CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182006_s0 (97316)

Formula C₁₆H₂₀O₆

MW 308.33

InChIKey UGHXSOJROIYABR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.4845

PSA 89.13

MR 81.9856

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.39473

PM7_Total_Energy_ev -4006.32331

PM7_Electronic_Energy_ev -28725.13431

PM7_Dipole_Debye 6.53208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 325.39

PM7_COSMO_Volue_cubic_ang 367.65

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 8.675

PM7_Global_Hardness_ev 4.3375

PM7_Global_Softness_ev 0.23054755043227665

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.084375

PM7_Electrophilicity_ev 2.7479891930835736

OPENEYE_Name 3-[(2~{S},4~{S})-2,4-dihydroxypentyl]-6,8-dimethoxy-isochromen-1-one

SMILES c1c2c(c(cc1OC)OC)c(=O)oc(c2)CC(CC(C)O)O

Canonical_SMILES COc1cc2cc(C[C@H](C[C@@H](O)C)O)oc(=O)c2c(c1)OC

InChI 1/C16H20O6/c1-9(17)4-11(18)7-13-6-10-5-12(20-2)8-14(21-3)15(10)16(19)22-13/h5-6,8-9,11,17-18H,4,7H2,1-3H3

InChI_3D 1S/C16H20O6/c1-9(17)4-11(18)7-13-6-10-5-12(20-2)8-14(21-3)15(10)16(19)22-13/h5-6,8-9,11,17-18H,4,7H2,1-3H3/t9-,11-/m0/s1

AuxInfo 1/0/N:10,11,12,14,1,7,13,2,15,3,16,5,9,6,4,8,19,20,17,21,22,18/rA:42cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;;;;s9;;s10s14;s13s14;d8;s8s9;s15;s16;s5s11;s6s12;s1;s2;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;7.7995,-2.5152,0;-1.732,-.0025,0;.0012,3.7635,0;4.3408,-.5059,0;6.0702,-1.5105,0;6.9348,-2.0129,0;5.2055,-1.0082,0;2.6051,2.5109,0;3.4774,1.0034,0;7.4372,-1.1482,0;4.7032,-1.8729,0;-.8653,-.5013,0;.8674,3.2638,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;7.5484,-2.9475,0;8.0507,-2.0828,0;8.2319,-2.7663,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.2487,3.3304,0;.251,4.1966,0;-.4319,4.0133,0;4.0896,-.9383,0;4.5919,-.0736,0;6.3213,-1.0782,0;5.819,-1.9429,0;6.6837,-2.4452,0;5.4566,-.5759,0;7.9372,-1.1495,0;4.2032,-1.8716,0;

Duplicates ChEBI182006_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182006_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182006_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182006_s0.sdf

Formula	C₁₆H₂₀O₆
MW	308.33
InChIKey	UGHXSOJROIYABR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.4845
PSA	89.13
MR	81.9856
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.39473
PM7_Total_Energy_ev	-4006.32331
PM7_Electronic_Energy_ev	-28725.13431
PM7_Dipole_Debye	6.53208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	325.39
PM7_COSMO_Volue_cubic_ang	367.65
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	8.675
PM7_Global_Hardness_ev	4.3375
PM7_Global_Softness_ev	0.23054755043227665
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.084375
PM7_Electrophilicity_ev	2.7479891930835736
OPENEYE_Name	3-[(2~{S},4~{S})-2,4-dihydroxypentyl]-6,8-dimethoxy-isochromen-1-one
SMILES	c1c2c(c(cc1OC)OC)c(=O)oc(c2)CC(CC(C)O)O
Canonical_SMILES	COc1cc2cc(C[C@H](C[C@@H](O)C)O)oc(=O)c2c(c1)OC
InChI	1/C16H20O6/c1-9(17)4-11(18)7-13-6-10-5-12(20-2)8-14(21-3)15(10)16(19)22-13/h5-6,8-9,11,17-18H,4,7H2,1-3H3
InChI_3D	1S/C16H20O6/c1-9(17)4-11(18)7-13-6-10-5-12(20-2)8-14(21-3)15(10)16(19)22-13/h5-6,8-9,11,17-18H,4,7H2,1-3H3/t9-,11-/m0/s1
AuxInfo	1/0/N:10,11,12,14,1,7,13,2,15,3,16,5,9,6,4,8,19,20,17,21,22,18/rA:42cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;d7;;;;s9;;s10s14;s13s14;d8;s8s9;s15;s16;s5s11;s6s12;s1;s2;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;7.7995,-2.5152,0;-1.732,-.0025,0;.0012,3.7635,0;4.3408,-.5059,0;6.0702,-1.5105,0;6.9348,-2.0129,0;5.2055,-1.0082,0;2.6051,2.5109,0;3.4774,1.0034,0;7.4372,-1.1482,0;4.7032,-1.8729,0;-.8653,-.5013,0;.8674,3.2638,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;7.5484,-2.9475,0;8.0507,-2.0828,0;8.2319,-2.7663,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.2487,3.3304,0;.251,4.1966,0;-.4319,4.0133,0;4.0896,-.9383,0;4.5919,-.0736,0;6.3213,-1.0782,0;5.819,-1.9429,0;6.6837,-2.4452,0;5.4566,-.5759,0;7.9372,-1.1495,0;4.2032,-1.8716,0;
Duplicates	ChEBI182006_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182006_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182006_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182006_s0.sdf