CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108060_s0 (8624)

Formula C₂₂H₂₂O₃

MW 334.41

InChIKey CQAMJYLFZKYWHD-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 0

XLogP3 0

XLogP 4.82

logP 5.1577

PSA 27.69

MR 100.885

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.42382

PM7_Total_Energy_ev -3883.91036

PM7_Electronic_Energy_ev -31786.71534

PM7_Dipole_Debye 2.75801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.996

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 352.12

PM7_COSMO_Volue_cubic_ang 404.36

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 7.996

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -4.296

PM7_Electronigativity_ev 4.296

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 2.494002162162162

OPENEYE_Name (1~{S})-1,4,9-trimethoxy-7-phenyl-2,3-dihydro-1~{H}-phenalene

SMILES c1ccc(cc1)c2cc(c3c4c2ccc(c4CCC3OC)OC)OC

Canonical_SMILES CO[C@H]1CCc2c3c1c(OC)cc(c3ccc2OC)c1ccccc1

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

InChI_3D 1S/C22H22O3/c1-23-18-11-9-15-17(14-7-5-4-6-8-14)13-20(25-3)22-19(24-2)12-10-16(18)21(15)22/h4-9,11,13,19H,10,12H2,1-3H3/t19-/m0/s1

AuxInfo 1/0/N:20,22,21,1,2,3,5,6,4,17,7,18,8,11,9,13,12,15,19,16,10,14,23,25,24/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d9;d5s6;d8s9s11;s10;s10;s7d13;s8d14;s13;s17;s14s18;;;;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:2.5828,-4.2656,0;1.7181,-3.7633,0;3.4531,-3.773,0;.8707,-.4993,0;1.7237,-2.7581,0;3.4587,-2.7678,0;;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;2.5941,-2.2553,0;2.6039,-.5053,0;.8707,1.5185,0;2.6132,1.498,0;0,1.0089,0;3.4848,1.0014,0;.8761,2.5245,0;1.7576,3.0193,0;2.6262,2.5061,0;-1.732,1.0038,0;4.999,2.8775,0;3.5951,5.0798,0;-.8675,1.5063,0;4.9997,1.8775,0;3.2428,4.1439,0;2.58,-4.7656,0;1.284,-4.0115,0;3.8843,-4.0261,0;.8712,-.9993,0;1.2914,-2.5069,0;3.8938,-2.5216,0;-.4326,-.2506,0;3.9121,-.2598,0;.383,2.4414,0;.7097,2.996,0;1.4406,3.406,0;2.0831,3.3988,0;3.1175,2.4134,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;4.499,2.8771,0;5.499,2.8779,0;4.9986,3.3775,0;3.1272,5.2559,0;4.0631,4.9036,0;3.7713,5.5477,0;

Duplicates CHEMBL108060_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108060_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108060_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108060_s0.sdf

Formula	C₂₂H₂₂O₃
MW	334.41
InChIKey	CQAMJYLFZKYWHD-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	0
XLogP3	0
XLogP	4.82
logP	5.1577
PSA	27.69
MR	100.885
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.42382
PM7_Total_Energy_ev	-3883.91036
PM7_Electronic_Energy_ev	-31786.71534
PM7_Dipole_Debye	2.75801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.996
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	352.12
PM7_COSMO_Volue_cubic_ang	404.36
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	7.996
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-4.296
PM7_Electronigativity_ev	4.296
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	2.494002162162162
OPENEYE_Name	(1~{S})-1,4,9-trimethoxy-7-phenyl-2,3-dihydro-1~{H}-phenalene
SMILES	c1ccc(cc1)c2cc(c3c4c2ccc(c4CCC3OC)OC)OC
Canonical_SMILES	CO[C@H]1CCc2c3c1c(OC)cc(c3ccc2OC)c1ccccc1
InChI	1/C22H22O3/c1-23-18-11-9-15-17(14-7-5-4-6-8-14)13-20(25-3)22-19(24-2)12-10-16(18)21(15)22/h4-9,11,13,19H,10,12H2,1-3H3
InChI_3D	1S/C22H22O3/c1-23-18-11-9-15-17(14-7-5-4-6-8-14)13-20(25-3)22-19(24-2)12-10-16(18)21(15)22/h4-9,11,13,19H,10,12H2,1-3H3/t19-/m0/s1
AuxInfo	1/0/N:20,22,21,1,2,3,5,6,4,17,7,18,8,11,9,13,12,15,19,16,10,14,23,25,24/E:(5,6)(7,8)/rA:47cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d9;d5s6;d8s9s11;s10;s10;s7d13;s8d14;s13;s17;s14s18;;;;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:2.5828,-4.2656,0;1.7181,-3.7633,0;3.4531,-3.773,0;.8707,-.4993,0;1.7237,-2.7581,0;3.4587,-2.7678,0;;3.4805,-.0074,0;1.7371,0,0;1.7393,1.0052,0;2.5941,-2.2553,0;2.6039,-.5053,0;.8707,1.5185,0;2.6132,1.498,0;0,1.0089,0;3.4848,1.0014,0;.8761,2.5245,0;1.7576,3.0193,0;2.6262,2.5061,0;-1.732,1.0038,0;4.999,2.8775,0;3.5951,5.0798,0;-.8675,1.5063,0;4.9997,1.8775,0;3.2428,4.1439,0;2.58,-4.7656,0;1.284,-4.0115,0;3.8843,-4.0261,0;.8712,-.9993,0;1.2914,-2.5069,0;3.8938,-2.5216,0;-.4326,-.2506,0;3.9121,-.2598,0;.383,2.4414,0;.7097,2.996,0;1.4406,3.406,0;2.0831,3.3988,0;3.1175,2.4134,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;4.499,2.8771,0;5.499,2.8779,0;4.9986,3.3775,0;3.1272,5.2559,0;4.0631,4.9036,0;3.7713,5.5477,0;
Duplicates	CHEMBL108060_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108060_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108060_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108060_s0.sdf