CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185509_s0 (2527298)

Formula C₂₀H₂₂O₃

MW 310.39

InChIKey MDYDMUMSTMLBQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.9639

PSA 49.69

MR 94.2578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.08943

PM7_Total_Energy_ev -3638.05751

PM7_Electronic_Energy_ev -26995.30752

PM7_Dipole_Debye 1.47888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 349.51

PM7_COSMO_Volue_cubic_ang 406.89

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.6998125078764965

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

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

Canonical_SMILES COc1cc(CC[C@H](/C=C/C=C/c2ccccc2)O)ccc1O

InChI 1/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-10,12,14-15,18,21-22H,11,13H2,1H3

InChI_3D 1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-10,12,14-15,18,21-22H,11,13H2,1H3/b9-5+,10-6+/t18-/m0/s1

AuxInfo 1/0/N:17,1,2,3,14,15,4,5,13,16,18,6,19,7,8,9,10,20,11,12,22,21,23/E:(3,4)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;s14;w15;;s10;s18;s16s19;s11;s20;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8667,9.5117,0;-.8624,10.5117,0;-2.6019,9.5143,0;0,2.0104,0;-1.7321,9.0104,0;-1.7322,11.0156,0;-2.6063,10.5194,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;-4.3384,10.5219,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7278,12.0155,0;-2.7321,6.0104,0;-3.4716,11.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,9.261,0;-.4286,10.7604,0;-3.0345,9.2636,0;.433,3.2604,0;-1.299,3.2604,0;-.433,4.7604,0;-2.1651,4.7604,0;-4.089,10.0885,0;-4.5877,10.9553,0;-4.7717,10.2725,0;-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;-1.2937,12.2636,0;-2.9821,5.5774,0;

Duplicates CHEMBL5185509_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185509_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185509_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185509_s0.sdf

Formula	C₂₀H₂₂O₃
MW	310.39
InChIKey	MDYDMUMSTMLBQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.9639
PSA	49.69
MR	94.2578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.08943
PM7_Total_Energy_ev	-3638.05751
PM7_Electronic_Energy_ev	-26995.30752
PM7_Dipole_Debye	1.47888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	349.51
PM7_COSMO_Volue_cubic_ang	406.89
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.6998125078764965
OPENEYE_Name	4-[(3~{R},4~{E},6~{E})-3-hydroxy-7-phenyl-hepta-4,6-dienyl]-2-methoxy-phenol
SMILES	c1ccc(cc1)C=CC=CC(CCc2ccc(c(c2)OC)O)O
Canonical_SMILES	COc1cc(CC[C@H](/C=C/C=C/c2ccccc2)O)ccc1O
InChI	1/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-10,12,14-15,18,21-22H,11,13H2,1H3
InChI_3D	1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-10,12,14-15,18,21-22H,11,13H2,1H3/b9-5+,10-6+/t18-/m0/s1
AuxInfo	1/0/N:17,1,2,3,14,15,4,5,13,16,18,6,19,7,8,9,10,20,11,12,22,21,23/E:(3,4)(7,8)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;s14;w15;;s10;s18;s16s19;s11;s20;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8667,9.5117,0;-.8624,10.5117,0;-2.6019,9.5143,0;0,2.0104,0;-1.7321,9.0104,0;-1.7322,11.0156,0;-2.6063,10.5194,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;-4.3384,10.5219,0;-1.7321,8.0104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7278,12.0155,0;-2.7321,6.0104,0;-3.4716,11.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,9.261,0;-.4286,10.7604,0;-3.0345,9.2636,0;.433,3.2604,0;-1.299,3.2604,0;-.433,4.7604,0;-2.1651,4.7604,0;-4.089,10.0885,0;-4.5877,10.9553,0;-4.7717,10.2725,0;-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;-1.2937,12.2636,0;-2.9821,5.5774,0;
Duplicates	CHEMBL5185509_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185509_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185509_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185509_s0.sdf