CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13621 (11394)

Formula C₂₈H₄₂O₂₉

MW 842.62

InChIKey PGQMFCVZFGJVNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 102

Rotat_Bonds 32

Unbranched_Chain 3

Chiral_Centers 20

ONatoms 29

HB_Donor 14

HB_Acceptor 18

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 25

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 29

Lipinski_Violations 3

XLogP3 0

XLogP -7.14

logP -11.746

PSA 453.03

MR 157.254

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1183.28258

PM7_Total_Energy_ev -12567.99777

PM7_Electronic_Energy_ev -146041.46429

PM7_Dipole_Debye 3.45215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.371

PM7_LUMO_Energy_ev -0.285

PM7_COSMO_Area_square_ang 650.3

PM7_COSMO_Volue_cubic_ang 868.57

PM7_Electron_Affinity_ev 0.285

PM7_Ionization_Energy_ev 10.371

PM7_Energy_Gap_ev 10.086

PM7_Global_Hardness_ev 5.043

PM7_Global_Softness_ev 0.198294665873488

PM7_Chemical_Potential_ev -5.328

PM7_Electronigativity_ev 5.328

PM7_Back_Donation_Energy_ev -1.26075

PM7_Electrophilicity_ev 2.8145532421177872

OPENEYE_Name hydroxymethyl (2~{S},3~{R},4~{S},5~{R},6~{S})-6-[(2~{S},3~{R},4~{R},5~{R},6~{S})-6-[(2~{S},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2~{S},3~{R},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES C(=O)(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)C(=O)OCO)C(=O)OCO)C(=O)OCO)O)O)O)OCO

Canonical_SMILES OCOC(=O)[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)C(=O)OCO)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)OCO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)OCO)[C@@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C28H42O29/c29-1-47-22(43)17-6(34)5(33)11(39)26(55-17)53-15-8(36)13(41)28(57-19(15)24(45)49-3-31)54-16-9(37)12(40)27(56-20(16)25(46)50-4-32)52-14-7(35)10(38)21(42)51-18(14)23(44)48-2-30/h5-21,26-42H,1-4H2

InChI_3D 1S/C28H42O29/c29-1-47-22(43)17-6(34)5(33)11(39)26(55-17)53-15-8(36)13(41)28(57-19(15)24(45)49-3-31)54-16-9(37)12(40)27(56-20(16)25(46)50-4-32)52-14-7(35)10(38)21(42)51-18(14)23(44)48-2-30/h5-21,26-42H,1-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,26-,27-,28-/m0/s1

AuxInfo 1/0/N:25,26,27,28,13,9,14,15,16,18,17,20,19,10,11,12,5,6,7,8,21,1,2,3,4,22,24,23,47,48,49,50,38,37,39,40,41,43,42,45,44,46,29,30,31,32,51,52,53,54,33,55,56,57,34,36,35/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s17;s19;s20;;;;;d1;d2;d3;d4;s6s21;s5s22;s7s23;s8s24;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s26;s27;s28;s1s25;s2s26;s3s27;s4s28;s10s24;s11s22;s12s23;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:-1.2132,2.441,0;6.9411,13.1561,0;1.4839,6.0287,0;4.202,9.6004,0;-.8675,1.5027,0;7.2702,12.2119,0;1.8241,5.0883,0;4.5367,8.6581,0;-.8675,.4975,0;7.2525,11.2068,0;1.8182,4.0831,0;4.5249,7.6529,0;;8.1111,10.6941,0;2.6828,3.5806,0;5.3865,7.1453,0;.8675,.4975,0;8.9873,11.1763,0;3.5532,4.073,0;6.2598,7.6326,0;9.005,12.1813,0;.8675,1.5027,0;3.5591,5.0781,0;6.2716,8.6377,0;-2.5444,3.5492,0;7.2651,14.8576,0;1.788,7.7338,0;4.5161,11.3038,0;-.5734,3.2096,0;5.9587,13.3432,0;.4994,6.2042,0;3.2186,9.7817,0;8.1465,12.7042,0;0,2.0104,0;2.6946,5.5909,0;5.4101,9.1556,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;9.2109,9.3329,0;3.7985,2.2323,0;6.4943,5.7905,0;2.5912,.7997,0;10.716,11.4481,0;5.2786,4.365,0;7.9869,7.9146,0;9.3671,13.1134,0;-2.8901,4.4875,0;6.936,15.8019,0;1.4478,8.6742,0;4.1814,12.2461,0;-2.1987,2.6108,0;7.5943,13.9133,0;2.1282,6.7935,0;4.8508,10.3614,0;6.6283,9.5719,0;1.2132,2.441,0;3.9103,6.0144,0;-1.3597,1.4149,0;6.7765,12.1327,0;1.3314,5.0034,0;4.0435,8.5761,0;-1.36,.5838,0;6.7616,11.3018,0;1.3262,4.1724,0;4.0335,7.7451,0;-.321,-.3833,0;7.7834,10.3165,0;2.3595,3.1991,0;5.061,6.7658,0;1.0376,.0273,0;9.1491,10.7032,0;3.7205,3.6018,0;6.4244,7.1604,0;9.4956,12.0849,0;1.3597,1.4149,0;4.0508,4.9875,0;6.7628,8.5442,0;-2.0752,3.722,0;-3.0136,3.3763,0;6.793,14.693,0;7.7373,15.0222,0;1.3178,7.5637,0;2.2582,7.9039,0;4.0449,11.1364,0;4.9873,11.4711,0;-1.9551,-1.2359,0;.9521,-1.8113,0;9.0312,8.8663,0;3.6243,1.7637,0;6.3173,5.3229,0;2.9122,.4164,0;11.0303,11.0592,0;5.5974,3.9798,0;8.3034,7.5275,0;9.0541,13.5033,0;-3.3829,4.5724,0;7.2626,16.1805,0;1.7699,9.0566,0;4.5058,12.6266,0;

Duplicates DB13621

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13621.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13621.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13621.sdf

Formula	C₂₈H₄₂O₂₉
MW	842.62
InChIKey	PGQMFCVZFGJVNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	102
Rotat_Bonds	32
Unbranched_Chain	3
Chiral_Centers	20
ONatoms	29
HB_Donor	14
HB_Acceptor	18
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	25
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	29
Lipinski_Violations	3
XLogP3	0
XLogP	-7.14
logP	-11.746
PSA	453.03
MR	157.254
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1183.28258
PM7_Total_Energy_ev	-12567.99777
PM7_Electronic_Energy_ev	-146041.46429
PM7_Dipole_Debye	3.45215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.371
PM7_LUMO_Energy_ev	-0.285
PM7_COSMO_Area_square_ang	650.3
PM7_COSMO_Volue_cubic_ang	868.57
PM7_Electron_Affinity_ev	0.285
PM7_Ionization_Energy_ev	10.371
PM7_Energy_Gap_ev	10.086
PM7_Global_Hardness_ev	5.043
PM7_Global_Softness_ev	0.198294665873488
PM7_Chemical_Potential_ev	-5.328
PM7_Electronigativity_ev	5.328
PM7_Back_Donation_Energy_ev	-1.26075
PM7_Electrophilicity_ev	2.8145532421177872
OPENEYE_Name	hydroxymethyl (2~{S},3~{R},4~{S},5~{R},6~{S})-6-[(2~{S},3~{R},4~{R},5~{R},6~{S})-6-[(2~{S},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2~{S},3~{R},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	C(=O)(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)O)C(=O)OCO)C(=O)OCO)C(=O)OCO)O)O)O)OCO
Canonical_SMILES	OCOC(=O)[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)C(=O)OCO)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)OCO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)OCO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C28H42O29/c29-1-47-22(43)17-6(34)5(33)11(39)26(55-17)53-15-8(36)13(41)28(57-19(15)24(45)49-3-31)54-16-9(37)12(40)27(56-20(16)25(46)50-4-32)52-14-7(35)10(38)21(42)51-18(14)23(44)48-2-30/h5-21,26-42H,1-4H2
InChI_3D	1S/C28H42O29/c29-1-47-22(43)17-6(34)5(33)11(39)26(55-17)53-15-8(36)13(41)28(57-19(15)24(45)49-3-31)54-16-9(37)12(40)27(56-20(16)25(46)50-4-32)52-14-7(35)10(38)21(42)51-18(14)23(44)48-2-30/h5-21,26-42H,1-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,26-,27-,28-/m0/s1
AuxInfo	1/0/N:25,26,27,28,13,9,14,15,16,18,17,20,19,10,11,12,5,6,7,8,21,1,2,3,4,22,24,23,47,48,49,50,38,37,39,40,41,43,42,45,44,46,29,30,31,32,51,52,53,54,33,55,56,57,34,36,35/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s17;s19;s20;;;;;d1;d2;d3;d4;s6s21;s5s22;s7s23;s8s24;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s25;s26;s27;s28;s1s25;s2s26;s3s27;s4s28;s10s24;s11s22;s12s23;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:-1.2132,2.441,0;6.9411,13.1561,0;1.4839,6.0287,0;4.202,9.6004,0;-.8675,1.5027,0;7.2702,12.2119,0;1.8241,5.0883,0;4.5367,8.6581,0;-.8675,.4975,0;7.2525,11.2068,0;1.8182,4.0831,0;4.5249,7.6529,0;;8.1111,10.6941,0;2.6828,3.5806,0;5.3865,7.1453,0;.8675,.4975,0;8.9873,11.1763,0;3.5532,4.073,0;6.2598,7.6326,0;9.005,12.1813,0;.8675,1.5027,0;3.5591,5.0781,0;6.2716,8.6377,0;-2.5444,3.5492,0;7.2651,14.8576,0;1.788,7.7338,0;4.5161,11.3038,0;-.5734,3.2096,0;5.9587,13.3432,0;.4994,6.2042,0;3.2186,9.7817,0;8.1465,12.7042,0;0,2.0104,0;2.6946,5.5909,0;5.4101,9.1556,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;9.2109,9.3329,0;3.7985,2.2323,0;6.4943,5.7905,0;2.5912,.7997,0;10.716,11.4481,0;5.2786,4.365,0;7.9869,7.9146,0;9.3671,13.1134,0;-2.8901,4.4875,0;6.936,15.8019,0;1.4478,8.6742,0;4.1814,12.2461,0;-2.1987,2.6108,0;7.5943,13.9133,0;2.1282,6.7935,0;4.8508,10.3614,0;6.6283,9.5719,0;1.2132,2.441,0;3.9103,6.0144,0;-1.3597,1.4149,0;6.7765,12.1327,0;1.3314,5.0034,0;4.0435,8.5761,0;-1.36,.5838,0;6.7616,11.3018,0;1.3262,4.1724,0;4.0335,7.7451,0;-.321,-.3833,0;7.7834,10.3165,0;2.3595,3.1991,0;5.061,6.7658,0;1.0376,.0273,0;9.1491,10.7032,0;3.7205,3.6018,0;6.4244,7.1604,0;9.4956,12.0849,0;1.3597,1.4149,0;4.0508,4.9875,0;6.7628,8.5442,0;-2.0752,3.722,0;-3.0136,3.3763,0;6.793,14.693,0;7.7373,15.0222,0;1.3178,7.5637,0;2.2582,7.9039,0;4.0449,11.1364,0;4.9873,11.4711,0;-1.9551,-1.2359,0;.9521,-1.8113,0;9.0312,8.8663,0;3.6243,1.7637,0;6.3173,5.3229,0;2.9122,.4164,0;11.0303,11.0592,0;5.5974,3.9798,0;8.3034,7.5275,0;9.0541,13.5033,0;-3.3829,4.5724,0;7.2626,16.1805,0;1.7699,9.0566,0;4.5058,12.6266,0;
Duplicates	DB13621
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13621.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13621.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13621.sdf