CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189045_t0 (103319)

Formula C₂₀H₂₂O₅

MW 342.39

InChIKey LALFLVYIAIOVIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 3.2001

PSA 83.83

MR 95.675

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.1786

PM7_Total_Energy_ev -4229.86914

PM7_Electronic_Energy_ev -33301.05476

PM7_Dipole_Debye 4.83019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 346.15

PM7_COSMO_Volue_cubic_ang 428.67

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -4.5675

PM7_Electronigativity_ev 4.5675

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 2.430058969132207

OPENEYE_Name 1-(4-hydroxy-3-methoxy-phenyl)-7-(3-hydroxyphenyl)heptane-3,5-dione

SMILES c1cc(cc(c1)O)CCC(=O)CC(=O)CCc2ccc(c(c2)OC)O

Canonical_SMILES COc1cc(CCC(=O)CC(=O)CCc2cccc(c2)O)ccc1O

InChI 1/C20H22O5/c1-25-20-12-15(7-10-19(20)24)6-9-18(23)13-17(22)8-5-14-3-2-4-16(21)11-14/h2-4,7,10-12,21,24H,5-6,8-9,13H2,1H3

InChI_3D 1S/C20H22O5/c1-25-20-12-15(7-10-19(20)24)6-9-18(23)13-17(22)8-5-14-3-2-4-16(21)11-14/h2-4,7,10-12,21,24H,5-6,8-9,13H2,1H3

AuxInfo 1/0/N:15,1,2,4,16,17,3,19,20,5,6,7,18,8,9,10,13,14,11,12,23,21,22,24,25/rA:47nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;;s8;s9;s13s14;s13s16;s14s17;d13;d14;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:-.8675,.4975,0;;3.3139,-5.523,0;-.8675,1.5027,0;2.8088,-6.3862,0;.8675,1.5027,0;4.814,-6.395,0;.8675,.4975,0;4.3139,-5.523,0;0,2.0104,0;3.3089,-7.2582,0;4.314,-7.267,0;3.4634,-1.0063,0;3.4605,-3.0063,0;5.8115,-8.1374,0;1.7328,-.0038,0;5.1911,-4.0088,0;3.4619,-2.0063,0;2.5981,-.505,0;4.3258,-3.5075,0;4.3301,-.5075,0;2.5937,-3.505,0;0,3.0104,0;2.8038,-8.1213,0;4.8115,-8.1345,0;-1.3001,.2469,0;0,-.5,0;3.0651,-5.0893,0;-1.3012,1.7514,0;2.3088,-6.384,0;1.3012,1.7514,0;5.314,-6.395,0;5.8129,-7.6374,0;5.81,-8.6374,0;6.3115,-8.1388,0;1.9834,.4289,0;1.4822,-.4364,0;5.6237,-4.2594,0;5.4417,-3.5761,0;3.9619,-2.007,0;2.9619,-2.0055,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0752,-3.9402,0;4.5764,-3.0749,0;-.433,3.2604,0;2.3039,-8.1183,0;

Duplicates ChEBI189045_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189045_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189045_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189045_t0.sdf

Formula	C₂₀H₂₂O₅
MW	342.39
InChIKey	LALFLVYIAIOVIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	3.2001
PSA	83.83
MR	95.675
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.1786
PM7_Total_Energy_ev	-4229.86914
PM7_Electronic_Energy_ev	-33301.05476
PM7_Dipole_Debye	4.83019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	346.15
PM7_COSMO_Volue_cubic_ang	428.67
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-4.5675
PM7_Electronigativity_ev	4.5675
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	2.430058969132207
OPENEYE_Name	1-(4-hydroxy-3-methoxy-phenyl)-7-(3-hydroxyphenyl)heptane-3,5-dione
SMILES	c1cc(cc(c1)O)CCC(=O)CC(=O)CCc2ccc(c(c2)OC)O
Canonical_SMILES	COc1cc(CCC(=O)CC(=O)CCc2cccc(c2)O)ccc1O
InChI	1/C20H22O5/c1-25-20-12-15(7-10-19(20)24)6-9-18(23)13-17(22)8-5-14-3-2-4-16(21)11-14/h2-4,7,10-12,21,24H,5-6,8-9,13H2,1H3
InChI_3D	1S/C20H22O5/c1-25-20-12-15(7-10-19(20)24)6-9-18(23)13-17(22)8-5-14-3-2-4-16(21)11-14/h2-4,7,10-12,21,24H,5-6,8-9,13H2,1H3
AuxInfo	1/0/N:15,1,2,4,16,17,3,19,20,5,6,7,18,8,9,10,13,14,11,12,23,21,22,24,25/rA:47nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;;;;s8;s9;s13s14;s13s16;s14s17;d13;d14;s10;s11;s12s15;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;/rC:-.8675,.4975,0;;3.3139,-5.523,0;-.8675,1.5027,0;2.8088,-6.3862,0;.8675,1.5027,0;4.814,-6.395,0;.8675,.4975,0;4.3139,-5.523,0;0,2.0104,0;3.3089,-7.2582,0;4.314,-7.267,0;3.4634,-1.0063,0;3.4605,-3.0063,0;5.8115,-8.1374,0;1.7328,-.0038,0;5.1911,-4.0088,0;3.4619,-2.0063,0;2.5981,-.505,0;4.3258,-3.5075,0;4.3301,-.5075,0;2.5937,-3.505,0;0,3.0104,0;2.8038,-8.1213,0;4.8115,-8.1345,0;-1.3001,.2469,0;0,-.5,0;3.0651,-5.0893,0;-1.3012,1.7514,0;2.3088,-6.384,0;1.3012,1.7514,0;5.314,-6.395,0;5.8129,-7.6374,0;5.81,-8.6374,0;6.3115,-8.1388,0;1.9834,.4289,0;1.4822,-.4364,0;5.6237,-4.2594,0;5.4417,-3.5761,0;3.9619,-2.007,0;2.9619,-2.0055,0;2.3475,-.9377,0;2.8487,-.0724,0;4.0752,-3.9402,0;4.5764,-3.0749,0;-.433,3.2604,0;2.3039,-8.1183,0;
Duplicates	ChEBI189045_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189045_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189045_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189045_t0.sdf