CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110154 (10956)

Formula C₁₅H₁₆O₄

MW 260.29

InChIKey XYWLGCOVGGWHHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 2.5972

PSA 69.92

MR 73.263

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.32212

PM7_Total_Energy_ev -3239.31162

PM7_Electronic_Energy_ev -20243.00895

PM7_Dipole_Debye 2.37316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 294.26

PM7_COSMO_Volue_cubic_ang 315.44

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.3535

PM7_Electronigativity_ev 4.3535

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.2180178174370977

OPENEYE_Name 5-[2-(3-hydroxy-4-methoxy-phenyl)ethyl]benzene-1,3-diol

SMILES c1cc(c(cc1CCc2cc(cc(c2)O)O)O)OC

Canonical_SMILES COc1ccc(cc1O)CCc1cc(O)cc(c1)O

InChI 1/C15H16O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3

InChI_3D 1S/C15H16O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3

AuxInfo 1/0/N:13,14,15,1,2,4,5,3,6,7,8,10,11,12,9,16,17,18,19/E:(6,7)(12,13)(16,17)/rA:35nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;;s7;s8s14;s10;s11;s12;s9s13;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0063,0;4.3354,-.5062,0;5.1985,-2.0113,0;.8675,.4975,0;3.4634,-1.0063,0;-.8675,1.5027,0;4.3265,-2.5113,0;5.2074,-1.0062,0;0,2.0104,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5981,-.505,0;4.3222,-3.5113,0;6.0748,-.5087,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0297,-2.255,0;4.3354,-.0062,0;5.6301,-2.2638,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.7541,-3.7632,0;6.0763,-.0087,0;.433,3.2604,0;

Duplicates CHEMBL110154

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110154.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110154.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110154.sdf

Formula	C₁₅H₁₆O₄
MW	260.29
InChIKey	XYWLGCOVGGWHHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	2.5972
PSA	69.92
MR	73.263
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.32212
PM7_Total_Energy_ev	-3239.31162
PM7_Electronic_Energy_ev	-20243.00895
PM7_Dipole_Debye	2.37316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	294.26
PM7_COSMO_Volue_cubic_ang	315.44
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.3535
PM7_Electronigativity_ev	4.3535
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.2180178174370977
OPENEYE_Name	5-[2-(3-hydroxy-4-methoxy-phenyl)ethyl]benzene-1,3-diol
SMILES	c1cc(c(cc1CCc2cc(cc(c2)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)CCc1cc(O)cc(c1)O
InChI	1/C15H16O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3
InChI_3D	1S/C15H16O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3
AuxInfo	1/0/N:13,14,15,1,2,4,5,3,6,7,8,10,11,12,9,16,17,18,19/E:(6,7)(12,13)(16,17)/rA:35nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;;s7;s8s14;s10;s11;s12;s9s13;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0063,0;4.3354,-.5062,0;5.1985,-2.0113,0;.8675,.4975,0;3.4634,-1.0063,0;-.8675,1.5027,0;4.3265,-2.5113,0;5.2074,-1.0062,0;0,2.0104,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5981,-.505,0;4.3222,-3.5113,0;6.0748,-.5087,0;0,3.0104,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0297,-2.255,0;4.3354,-.0062,0;5.6301,-2.2638,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;4.7541,-3.7632,0;6.0763,-.0087,0;.433,3.2604,0;
Duplicates	CHEMBL110154
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110154.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110154.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110154.sdf