CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2997 (963)

Formula C₁₅H₁₆O₃

MW 244.29

InChIKey IUMFLNFLJUUODE-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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.8916

PSA 49.69

MR 71.24

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.48577

PM7_Total_Energy_ev -2944.0379

PM7_Electronic_Energy_ev -19499.45126

PM7_Dipole_Debye 3.5503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 266.34

PM7_COSMO_Volue_cubic_ang 307.65

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -4.4935

PM7_Electronigativity_ev 4.4935

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 2.2512590311071468

OPENEYE_Name 3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol

SMILES c1ccc(c(c1)CCc2cc(cc(c2)OC)O)O

Canonical_SMILES COc1cc(CCc2ccccc2O)cc(c1)O

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

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

AuxInfo 1/0/N:13,1,2,3,4,15,14,5,6,7,9,8,11,12,10,17,16,18/rA:34nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d4s8;s5d7;d6s7;;s8;s9s14;s10;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.3353,2.4937,0;3.4744,4.0002,0;5.2094,3.9926,0;.8675,1.5027,0;3.47,2.995,0;0,2.0104,0;5.205,2.9874,0;4.3441,4.5041,0;3.4847,6.0079,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.0104,0;6.0681,2.4823,0;4.3485,5.5041,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3331,1.9937,0;3.0418,4.2508,0;5.6442,4.2394,0;3.2328,5.576,0;3.7366,6.4398,0;3.0528,6.2598,0;1.9837,1.5664,0;1.4863,2.4339,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;6.5025,2.7298,0;

Duplicates ChEBI2997

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2997.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2997.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2997.sdf

Formula	C₁₅H₁₆O₃
MW	244.29
InChIKey	IUMFLNFLJUUODE-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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.8916
PSA	49.69
MR	71.24
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.48577
PM7_Total_Energy_ev	-2944.0379
PM7_Electronic_Energy_ev	-19499.45126
PM7_Dipole_Debye	3.5503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	266.34
PM7_COSMO_Volue_cubic_ang	307.65
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-4.4935
PM7_Electronigativity_ev	4.4935
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	2.2512590311071468
OPENEYE_Name	3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol
SMILES	c1ccc(c(c1)CCc2cc(cc(c2)OC)O)O
Canonical_SMILES	COc1cc(CCc2ccccc2O)cc(c1)O
InChI	1/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3
InChI_3D	1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3
AuxInfo	1/0/N:13,1,2,3,4,15,14,5,6,7,9,8,11,12,10,17,16,18/rA:34nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d4s8;s5d7;d6s7;;s8;s9s14;s10;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;4.3353,2.4937,0;3.4744,4.0002,0;5.2094,3.9926,0;.8675,1.5027,0;3.47,2.995,0;0,2.0104,0;5.205,2.9874,0;4.3441,4.5041,0;3.4847,6.0079,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.0104,0;6.0681,2.4823,0;4.3485,5.5041,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3331,1.9937,0;3.0418,4.2508,0;5.6442,4.2394,0;3.2328,5.576,0;3.7366,6.4398,0;3.0528,6.2598,0;1.9837,1.5664,0;1.4863,2.4339,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;6.5025,2.7298,0;
Duplicates	ChEBI2997
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2997.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2997.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2997.sdf