CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05284 (5389)

Formula C₁₈H₂₂O₆

MW 334.37

InChIKey LGZKGOGODCLQHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.7027

PSA 77.38

MR 89.8548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.94601

PM7_Total_Energy_ev -4277.91278

PM7_Electronic_Energy_ev -31171.68743

PM7_Dipole_Debye 2.40219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.53

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 365.35

PM7_COSMO_Volue_cubic_ang 399.98

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 8.53

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.244542461832061

OPENEYE_Name 5-[(2~{S})-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxy-phenol

SMILES c1cc(c(cc1CC(c2cc(c(c(c2)OC)OC)OC)O)O)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@H](Cc1ccc(c(c1)O)OC)O

InChI 1/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3

InChI_3D 1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m0/s1

AuxInfo 1/0/N:13,14,15,16,1,2,17,3,4,5,6,7,18,9,8,10,11,12,20,19,21,22,23,24/E:(2,3)(9,10)(16,17)(22,23)/rA:46cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;;s6;s7s17;s9;s18;s8s13;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;4.3287,-.505,0;3.459,-2.0063,0;.8675,.4975,0;3.4634,-1.0063,0;-.8675,1.5027,0;0,2.0104,0;5.1985,-1.0089,0;4.3288,-2.5102,0;5.203,-2.014,0;-2.3886,3.3732,0;6.0623,.4924,0;5.1883,-4.0139,0;6.935,-2.0165,0;1.7328,-.0038,0;2.5981,-.505,0;0,3.0104,0;2.0968,-1.3703,0;-2.3856,2.3732,0;6.0638,-.5076,0;4.3244,-3.5101,0;6.0683,-2.5152,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3287,-.005,0;3.0253,-2.255,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.5623,.4917,0;6.5623,.4932,0;6.0615,.9924,0;5.4402,-3.582,0;4.9364,-4.4459,0;5.6202,-4.2659,0;6.6857,-1.5831,0;7.1844,-2.4499,0;7.3684,-1.7671,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;.433,3.2604,0;1.5968,-1.3696,0;

Duplicates DB05284;DB12596

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05284.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05284.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05284.sdf

Formula	C₁₈H₂₂O₆
MW	334.37
InChIKey	LGZKGOGODCLQHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.7027
PSA	77.38
MR	89.8548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.94601
PM7_Total_Energy_ev	-4277.91278
PM7_Electronic_Energy_ev	-31171.68743
PM7_Dipole_Debye	2.40219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.53
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	365.35
PM7_COSMO_Volue_cubic_ang	399.98
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	8.53
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.244542461832061
OPENEYE_Name	5-[(2~{S})-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1CC(c2cc(c(c(c2)OC)OC)OC)O)O)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@H](Cc1ccc(c(c1)O)OC)O
InChI	1/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3
InChI_3D	1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m0/s1
AuxInfo	1/0/N:13,14,15,16,1,2,17,3,4,5,6,7,18,9,8,10,11,12,20,19,21,22,23,24/E:(2,3)(9,10)(16,17)(22,23)/rA:46cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;;;;s6;s7s17;s9;s18;s8s13;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;4.3287,-.505,0;3.459,-2.0063,0;.8675,.4975,0;3.4634,-1.0063,0;-.8675,1.5027,0;0,2.0104,0;5.1985,-1.0089,0;4.3288,-2.5102,0;5.203,-2.014,0;-2.3886,3.3732,0;6.0623,.4924,0;5.1883,-4.0139,0;6.935,-2.0165,0;1.7328,-.0038,0;2.5981,-.505,0;0,3.0104,0;2.0968,-1.3703,0;-2.3856,2.3732,0;6.0638,-.5076,0;4.3244,-3.5101,0;6.0683,-2.5152,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3287,-.005,0;3.0253,-2.255,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.5623,.4917,0;6.5623,.4932,0;6.0615,.9924,0;5.4402,-3.582,0;4.9364,-4.4459,0;5.6202,-4.2659,0;6.6857,-1.5831,0;7.1844,-2.4499,0;7.3684,-1.7671,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;.433,3.2604,0;1.5968,-1.3696,0;
Duplicates	DB05284;DB12596
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05284.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05284.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05284.sdf