CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39414 (12750)

Formula C₁₄H₁₂O₃

MW 228.25

InChIKey UKXSKSHDVLQNKG-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.0071

PSA 57.53

MR 63.5186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.94578

PM7_Total_Energy_ev -2766.95055

PM7_Electronic_Energy_ev -17462.12291

PM7_Dipole_Debye 2.20806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 245.95

PM7_COSMO_Volue_cubic_ang 273.81

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 9.583

PM7_Global_Hardness_ev 4.7915

PM7_Global_Softness_ev 0.20870291140561412

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -1.197875

PM7_Electrophilicity_ev 2.6051353699259105

OPENEYE_Name 2-hydroxy-2,2-diphenyl-acetic acid

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

Canonical_SMILES OC(=O)C(c1ccccc1)(c1ccccc1)O

InChI 1/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)/f/h15H

InChI_3D 1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s12s13;d13;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;/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;1,3.7604,0;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;-2,2.8944,0;1.25,4.1934,0;

Duplicates ChEBI39414

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39414.sdf

Formula	C₁₄H₁₂O₃
MW	228.25
InChIKey	UKXSKSHDVLQNKG-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.0071
PSA	57.53
MR	63.5186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.94578
PM7_Total_Energy_ev	-2766.95055
PM7_Electronic_Energy_ev	-17462.12291
PM7_Dipole_Debye	2.20806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	245.95
PM7_COSMO_Volue_cubic_ang	273.81
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	9.583
PM7_Global_Hardness_ev	4.7915
PM7_Global_Softness_ev	0.20870291140561412
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-1.197875
PM7_Electrophilicity_ev	2.6051353699259105
OPENEYE_Name	2-hydroxy-2,2-diphenyl-acetic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)O)O
Canonical_SMILES	OC(=O)C(c1ccccc1)(c1ccccc1)O
InChI	1/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)/f/h15H
InChI_3D	1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,15,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11s12s13;d13;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;/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;1,3.7604,0;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;-2,2.8944,0;1.25,4.1934,0;
Duplicates	ChEBI39414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39414.sdf