CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105350_t1 (5546)

Formula C₁₉H₁₆O₄

MW 308.33

InChIKey YXAKCQIIROBKOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.8354

PSA 77.76

MR 90.7168

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.23437

PM7_Total_Energy_ev -3729.63369

PM7_Electronic_Energy_ev -23672.54008

PM7_Dipole_Debye 1.94525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 351.63

PM7_COSMO_Volue_cubic_ang 371.72

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 3.1979200444883835

OPENEYE_Name (1~{E},4~{Z},6~{E})-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one

SMILES c1cc(ccc1C=CC(=CC(=O)C=Cc2ccc(cc2)O)O)O

Canonical_SMILES O/C(=CC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O

InChI 1/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H

InChI_3D 1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13-

AuxInfo 1/0/N:1,2,3,4,13,14,5,6,7,8,15,16,19,9,10,11,12,17,18,22,23,20,21/E:(1,2)(3,4)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s15;s16;w17s18;s17;d18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s19;s20;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-7,0;-2.5966,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-7.5026,0;-3.4672,-6.0001,0;;-1.7321,-6,0;0,2.0104,0;-3.4731,-7.0052,0;0,-1,0;-.866,-5.5,0;.866,-1.5,0;-.866,-4.5,0;.866,-2.5,0;0,-4,0;0,-3,0;1.7321,-3,0;.866,-4.5,0;0,3.0104,0;-4.3391,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-7.2494,0;-2.5959,-4.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-8.0026,0;-3.8995,-5.7488,0;-.433,-1.25,0;-.433,-5.75,0;1.299,-1.25,0;-1.299,-4.25,0;-.433,-2.75,0;1.7321,-3.5,0;-.433,3.2604,0;-4.3391,-8.0052,0;

Duplicates CHEMBL105350_t1;CHEMBL131770

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105350_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105350_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105350_t1.sdf

Formula	C₁₉H₁₆O₄
MW	308.33
InChIKey	YXAKCQIIROBKOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.8354
PSA	77.76
MR	90.7168
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.23437
PM7_Total_Energy_ev	-3729.63369
PM7_Electronic_Energy_ev	-23672.54008
PM7_Dipole_Debye	1.94525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	351.63
PM7_COSMO_Volue_cubic_ang	371.72
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	3.1979200444883835
OPENEYE_Name	(1~{E},4~{Z},6~{E})-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
SMILES	c1cc(ccc1C=CC(=CC(=O)C=Cc2ccc(cc2)O)O)O
Canonical_SMILES	O/C(=CC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O
InChI	1/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H
InChI_3D	1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13-
AuxInfo	1/0/N:1,2,3,4,13,14,5,6,7,8,15,16,19,9,10,11,12,17,18,22,23,20,21/E:(1,2)(3,4)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s15;s16;w17s18;s17;d18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s19;s20;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7291,-7,0;-2.5966,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5997,-7.5026,0;-3.4672,-6.0001,0;;-1.7321,-6,0;0,2.0104,0;-3.4731,-7.0052,0;0,-1,0;-.866,-5.5,0;.866,-1.5,0;-.866,-4.5,0;.866,-2.5,0;0,-4,0;0,-3,0;1.7321,-3,0;.866,-4.5,0;0,3.0104,0;-4.3391,-7.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.2958,-7.2494,0;-2.5959,-4.9975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5982,-8.0026,0;-3.8995,-5.7488,0;-.433,-1.25,0;-.433,-5.75,0;1.299,-1.25,0;-1.299,-4.25,0;-.433,-2.75,0;1.7321,-3.5,0;-.433,3.2604,0;-4.3391,-8.0052,0;
Duplicates	CHEMBL105350_t1;CHEMBL131770
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105350_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105350_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105350_t1.sdf