CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110370 (11208)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey ANNNBEZJTNCXHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

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 1.98

logP 2.9824

PSA 69.92

MR 74.373

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.86579

PM7_Total_Energy_ev -3211.59999

PM7_Electronic_Energy_ev -19611.28564

PM7_Dipole_Debye 1.84081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 290.68

PM7_COSMO_Volue_cubic_ang 304.72

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.722222902097902

OPENEYE_Name 5-[(~{E})-2-(4-hydroxy-3-methoxy-phenyl)vinyl]benzene-1,3-diol

SMILES c1cc(c(cc1C=Cc2cc(cc(c2)O)O)OC)O

Canonical_SMILES COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1O

InChI 1/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3

InChI_3D 1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+

AuxInfo 1/0/N:15,13,14,1,2,4,5,3,6,7,8,10,11,9,12,17,18,16,19/E:(6,7)(12,13)(16,17)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;s9;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4648,-1.0063,0;4.3368,.4938,0;5.2,-1.0113,0;.8675,.4975,0;3.4648,-.0063,0;-.8675,1.5027,0;4.328,-1.5113,0;5.2088,-.0062,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;.866,3.5104,0;-1.735,2.0001,0;4.3236,-2.5113,0;6.0763,.4913,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0311,-1.255,0;4.3368,.9938,0;5.6315,-1.2638,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;4.7556,-2.7632,0;6.0777,.9913,0;

Duplicates CHEMBL110370

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110370.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	ANNNBEZJTNCXHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
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	1.98
logP	2.9824
PSA	69.92
MR	74.373
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.86579
PM7_Total_Energy_ev	-3211.59999
PM7_Electronic_Energy_ev	-19611.28564
PM7_Dipole_Debye	1.84081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	290.68
PM7_COSMO_Volue_cubic_ang	304.72
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.722222902097902
OPENEYE_Name	5-[(~{E})-2-(4-hydroxy-3-methoxy-phenyl)vinyl]benzene-1,3-diol
SMILES	c1cc(c(cc1C=Cc2cc(cc(c2)O)O)OC)O
Canonical_SMILES	COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1O
InChI	1/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3
InChI_3D	1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+
AuxInfo	1/0/N:15,13,14,1,2,4,5,3,6,7,8,10,11,9,12,17,18,16,19/E:(6,7)(12,13)(16,17)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;s9;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4648,-1.0063,0;4.3368,.4938,0;5.2,-1.0113,0;.8675,.4975,0;3.4648,-.0063,0;-.8675,1.5027,0;4.328,-1.5113,0;5.2088,-.0062,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;.866,3.5104,0;-1.735,2.0001,0;4.3236,-2.5113,0;6.0763,.4913,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0311,-1.255,0;4.3368,.9938,0;5.6315,-1.2638,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-2.1673,1.7489,0;4.7556,-2.7632,0;6.0777,.9913,0;
Duplicates	CHEMBL110370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110370.sdf