CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10075 (4631)

Formula C₁₆H₁₆O₃

MW 256.3

InChIKey LOHIEGDVOARVPJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

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 2.73

logP 3.3623

PSA 49.69

MR 76.365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.52225

PM7_Total_Energy_ev -3066.28476

PM7_Electronic_Energy_ev -19678.08948

PM7_Dipole_Debye 2.94205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 295.43

PM7_COSMO_Volue_cubic_ang 320.15

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.725

PM7_Global_Hardness_ev 4.3625

PM7_Global_Softness_ev 0.22922636103151864

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -1.090625

PM7_Electrophilicity_ev 2.1922638681948423

OPENEYE_Name 4-[(~{E})-3-(4-hydroxyphenyl)allyl]-3-methoxy-phenol

SMILES c1cc(ccc1C=CCc2ccc(cc2OC)O)O

Canonical_SMILES COc1cc(O)ccc1C/C=C/c1ccc(cc1)O

InChI 1/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3

InChI_3D 1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+

AuxInfo 1/0/N:15,14,13,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19/E:(5,6)(8,9)/rA:35nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;;s9s14;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.006,-4.75,0;-.8675,1.5027,0;.8675,1.5027,0;-.006,-5.7501,0;1.7291,-5.7551,0;;.866,-4.25,0;0,2.0104,0;.8571,-6.2551,0;1.738,-4.75,0;0,-1,0;.866,-1.5,0;2.6084,-3.2526,0;.866,-2.5,0;0,3.0104,0;.8527,-7.2551,0;2.6055,-4.2526,0;-1.3001,.2469,0;1.3001,.2469,0;-.4386,-4.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4398,-5.9988,0;2.1606,-6.0077,0;-.433,-1.25,0;1.299,-1.25,0;2.1084,-3.2511,0;3.1084,-3.254,0;2.6099,-2.7526,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;1.2846,-7.507,0;

Duplicates ChEBI10075

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10075.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10075.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10075.sdf

Formula	C₁₆H₁₆O₃
MW	256.3
InChIKey	LOHIEGDVOARVPJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
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	2.73
logP	3.3623
PSA	49.69
MR	76.365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.52225
PM7_Total_Energy_ev	-3066.28476
PM7_Electronic_Energy_ev	-19678.08948
PM7_Dipole_Debye	2.94205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	295.43
PM7_COSMO_Volue_cubic_ang	320.15
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.725
PM7_Global_Hardness_ev	4.3625
PM7_Global_Softness_ev	0.22922636103151864
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-1.090625
PM7_Electrophilicity_ev	2.1922638681948423
OPENEYE_Name	4-[(~{E})-3-(4-hydroxyphenyl)allyl]-3-methoxy-phenol
SMILES	c1cc(ccc1C=CCc2ccc(cc2OC)O)O
Canonical_SMILES	COc1cc(O)ccc1C/C=C/c1ccc(cc1)O
InChI	1/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3
InChI_3D	1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+
AuxInfo	1/0/N:15,14,13,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19/E:(5,6)(8,9)/rA:35nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;s8;w13;;s9s14;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.006,-4.75,0;-.8675,1.5027,0;.8675,1.5027,0;-.006,-5.7501,0;1.7291,-5.7551,0;;.866,-4.25,0;0,2.0104,0;.8571,-6.2551,0;1.738,-4.75,0;0,-1,0;.866,-1.5,0;2.6084,-3.2526,0;.866,-2.5,0;0,3.0104,0;.8527,-7.2551,0;2.6055,-4.2526,0;-1.3001,.2469,0;1.3001,.2469,0;-.4386,-4.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4398,-5.9988,0;2.1606,-6.0077,0;-.433,-1.25,0;1.299,-1.25,0;2.1084,-3.2511,0;3.1084,-3.254,0;2.6099,-2.7526,0;.366,-2.5,0;1.366,-2.5,0;-.433,3.2604,0;1.2846,-7.507,0;
Duplicates	ChEBI10075
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10075.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10075.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10075.sdf