CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31133 (9142)

Formula C₁₅H₁₆O₃

MW 244.29

InChIKey YGFAMQHMUSBLBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.1293

PSA 60.69

MR 71.461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.40839

PM7_Total_Energy_ev -2944.00758

PM7_Electronic_Energy_ev -19404.83056

PM7_Dipole_Debye 3.13753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 268.13

PM7_COSMO_Volue_cubic_ang 301.79

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 2.2443637279742026

OPENEYE_Name 4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]benzene-1,2-diol

SMILES c1cc(ccc1C(c2ccc(c(c2)O)O)(C)C)O

Canonical_SMILES Oc1ccc(cc1)C(c1ccc(c(c1)O)O)(C)C

InChI 1/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3

InChI_3D 1S/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18/E:(1,2)(3,4)(6,7)/rA:34nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;s8s9s13s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-3.2513,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-4.2513,0;-.8698,-3.2539,0;;0,-2.75,0;0,2.0104,0;-.0001,-4.7552,0;-.8743,-4.259,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;.0043,-5.7551,0;-1.7396,-4.7603,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-3.0006,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-4.5,0;-1.3024,-3.0032,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.433,3.2604,0;.4384,-6.0032,0;-1.7388,-5.2603,0;

Duplicates ChEBI31133

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31133.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31133.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31133.sdf

Formula	C₁₅H₁₆O₃
MW	244.29
InChIKey	YGFAMQHMUSBLBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.1293
PSA	60.69
MR	71.461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.40839
PM7_Total_Energy_ev	-2944.00758
PM7_Electronic_Energy_ev	-19404.83056
PM7_Dipole_Debye	3.13753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	268.13
PM7_COSMO_Volue_cubic_ang	301.79
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	2.2443637279742026
OPENEYE_Name	4-[1-(4-hydroxyphenyl)-1-methyl-ethyl]benzene-1,2-diol
SMILES	c1cc(ccc1C(c2ccc(c(c2)O)O)(C)C)O
Canonical_SMILES	Oc1ccc(cc1)C(c1ccc(c(c1)O)O)(C)C
InChI	1/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3
InChI_3D	1S/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18/E:(1,2)(3,4)(6,7)/rA:34nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;;s8s9s13s14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-3.2513,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-4.2513,0;-.8698,-3.2539,0;;0,-2.75,0;0,2.0104,0;-.0001,-4.7552,0;-.8743,-4.259,0;1,-1,0;-1,-1,0;0,-1,0;0,3.0104,0;.0043,-5.7551,0;-1.7396,-4.7603,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-3.0006,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-4.5,0;-1.3024,-3.0032,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.433,3.2604,0;.4384,-6.0032,0;-1.7388,-5.2603,0;
Duplicates	ChEBI31133
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31133.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31133.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31133.sdf