CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107216_s0 (7680)

Formula C₂₂H₂₂O₃

MW 334.41

InChIKey WJBBEMMDVVGLCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.04

logP 5.1577

PSA 27.69

MR 100.885

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.94742

PM7_Total_Energy_ev -3883.74232

PM7_Electronic_Energy_ev -31979.5642

PM7_Dipole_Debye 2.26317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 342.52

PM7_COSMO_Volue_cubic_ang 409.44

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 2.6666997585801906

OPENEYE_Name (1~{R})-1,4,5-trimethoxy-9-phenyl-2,3-dihydro-1~{H}-phenalene

SMILES c1ccc(cc1)c2ccc3cc(c(c4c3c2C(CC4)OC)OC)OC

Canonical_SMILES CO[C@@H]1CCc2c3c1c(ccc3cc(c2OC)OC)c1ccccc1

InChI 1/C22H22O3/c1-23-18-12-11-17-20-15(13-19(24-2)22(17)25-3)9-10-16(21(18)20)14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3

InChI_3D 1S/C22H22O3/c1-23-18-12-11-17-20-15(13-19(24-2)22(17)25-3)9-10-16(21(18)20)14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:22,20,21,1,2,3,5,6,4,7,17,18,8,11,9,12,14,19,15,10,13,16,25,23,24/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;s9;d5s6;s7s11;s10d12;d10;s8;s14d15;s14;s17;s13s18;;;;s15s20;s16s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-3.2622,2.8794,0;-2.3991,3.3845,0;-3.2621,1.8794,0;.8707,-.4993,0;-1.527,2.8845,0;-2.3901,1.3794,0;;2.6039,-.5053,0;1.7371,0,0;1.7393,1.0052,0;-1.5181,1.8794,0;0,1.0089,0;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;3.4848,1.0014,0;2.6262,2.5061,0;1.7576,3.0193,0;.8761,2.5245,0;4.338,-1.5123,0;5.2169,1.0027,0;-.0389,5.1178,0;4.3437,-.5123,0;4.3505,1.502,0;.2938,4.1748,0;-3.6959,3.1282,0;-2.4013,3.8845,0;-3.6947,1.6288,0;.8712,-.9993,0;-1.0955,3.1371,0;-2.3901,.8794,0;-.4326,-.2506,0;2.6011,-1.0053,0;2.8024,2.974,0;3.1175,2.4134,0;1.4406,3.406,0;2.0831,3.3988,0;.383,2.4414,0;3.838,-1.5094,0;4.838,-1.5151,0;4.3352,-2.0123,0;5.4665,1.4359,0;4.9672,.5695,0;5.65,.753,0;-.5104,4.9514,0;.4326,5.2842,0;-.2053,5.5893,0;

Duplicates CHEMBL107216_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107216_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107216_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107216_s0.sdf

Formula	C₂₂H₂₂O₃
MW	334.41
InChIKey	WJBBEMMDVVGLCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.04
logP	5.1577
PSA	27.69
MR	100.885
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.94742
PM7_Total_Energy_ev	-3883.74232
PM7_Electronic_Energy_ev	-31979.5642
PM7_Dipole_Debye	2.26317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	342.52
PM7_COSMO_Volue_cubic_ang	409.44
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	2.6666997585801906
OPENEYE_Name	(1~{R})-1,4,5-trimethoxy-9-phenyl-2,3-dihydro-1~{H}-phenalene
SMILES	c1ccc(cc1)c2ccc3cc(c(c4c3c2C(CC4)OC)OC)OC
Canonical_SMILES	CO[C@@H]1CCc2c3c1c(ccc3cc(c2OC)OC)c1ccccc1
InChI	1/C22H22O3/c1-23-18-12-11-17-20-15(13-19(24-2)22(17)25-3)9-10-16(21(18)20)14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3
InChI_3D	1S/C22H22O3/c1-23-18-12-11-17-20-15(13-19(24-2)22(17)25-3)9-10-16(21(18)20)14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:22,20,21,1,2,3,5,6,4,7,17,18,8,11,9,12,14,19,15,10,13,16,25,23,24/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;s9;d5s6;s7s11;s10d12;d10;s8;s14d15;s14;s17;s13s18;;;;s15s20;s16s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-3.2622,2.8794,0;-2.3991,3.3845,0;-3.2621,1.8794,0;.8707,-.4993,0;-1.527,2.8845,0;-2.3901,1.3794,0;;2.6039,-.5053,0;1.7371,0,0;1.7393,1.0052,0;-1.5181,1.8794,0;0,1.0089,0;.8707,1.5185,0;2.6132,1.498,0;3.4805,-.0074,0;3.4848,1.0014,0;2.6262,2.5061,0;1.7576,3.0193,0;.8761,2.5245,0;4.338,-1.5123,0;5.2169,1.0027,0;-.0389,5.1178,0;4.3437,-.5123,0;4.3505,1.502,0;.2938,4.1748,0;-3.6959,3.1282,0;-2.4013,3.8845,0;-3.6947,1.6288,0;.8712,-.9993,0;-1.0955,3.1371,0;-2.3901,.8794,0;-.4326,-.2506,0;2.6011,-1.0053,0;2.8024,2.974,0;3.1175,2.4134,0;1.4406,3.406,0;2.0831,3.3988,0;.383,2.4414,0;3.838,-1.5094,0;4.838,-1.5151,0;4.3352,-2.0123,0;5.4665,1.4359,0;4.9672,.5695,0;5.65,.753,0;-.5104,4.9514,0;.4326,5.2842,0;-.2053,5.5893,0;
Duplicates	CHEMBL107216_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107216_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107216_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107216_s0.sdf