CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187140_s0 (101586)

Formula C₂₀H₂₀O₅

MW 340.38

InChIKey KAXKEHROISVDQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 3.6549

PSA 68.29

MR 92.2535

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.99669

PM7_Total_Energy_ev -4201.83019

PM7_Electronic_Energy_ev -31200.00039

PM7_Dipole_Debye 2.97168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 360.93

PM7_COSMO_Volue_cubic_ang 400.22

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 2.8448348457350274

OPENEYE_Name (2~{R})-7-[[(2~{R})-3,3-dimethyloxiran-2-yl]methoxy]-5-hydroxy-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3c(cc(cc3O)OCC4C(O4)(C)C)O2

Canonical_SMILES O=C1C[C@@H](Oc2c1c(O)cc(c2)OC[C@H]1OC1(C)C)c1ccccc1

InChI 1/C20H20O5/c1-20(2)18(25-20)11-23-13-8-14(21)19-15(22)10-16(24-17(19)9-13)12-6-4-3-5-7-12/h3-9,16,18,21H,10-11H2,1-2H3

InChI_3D 1S/C20H20O5/c1-20(2)18(25-20)11-23-13-8-14(21)19-15(22)10-16(24-17(19)9-13)12-6-4-3-5-7-12/h3-9,16,18,21H,10-11H2,1-2H3/t16-,18-/m1/s1

AuxInfo 1/0/N:18,19,1,2,3,4,5,7,6,14,20,9,11,12,13,15,10,16,8,17,24,21,25,22,23/E:(1,2)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s13;s9s14;;s16;s17;s17;s16;d13;s10s15;s16s17;s12;s11s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8758,4.2531,0;-1.8611,4.4234,0;-3.3802,5.2922,0;-2.1997,3.4825,0;-.8705,2.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.2206,5.1938,0;.8675,-1.4978,0;-.8675,1.5031,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.3836,4.3412,0;-3.132,5.7263,0;-3.6285,4.8582,0;-3.8143,5.5405,0;-2.6701,3.6517,0;-1.7292,3.3132,0;-2.3689,3.012,0;-1.3705,2.5016,0;-.3705,2.5046,0;1.3004,-1.748,0;

Duplicates ChEBI187140_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187140_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187140_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187140_s0.sdf

Formula	C₂₀H₂₀O₅
MW	340.38
InChIKey	KAXKEHROISVDQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	3.6549
PSA	68.29
MR	92.2535
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.99669
PM7_Total_Energy_ev	-4201.83019
PM7_Electronic_Energy_ev	-31200.00039
PM7_Dipole_Debye	2.97168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	360.93
PM7_COSMO_Volue_cubic_ang	400.22
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	2.8448348457350274
OPENEYE_Name	(2~{R})-7-[[(2~{R})-3,3-dimethyloxiran-2-yl]methoxy]-5-hydroxy-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3c(cc(cc3O)OCC4C(O4)(C)C)O2
Canonical_SMILES	O=C1C[C@@H](Oc2c1c(O)cc(c2)OC[C@H]1OC1(C)C)c1ccccc1
InChI	1/C20H20O5/c1-20(2)18(25-20)11-23-13-8-14(21)19-15(22)10-16(24-17(19)9-13)12-6-4-3-5-7-12/h3-9,16,18,21H,10-11H2,1-2H3
InChI_3D	1S/C20H20O5/c1-20(2)18(25-20)11-23-13-8-14(21)19-15(22)10-16(24-17(19)9-13)12-6-4-3-5-7-12/h3-9,16,18,21H,10-11H2,1-2H3/t16-,18-/m1/s1
AuxInfo	1/0/N:18,19,1,2,3,4,5,7,6,14,20,9,11,12,13,15,10,16,8,17,24,21,25,22,23/E:(1,2)(4,5)(6,7)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s13;s9s14;;s16;s17;s17;s16;d13;s10s15;s16s17;s12;s11s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8758,4.2531,0;-1.8611,4.4234,0;-3.3802,5.2922,0;-2.1997,3.4825,0;-.8705,2.5031,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.2206,5.1938,0;.8675,-1.4978,0;-.8675,1.5031,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.3836,4.3412,0;-3.132,5.7263,0;-3.6285,4.8582,0;-3.8143,5.5405,0;-2.6701,3.6517,0;-1.7292,3.3132,0;-2.3689,3.012,0;-1.3705,2.5016,0;-.3705,2.5046,0;1.3004,-1.748,0;
Duplicates	ChEBI187140_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187140_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187140_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187140_s0.sdf