CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12179 (9918)

Formula C₂₀H₂₆O₆

MW 362.42

InChIKey PUETUDUXMCLALY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.1172

PSA 99.38

MR 99.2836

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.56999

PM7_Total_Energy_ev -4578.48498

PM7_Electronic_Energy_ev -36840.27456

PM7_Dipole_Debye 0.13088

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev 0.127

PM7_COSMO_Area_square_ang 373.38

PM7_COSMO_Volue_cubic_ang 448.35

PM7_Electron_Affinity_ev -0.127

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -4.213

PM7_Electronigativity_ev 4.213

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 2.0448581797235024

OPENEYE_Name (2~{R},3~{R})-2,3-bis[(4-hydroxy-3-methoxy-phenyl)methyl]butane-1,4-diol

SMILES c1cc(c(cc1CC(CO)C(Cc2ccc(c(c2)OC)O)CO)OC)O

Canonical_SMILES OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)CO)Cc1ccc(c(c1)OC)O

InChI 1/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3

InChI_3D 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1

AuxInfo 1/0/N:13,14,1,2,3,4,15,16,5,6,17,18,7,8,19,20,9,10,11,12,23,24,21,22,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;;;s15s17;s16s18s19;s9;s10;s17;s18;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;4.83,-1.6423,0;-.8675,.4975,0;5.6931,-2.1473,0;.8675,1.5027,0;5.7019,-.1422,0;.8675,.4975,0;4.83,-.6422,0;-.8675,1.5027,0;6.5651,-1.6472,0;0,2.0104,0;6.5739,-.6421,0;.866,3.5104,0;7.4443,.8554,0;1.7328,-.0038,0;3.9647,-.141,0;2.0968,-1.3703,0;3.6006,1.2256,0;2.5981,-.505,0;3.0994,.3603,0;-1.735,2.0001,0;7.4282,-2.1523,0;1.5956,-2.2356,0;4.1019,2.0909,0;0,3.0104,0;7.4414,-.1446,0;0,-.5,0;4.3962,-1.891,0;-1.3001,.2469,0;5.6909,-2.6473,0;1.3012,1.7514,0;5.7019,.3578,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.9443,.8568,0;7.9443,.8539,0;7.4457,1.3554,0;1.4822,-.4364,0;1.9834,.4289,0;4.2153,.2917,0;3.714,-.5736,0;1.6642,-1.1197,0;2.5295,-1.6209,0;4.0333,.975,0;3.168,1.4762,0;3.0307,-.7556,0;2.6667,.6109,0;-2.1673,1.7489,0;7.4252,-2.6523,0;1.0956,-2.2349,0;4.6019,2.0902,0;

Duplicates DB12179

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12179.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12179.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12179.sdf

Formula	C₂₀H₂₆O₆
MW	362.42
InChIKey	PUETUDUXMCLALY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.1172
PSA	99.38
MR	99.2836
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.56999
PM7_Total_Energy_ev	-4578.48498
PM7_Electronic_Energy_ev	-36840.27456
PM7_Dipole_Debye	0.13088
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	0.127
PM7_COSMO_Area_square_ang	373.38
PM7_COSMO_Volue_cubic_ang	448.35
PM7_Electron_Affinity_ev	-0.127
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-4.213
PM7_Electronigativity_ev	4.213
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	2.0448581797235024
OPENEYE_Name	(2~{R},3~{R})-2,3-bis[(4-hydroxy-3-methoxy-phenyl)methyl]butane-1,4-diol
SMILES	c1cc(c(cc1CC(CO)C(Cc2ccc(c(c2)OC)O)CO)OC)O
Canonical_SMILES	OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)CO)Cc1ccc(c(c1)OC)O
InChI	1/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3
InChI_3D	1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
AuxInfo	1/0/N:13,14,1,2,3,4,15,16,5,6,17,18,7,8,19,20,9,10,11,12,23,24,21,22,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;s7;s8;;;s15s17;s16s18s19;s9;s10;s17;s18;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;4.83,-1.6423,0;-.8675,.4975,0;5.6931,-2.1473,0;.8675,1.5027,0;5.7019,-.1422,0;.8675,.4975,0;4.83,-.6422,0;-.8675,1.5027,0;6.5651,-1.6472,0;0,2.0104,0;6.5739,-.6421,0;.866,3.5104,0;7.4443,.8554,0;1.7328,-.0038,0;3.9647,-.141,0;2.0968,-1.3703,0;3.6006,1.2256,0;2.5981,-.505,0;3.0994,.3603,0;-1.735,2.0001,0;7.4282,-2.1523,0;1.5956,-2.2356,0;4.1019,2.0909,0;0,3.0104,0;7.4414,-.1446,0;0,-.5,0;4.3962,-1.891,0;-1.3001,.2469,0;5.6909,-2.6473,0;1.3012,1.7514,0;5.7019,.3578,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;6.9443,.8568,0;7.9443,.8539,0;7.4457,1.3554,0;1.4822,-.4364,0;1.9834,.4289,0;4.2153,.2917,0;3.714,-.5736,0;1.6642,-1.1197,0;2.5295,-1.6209,0;4.0333,.975,0;3.168,1.4762,0;3.0307,-.7556,0;2.6667,.6109,0;-2.1673,1.7489,0;7.4252,-2.6523,0;1.0956,-2.2349,0;4.6019,2.0902,0;
Duplicates	DB12179
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12179.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12179.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12179.sdf