CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192573_s0 (2534972)

Formula C₁₆H₁₆O₃

MW 256.3

InChIKey BAKJMAWIFLODFD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 2.97

logP 2.6432

PSA 57.53

MR 73.1326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.81158

PM7_Total_Energy_ev -3066.88974

PM7_Electronic_Energy_ev -21543.30585

PM7_Dipole_Debye 2.85122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 268.99

PM7_COSMO_Volue_cubic_ang 315.27

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 9.626

PM7_Global_Hardness_ev 4.813

PM7_Global_Softness_ev 0.2077706212341575

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.20325

PM7_Electrophilicity_ev 2.5382556617494285

OPENEYE_Name (2~{S})-3-hydroxy-2-methyl-3,3-diphenyl-propanoic acid

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

Canonical_SMILES C[C@@H](C(c1ccccc1)(c1ccccc1)O)C(=O)O

InChI 1/C16H16O3/c1-12(15(17)18)16(19,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,19H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H16O3/c1-12(15(17)18)16(19,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,19H,1H3,(H,17,18)/t12-/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,10,15,11,12,13,16,17,18,19/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(17,18)/F:14,1,2,3,4,5,6,7,8,9,10,15,11,12,13,16,18,17,19/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/rA:35cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13s14;s11s12s15;d13;s13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s18;s19;/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;-1,2.7604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;-1.866,2.2604,0;-.134,2.2604,0;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;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;-1,4.2604,0;-.134,1.7604,0;1.25,4.1934,0;

Duplicates CHEMBL5192573_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192573_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192573_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192573_s0.sdf

Formula	C₁₆H₁₆O₃
MW	256.3
InChIKey	BAKJMAWIFLODFD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	2.97
logP	2.6432
PSA	57.53
MR	73.1326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.81158
PM7_Total_Energy_ev	-3066.88974
PM7_Electronic_Energy_ev	-21543.30585
PM7_Dipole_Debye	2.85122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	268.99
PM7_COSMO_Volue_cubic_ang	315.27
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	9.626
PM7_Global_Hardness_ev	4.813
PM7_Global_Softness_ev	0.2077706212341575
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.20325
PM7_Electrophilicity_ev	2.5382556617494285
OPENEYE_Name	(2~{S})-3-hydroxy-2-methyl-3,3-diphenyl-propanoic acid
SMILES	c1ccc(cc1)C(c2ccccc2)(C(C(=O)O)C)O
Canonical_SMILES	C[C@@H](C(c1ccccc1)(c1ccccc1)O)C(=O)O
InChI	1/C16H16O3/c1-12(15(17)18)16(19,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,19H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H16O3/c1-12(15(17)18)16(19,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,19H,1H3,(H,17,18)/t12-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,10,15,11,12,13,16,17,18,19/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(17,18)/F:14,1,2,3,4,5,6,7,8,9,10,15,11,12,13,16,18,17,19/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/rA:35cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13s14;s11s12s15;d13;s13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s18;s19;/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;-1,2.7604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;-1.866,2.2604,0;-.134,2.2604,0;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;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;-1,4.2604,0;-.134,1.7604,0;1.25,4.1934,0;
Duplicates	CHEMBL5192573_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192573_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192573_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192573_s0.sdf