CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198713 (2541637)

Formula C₁₆H₂₀O₅

MW 292.33

InChIKey DMWGHNQNZLYMJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.13

PSA 68.9

MR 80.2618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.27545

PM7_Total_Energy_ev -3711.06943

PM7_Electronic_Energy_ev -26538.77467

PM7_Dipole_Debye 2.50901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.343

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 310.3

PM7_COSMO_Volue_cubic_ang 352.26

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 9.343

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 3.3241364105992464

OPENEYE_Name 6-[(2~{R})-2-hydroxy-3-methoxy-3-methyl-butyl]-7-methoxy-chromen-2-one

SMILES c1c2c(cc(c1CC(C(C)(C)OC)O)OC)oc(=O)cc2

Canonical_SMILES COC([C@@H](Cc1cc2ccc(=O)oc2cc1OC)O)(C)C

InChI 1/C16H20O5/c1-16(2,20-4)14(17)8-11-7-10-5-6-15(18)21-13(10)9-12(11)19-3/h5-7,9,14,17H,8H2,1-4H3

InChI_3D 1S/C16H20O5/c1-16(2,20-4)14(17)8-11-7-10-5-6-15(18)21-13(10)9-12(11)19-3/h5-7,9,14,17H,8H2,1-4H3/t14-/m1/s1

AuxInfo 1/0/N:10,11,12,13,7,8,1,14,2,3,4,6,5,15,9,16,19,17,20,21,18/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;;;s4;s14;s10s11s15;d9;s5s9;s15;s6s12;s13s16;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.7461,-1.0144,0;-4.1102,-2.3809,0;-.8705,2.5031,0;-2.2424,-3.6103,0;-1.5143,-.8772,0;-2.3796,-1.3784,0;-3.2449,-1.8797,0;4.3446,1.5014,0;2.6052,1.5109,0;-1.8783,-2.2437,0;-.8675,1.5031,0;-2.7436,-2.745,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-4.1788,-1.265,0;-3.3135,-.7638,0;-3.9968,-.5817,0;-4.3608,-1.9483,0;-3.8596,-2.8136,0;-4.5428,-2.6316,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-1.8097,-3.3597,0;-2.675,-3.8609,0;-1.9918,-4.0429,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-2.6302,-.9458,0;-1.3783,-2.243,0;

Duplicates CHEMBL5198713

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198713.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198713.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198713.sdf

Formula	C₁₆H₂₀O₅
MW	292.33
InChIKey	DMWGHNQNZLYMJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.13
PSA	68.9
MR	80.2618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.27545
PM7_Total_Energy_ev	-3711.06943
PM7_Electronic_Energy_ev	-26538.77467
PM7_Dipole_Debye	2.50901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.343
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	310.3
PM7_COSMO_Volue_cubic_ang	352.26
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	9.343
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	3.3241364105992464
OPENEYE_Name	6-[(2~{R})-2-hydroxy-3-methoxy-3-methyl-butyl]-7-methoxy-chromen-2-one
SMILES	c1c2c(cc(c1CC(C(C)(C)OC)O)OC)oc(=O)cc2
Canonical_SMILES	COC([C@@H](Cc1cc2ccc(=O)oc2cc1OC)O)(C)C
InChI	1/C16H20O5/c1-16(2,20-4)14(17)8-11-7-10-5-6-15(18)21-13(10)9-12(11)19-3/h5-7,9,14,17H,8H2,1-4H3
InChI_3D	1S/C16H20O5/c1-16(2,20-4)14(17)8-11-7-10-5-6-15(18)21-13(10)9-12(11)19-3/h5-7,9,14,17H,8H2,1-4H3/t14-/m1/s1
AuxInfo	1/0/N:10,11,12,13,7,8,1,14,2,3,4,6,5,15,9,16,19,17,20,21,18/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;;;;;s4;s14;s10s11s15;d9;s5s9;s15;s6s12;s13s16;s1;s2;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s19;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.7461,-1.0144,0;-4.1102,-2.3809,0;-.8705,2.5031,0;-2.2424,-3.6103,0;-1.5143,-.8772,0;-2.3796,-1.3784,0;-3.2449,-1.8797,0;4.3446,1.5014,0;2.6052,1.5109,0;-1.8783,-2.2437,0;-.8675,1.5031,0;-2.7436,-2.745,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-4.1788,-1.265,0;-3.3135,-.7638,0;-3.9968,-.5817,0;-4.3608,-1.9483,0;-3.8596,-2.8136,0;-4.5428,-2.6316,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;-1.8097,-3.3597,0;-2.675,-3.8609,0;-1.9918,-4.0429,0;-1.2637,-1.3098,0;-1.7649,-.4445,0;-2.6302,-.9458,0;-1.3783,-2.243,0;
Duplicates	CHEMBL5198713
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198713.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198713.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198713.sdf