CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192035 (2534392)

Formula C₁₉H₂₀O₃

MW 296.37

InChIKey ZASNGYQHUQKJDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.6609

PSA 60.69

MR 89.7888

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.07063

PM7_Total_Energy_ev -3488.53117

PM7_Electronic_Energy_ev -24655.45808

PM7_Dipole_Debye 1.10004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 337.49

PM7_COSMO_Volue_cubic_ang 383.97

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 2.738238438952777

OPENEYE_Name 4-[(3~{R},4~{E},6~{E})-3-hydroxy-7-phenyl-hepta-4,6-dienyl]benzene-1,2-diol

SMILES c1ccc(cc1)C=CC=CC(CCc2ccc(c(c2)O)O)O

Canonical_SMILES O[C@H](CCc1ccc(c(c1)O)O)/C=C/C=C/c1ccccc1

InChI 1/C19H20O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-9,11,13-14,17,20-22H,10,12H2

InChI_3D 1S/C19H20O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-9,11,13-14,17,20-22H,10,12H2/b8-4+,9-5+/t17-/m0/s1

AuxInfo 1/0/N:1,2,3,14,15,4,5,13,16,17,6,18,7,8,9,10,19,11,12,22,20,21/E:(2,3)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;s14;w15;s10;s17;s16s18;s11;s12;s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5974,9.5117,0;-2.6017,10.5117,0;-.8623,9.5143,0;0,2.0104,0;-1.7321,9.0104,0;-1.7319,11.0156,0;-.8578,10.5194,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7363,12.0155,0;.0075,11.0207,0;-2.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.03,9.261,0;-3.0355,10.7604,0;-.4296,9.2636,0;.433,3.2604,0;-1.299,3.2604,0;-.433,4.7604,0;-2.1651,4.7604,0;-1.2321,8.0104,0;-2.2321,8.0104,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.1704,12.2636,0;.0068,11.5207,0;-2.9821,5.5774,0;

Duplicates CHEMBL5192035

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192035.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192035.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192035.sdf

Formula	C₁₉H₂₀O₃
MW	296.37
InChIKey	ZASNGYQHUQKJDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.6609
PSA	60.69
MR	89.7888
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.07063
PM7_Total_Energy_ev	-3488.53117
PM7_Electronic_Energy_ev	-24655.45808
PM7_Dipole_Debye	1.10004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	337.49
PM7_COSMO_Volue_cubic_ang	383.97
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	2.738238438952777
OPENEYE_Name	4-[(3~{R},4~{E},6~{E})-3-hydroxy-7-phenyl-hepta-4,6-dienyl]benzene-1,2-diol
SMILES	c1ccc(cc1)C=CC=CC(CCc2ccc(c(c2)O)O)O
Canonical_SMILES	O[C@H](CCc1ccc(c(c1)O)O)/C=C/C=C/c1ccccc1
InChI	1/C19H20O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-9,11,13-14,17,20-22H,10,12H2
InChI_3D	1S/C19H20O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-9,11,13-14,17,20-22H,10,12H2/b8-4+,9-5+/t17-/m0/s1
AuxInfo	1/0/N:1,2,3,14,15,4,5,13,16,17,6,18,7,8,9,10,19,11,12,22,20,21/E:(2,3)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;s14;w15;s10;s17;s16s18;s11;s12;s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5974,9.5117,0;-2.6017,10.5117,0;-.8623,9.5143,0;0,2.0104,0;-1.7321,9.0104,0;-1.7319,11.0156,0;-.8578,10.5194,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7363,12.0155,0;.0075,11.0207,0;-2.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.03,9.261,0;-3.0355,10.7604,0;-.4296,9.2636,0;.433,3.2604,0;-1.299,3.2604,0;-.433,4.7604,0;-2.1651,4.7604,0;-1.2321,8.0104,0;-2.2321,8.0104,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.1704,12.2636,0;.0068,11.5207,0;-2.9821,5.5774,0;
Duplicates	CHEMBL5192035
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192035.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192035.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192035.sdf