CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33613 (10578)

Formula C₁₅H₁₆O₃

MW 244.29

InChIKey HHOUSCIEKLBSGQ-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 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.3961

PSA 60.69

MR 70.5998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.57429

PM7_Total_Energy_ev -2943.79165

PM7_Electronic_Energy_ev -19429.98669

PM7_Dipole_Debye 2.38775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 266.36

PM7_COSMO_Volue_cubic_ang 301.87

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.301526575357908

OPENEYE_Name 4-[2-hydroxy-1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol

SMILES c1cc(ccc1C(c2ccc(cc2)O)(C)CO)O

Canonical_SMILES OCC(c1ccc(cc1)O)(c1ccc(cc1)O)C

InChI 1/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3

InChI_3D 1S/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,14,9,10,11,12,15,18,16,17/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)/rA:34nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s10s13s14;s11;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;1,-1.75,0;-1,-1.75,0;0,-1.75,0;0,3.0104,0;0,-6.5104,0;-2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-.433,3.2604,0;.433,-6.7604,0;-2.25,-2.183,0;

Duplicates ChEBI33613

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33613.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33613.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33613.sdf

Formula	C₁₅H₁₆O₃
MW	244.29
InChIKey	HHOUSCIEKLBSGQ-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	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.3961
PSA	60.69
MR	70.5998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.57429
PM7_Total_Energy_ev	-2943.79165
PM7_Electronic_Energy_ev	-19429.98669
PM7_Dipole_Debye	2.38775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	266.36
PM7_COSMO_Volue_cubic_ang	301.87
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.301526575357908
OPENEYE_Name	4-[2-hydroxy-1-(4-hydroxyphenyl)-1-methyl-ethyl]phenol
SMILES	c1cc(ccc1C(c2ccc(cc2)O)(C)CO)O
Canonical_SMILES	OCC(c1ccc(cc1)O)(c1ccc(cc1)O)C
InChI	1/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3
InChI_3D	1S/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,14,9,10,11,12,15,18,16,17/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)/rA:34nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9s10s13s14;s11;s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;1,-1.75,0;-1,-1.75,0;0,-1.75,0;0,3.0104,0;0,-6.5104,0;-2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-1,-2.25,0;-1,-1.25,0;-.433,3.2604,0;.433,-6.7604,0;-2.25,-2.183,0;
Duplicates	ChEBI33613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33613.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33613.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33613.sdf