CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13227_s0 (10958)

Formula C₂₉H₃₄O₆

MW 478.58

InChIKey ULLNJSBQMBKOJH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 4.4963

PSA 66.38

MR 132.925

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.23199

PM7_Total_Energy_ev -5790.4744

PM7_Electronic_Energy_ev -57453.76212

PM7_Dipole_Debye 0.85559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 468.48

PM7_COSMO_Volue_cubic_ang 615.29

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 9.451

PM7_Global_Hardness_ev 4.7255

PM7_Global_Softness_ev 0.21161781822029416

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -1.181375

PM7_Electrophilicity_ev 2.2122268807533594

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-4-benzyloxy-5-[(1~{R})-1,2-dibenzyloxyethyl]-2-ethoxy-tetrahydrofuran-3-ol

SMILES c1ccc(cc1)COC2C(C(OC2C(COCc3ccccc3)OCc4ccccc4)OCC)O

Canonical_SMILES CCO[C@@H]1O[C@@H]([C@@H]([C@H]1O)OCc1ccccc1)[C@H](OCc1ccccc1)COCc1ccccc1

InChI 1/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3

InChI_3D 1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27-,28-,29-/m1/s1

AuxInfo 1/0/N:23,27,2,3,1,6,7,8,9,4,5,12,13,14,15,10,11,25,26,24,28,17,18,16,29,20,21,19,22,31,34,33,35,32,30/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;s19;s20;;s16;s17;s18;s23;;s21s28;s21s22;s20;s19s24;s22s27;s25s28;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;/rC:.5971,-5.7294,0;-7.3979,-2.2004,0;-3.9408,4.8194,0;-.3173,-5.3245,0;1.4084,-5.1446,0;-6.5909,-2.791,0;-7.2956,-1.2056,0;-4.5314,4.0124,0;-2.946,4.7172,0;-.4215,-4.3247,0;1.3042,-4.1448,0;-5.6724,-2.3827,0;-6.3771,-.7973,0;-4.1231,3.0939,0;-2.5377,3.7986,0;.3887,-3.7298,0;-5.5608,-1.3838,0;-3.1242,2.9823,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.8161,3.5483,0;.2851,-2.7352,0;-4.647,-.9776,0;-2.718,2.0685,0;2.3151,2.6828,0;-2.8194,-.1652,0;-1.9056,.241,0;.5008,1.5426,0;2.7127,-.3666,0;.1814,-1.7406,0;1.8142,1.8173,0;-3.7332,-.5714,0;-2.3118,1.1548,0;.6489,-6.2267,0;-7.8548,-2.4035,0;-4.1439,5.2763,0;-.7216,-5.6186,0;1.8647,-5.3491,0;-6.6442,-3.2882,0;-7.7004,-.912,0;-5.0286,4.0657,0;-2.6525,5.1219,0;-.8787,-4.1223,0;1.7098,-3.8525,0;-5.2689,-2.678,0;-6.326,-.2999,0;-4.4185,2.6904,0;-2.0403,3.7475,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;2.3833,3.7987,0;3.0665,3.981,0;3.2488,3.2978,0;-.2122,-2.787,0;.7824,-2.6834,0;-4.4439,-1.4345,0;-4.8501,-.5207,0;-3.1749,1.8655,0;-2.2611,2.2716,0;1.8824,2.9332,0;2.7479,2.4323,0;-3.0225,.2917,0;-2.6163,-.6221,0;-1.7025,-.2159,0;2.8664,-.8424,0;

Duplicates DB13227_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13227_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13227_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13227_s0.sdf

Formula	C₂₉H₃₄O₆
MW	478.58
InChIKey	ULLNJSBQMBKOJH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	4.4963
PSA	66.38
MR	132.925
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.23199
PM7_Total_Energy_ev	-5790.4744
PM7_Electronic_Energy_ev	-57453.76212
PM7_Dipole_Debye	0.85559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	468.48
PM7_COSMO_Volue_cubic_ang	615.29
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	9.451
PM7_Global_Hardness_ev	4.7255
PM7_Global_Softness_ev	0.21161781822029416
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-1.181375
PM7_Electrophilicity_ev	2.2122268807533594
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-4-benzyloxy-5-[(1~{R})-1,2-dibenzyloxyethyl]-2-ethoxy-tetrahydrofuran-3-ol
SMILES	c1ccc(cc1)COC2C(C(OC2C(COCc3ccccc3)OCc4ccccc4)OCC)O
Canonical_SMILES	CCO[C@@H]1O[C@@H]([C@@H]([C@H]1O)OCc1ccccc1)[C@H](OCc1ccccc1)COCc1ccccc1
InChI	1/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3
InChI_3D	1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3/t25-,26-,27-,28-,29-/m1/s1
AuxInfo	1/0/N:23,27,2,3,1,6,7,8,9,4,5,12,13,14,15,10,11,25,26,24,28,17,18,16,29,20,21,19,22,31,34,33,35,32,30/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s19;s19;s20;;s16;s17;s18;s23;;s21s28;s21s22;s20;s19s24;s22s27;s25s28;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;/rC:.5971,-5.7294,0;-7.3979,-2.2004,0;-3.9408,4.8194,0;-.3173,-5.3245,0;1.4084,-5.1446,0;-6.5909,-2.791,0;-7.2956,-1.2056,0;-4.5314,4.0124,0;-2.946,4.7172,0;-.4215,-4.3247,0;1.3042,-4.1448,0;-5.6724,-2.3827,0;-6.3771,-.7973,0;-4.1231,3.0939,0;-2.5377,3.7986,0;.3887,-3.7298,0;-5.5608,-1.3838,0;-3.1242,2.9823,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.8161,3.5483,0;.2851,-2.7352,0;-4.647,-.9776,0;-2.718,2.0685,0;2.3151,2.6828,0;-2.8194,-.1652,0;-1.9056,.241,0;.5008,1.5426,0;2.7127,-.3666,0;.1814,-1.7406,0;1.8142,1.8173,0;-3.7332,-.5714,0;-2.3118,1.1548,0;.6489,-6.2267,0;-7.8548,-2.4035,0;-4.1439,5.2763,0;-.7216,-5.6186,0;1.8647,-5.3491,0;-6.6442,-3.2882,0;-7.7004,-.912,0;-5.0286,4.0657,0;-2.6525,5.1219,0;-.8787,-4.1223,0;1.7098,-3.8525,0;-5.2689,-2.678,0;-6.326,-.2999,0;-4.4185,2.6904,0;-2.0403,3.7475,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;2.3833,3.7987,0;3.0665,3.981,0;3.2488,3.2978,0;-.2122,-2.787,0;.7824,-2.6834,0;-4.4439,-1.4345,0;-4.8501,-.5207,0;-3.1749,1.8655,0;-2.2611,2.2716,0;1.8824,2.9332,0;2.7479,2.4323,0;-3.0225,.2917,0;-2.6163,-.6221,0;-1.7025,-.2159,0;2.8664,-.8424,0;
Duplicates	DB13227_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13227_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13227_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13227_s0.sdf