name	2,2-diphenylacetic acid
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)O
Canonical_SMILES	OC(=O)C(c1ccccc1)c1ccccc1
InChI	1/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)/f/h15H
InChI_3D	1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13,16,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s12s13;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s16;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-1,3.7604,0;0,3.7604,0;-1.5,4.6264,0;-1.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;.5,3.7604,0;-2,2.8944,0;
Duplicates	DB03588
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03588.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03588.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03588.sdf