CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105350_t0 (5545)

Formula C₁₉H₁₆O₄

MW 308.33

InChIKey PREBVFJICNPEKM-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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.3527

PSA 74.6

MR 89.819

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.58886

PM7_Total_Energy_ev -3729.70776

PM7_Electronic_Energy_ev -24134.75553

PM7_Dipole_Debye 0.80332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 351.61

PM7_COSMO_Volue_cubic_ang 376.42

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.407

PM7_Global_Hardness_ev 4.2035

PM7_Global_Softness_ev 0.23789699060306888

PM7_Chemical_Potential_ev -5.0565

PM7_Electronigativity_ev 5.0565

PM7_Back_Donation_Energy_ev -1.050875

PM7_Electrophilicity_ev 3.041297995717854

OPENEYE_Name (1~{E},6~{E})-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

SMILES c1cc(ccc1C=CC(=O)CC(=O)C=Cc2ccc(cc2)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/h1-12,20-21H,13H2

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/h1-12,20-21H,13H2/b11-5+,12-6+

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)(5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/rA:39nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s15;s16;s17s18;d17;d18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s19;s19;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;4.3316,-6.4975,0;2.5966,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3316,-7.5027,0;2.5966,-7.5027,0;;3.4641,-6,0;0,2.0104,0;3.4641,-8.0104,0;0,-1,0;3.4641,-5,0;.866,-1.5,0;2.5981,-4.5,0;.866,-2.5,0;2.5981,-3.5,0;1.7321,-3,0;0,-3,0;3.4641,-3,0;0,3.0104,0;3.4641,-9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.7643,-6.2469,0;2.164,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7653,-7.7514,0;2.1629,-7.7514,0;-.433,-1.25,0;3.8971,-4.75,0;1.299,-1.25,0;2.1651,-4.75,0;1.9821,-2.567,0;1.4821,-3.433,0;-.433,3.2604,0;3.8971,-9.2604,0;

Duplicates CHEMBL105350_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105350_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105350_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105350_t0.sdf

Formula	C₁₉H₁₆O₄
MW	308.33
InChIKey	PREBVFJICNPEKM-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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.3527
PSA	74.6
MR	89.819
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.58886
PM7_Total_Energy_ev	-3729.70776
PM7_Electronic_Energy_ev	-24134.75553
PM7_Dipole_Debye	0.80332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	351.61
PM7_COSMO_Volue_cubic_ang	376.42
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.407
PM7_Global_Hardness_ev	4.2035
PM7_Global_Softness_ev	0.23789699060306888
PM7_Chemical_Potential_ev	-5.0565
PM7_Electronigativity_ev	5.0565
PM7_Back_Donation_Energy_ev	-1.050875
PM7_Electrophilicity_ev	3.041297995717854
OPENEYE_Name	(1~{E},6~{E})-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILES	c1cc(ccc1C=CC(=O)CC(=O)C=Cc2ccc(cc2)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/h1-12,20-21H,13H2
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/h1-12,20-21H,13H2/b11-5+,12-6+
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)(5,6)(7,8,9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/rA:39nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;w13;w14;s15;s16;s17s18;d17;d18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s19;s19;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;4.3316,-6.4975,0;2.5966,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.3316,-7.5027,0;2.5966,-7.5027,0;;3.4641,-6,0;0,2.0104,0;3.4641,-8.0104,0;0,-1,0;3.4641,-5,0;.866,-1.5,0;2.5981,-4.5,0;.866,-2.5,0;2.5981,-3.5,0;1.7321,-3,0;0,-3,0;3.4641,-3,0;0,3.0104,0;3.4641,-9.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.7643,-6.2469,0;2.164,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7653,-7.7514,0;2.1629,-7.7514,0;-.433,-1.25,0;3.8971,-4.75,0;1.299,-1.25,0;2.1651,-4.75,0;1.9821,-2.567,0;1.4821,-3.433,0;-.433,3.2604,0;3.8971,-9.2604,0;
Duplicates	CHEMBL105350_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105350_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105350_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105350_t0.sdf