CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03208 (3482)

Formula C₄₁H₃₂O₂₆

MW 940.69

InChIKey QJYNZEYHSMRWBK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 67

Number_Rings 6

Number_Bonds 104

Rotat_Bonds 31

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 26

HB_Donor 15

HB_Acceptor 20

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -2.77

logP 1.6861

PSA 444.18

MR 214.274

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -942.73639

PM7_Total_Energy_ev -13143.86683

PM7_Electronic_Energy_ev -160237.26064

PM7_Dipole_Debye 3.51646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 724.76

PM7_COSMO_Volue_cubic_ang 970.25

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -5.2315

PM7_Electronigativity_ev 5.2315

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 3.459561654658071

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)COC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O

Canonical_SMILES O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI 1/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2

InChI_3D 1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41-/m0/s1

AuxInfo 1/0/N:9,10,3,4,1,2,5,6,7,8,41,15,12,11,13,14,24,25,18,19,16,17,20,21,22,23,39,30,27,26,28,29,37,36,38,35,32,31,33,34,40,56,57,50,51,48,49,52,53,54,55,62,59,58,60,61,46,43,42,44,45,67,47,64,63,65,66/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)(21,22)(23,24)(25,26)(42,43)(44,45)(46,47)(48,49)(50,51)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;d1s2;d3s4;d5s6;d7s8;d9s10;s1;d2;s3;d4;s5;d6;s7;d8;s9;d10;d16s17;d18s19;d20s21;d22s23;d24s25;s11;s12;s13;s14;s15;;s36;s36;s37;s38;s39;d31;d32;d33;d34;d35;s39s40;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s36;s32s37;s33s38;s34s40;s35s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s36;s37;s38;s39;s40;s41;s41;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:3.7351,-1.7601,0;2.4049,-2.874,0;-.5123,-3.6162,0;-2.1438,-3.026,0;4.2593,2.8522,0;4.5589,1.1432,0;.2771,4.9147,0;1.9052,4.3149,0;-5.2369,-1.0375,0;-5.5415,.6706,0;2.7506,-1.9356,0;-1.1588,-2.8533,0;3.9191,1.9118,0;.9192,4.1479,0;-4.8994,-.0961,0;4.3805,-2.5307,0;3.0503,-3.6447,0;-.8542,-4.5615,0;-2.4858,-3.9712,0;5.2494,3.0258,0;5.549,1.3168,0;.6247,5.8579,0;2.2527,5.2581,0;-6.2264,-1.214,0;-6.5311,.4941,0;4.0414,-3.4769,0;-1.8427,-4.7438,0;5.8993,2.259,0;1.6142,6.0344,0;-6.8786,-.4491,0;2.1086,-1.169,0;-.8186,-1.9129,0;2.9341,1.7391,0;.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.4515,-.2296,0;.1659,-1.7374,0;2.2921,2.5057,0;-.412,3.0398,0;-3.2707,-.6853,0;0,2.0104,0;5.3649,-2.3551,0;2.7046,-4.583,0;-.2077,-5.3244,0;-3.4707,-4.1439,0;5.5896,3.9661,0;6.1888,.5483,0;-.0174,6.6246,0;3.2387,5.4249,0;-6.5638,-2.1553,0;-7.1731,1.2607,0;4.6834,-4.2436,0;-2.1829,-5.6841,0;6.8843,2.4317,0;1.9599,6.9727,0;-7.863,-.6247,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;3.9059,-1.2901,0;1.9123,-2.9597,0;-.0202,-3.5277,0;-2.4654,-2.6431,0;3.9377,3.235,0;4.3868,.6738,0;-.2155,4.8291,0;2.2245,3.9301,0;-4.9142,-1.4194,0;-5.3707,1.1405,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.535,-1.8849,0;3.0245,-4.9673,0;.2842,-5.2351,0;-3.6422,-4.6135,0;5.2674,4.3485,0;6.6816,.6332,0;-.5099,6.5382,0;3.4129,5.8936,0;-6.2406,-2.5368,0;-7.6656,1.1744,0;5.1759,-4.1573,0;-1.8608,-6.0665,0;7.0557,2.9013,0;1.64,7.357,0;-8.0331,-1.0949,0;

Duplicates DB03208

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03208.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03208.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03208.sdf

Formula	C₄₁H₃₂O₂₆
MW	940.69
InChIKey	QJYNZEYHSMRWBK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	67
Number_Rings	6
Number_Bonds	104
Rotat_Bonds	31
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	26
HB_Donor	15
HB_Acceptor	20
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-2.77
logP	1.6861
PSA	444.18
MR	214.274
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-942.73639
PM7_Total_Energy_ev	-13143.86683
PM7_Electronic_Energy_ev	-160237.26064
PM7_Dipole_Debye	3.51646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	724.76
PM7_COSMO_Volue_cubic_ang	970.25
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-5.2315
PM7_Electronigativity_ev	5.2315
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	3.459561654658071
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)c3cc(c(c(c3)O)O)O)OC(=O)c4cc(c(c(c4)O)O)O)COC(=O)c5cc(c(c(c5)O)O)O)OC(=O)c6cc(c(c(c6)O)O)O
Canonical_SMILES	O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI	1/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2
InChI_3D	1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41-/m0/s1
AuxInfo	1/0/N:9,10,3,4,1,2,5,6,7,8,41,15,12,11,13,14,24,25,18,19,16,17,20,21,22,23,39,30,27,26,28,29,37,36,38,35,32,31,33,34,40,56,57,50,51,48,49,52,53,54,55,62,59,58,60,61,46,43,42,44,45,67,47,64,63,65,66/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)(21,22)(23,24)(25,26)(42,43)(44,45)(46,47)(48,49)(50,51)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;d1s2;d3s4;d5s6;d7s8;d9s10;s1;d2;s3;d4;s5;d6;s7;d8;s9;d10;d16s17;d18s19;d20s21;d22s23;d24s25;s11;s12;s13;s14;s15;;s36;s36;s37;s38;s39;d31;d32;d33;d34;d35;s39s40;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s36;s32s37;s33s38;s34s40;s35s41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s36;s37;s38;s39;s40;s41;s41;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:3.7351,-1.7601,0;2.4049,-2.874,0;-.5123,-3.6162,0;-2.1438,-3.026,0;4.2593,2.8522,0;4.5589,1.1432,0;.2771,4.9147,0;1.9052,4.3149,0;-5.2369,-1.0375,0;-5.5415,.6706,0;2.7506,-1.9356,0;-1.1588,-2.8533,0;3.9191,1.9118,0;.9192,4.1479,0;-4.8994,-.0961,0;4.3805,-2.5307,0;3.0503,-3.6447,0;-.8542,-4.5615,0;-2.4858,-3.9712,0;5.2494,3.0258,0;5.549,1.3168,0;.6247,5.8579,0;2.2527,5.2581,0;-6.2264,-1.214,0;-6.5311,.4941,0;4.0414,-3.4769,0;-1.8427,-4.7438,0;5.8993,2.259,0;1.6142,6.0344,0;-6.8786,-.4491,0;2.1086,-1.169,0;-.8186,-1.9129,0;2.9341,1.7391,0;.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;2.4515,-.2296,0;.1659,-1.7374,0;2.2921,2.5057,0;-.412,3.0398,0;-3.2707,-.6853,0;0,2.0104,0;5.3649,-2.3551,0;2.7046,-4.583,0;-.2077,-5.3244,0;-3.4707,-4.1439,0;5.5896,3.9661,0;6.1888,.5483,0;-.0174,6.6246,0;3.2387,5.4249,0;-6.5638,-2.1553,0;-7.1731,1.2607,0;4.6834,-4.2436,0;-2.1829,-5.6841,0;6.8843,2.4317,0;1.9599,6.9727,0;-7.863,-.6247,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;3.9059,-1.2901,0;1.9123,-2.9597,0;-.0202,-3.5277,0;-2.4654,-2.6431,0;3.9377,3.235,0;4.3868,.6738,0;-.2155,4.8291,0;2.2245,3.9301,0;-4.9142,-1.4194,0;-5.3707,1.1405,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.535,-1.8849,0;3.0245,-4.9673,0;.2842,-5.2351,0;-3.6422,-4.6135,0;5.2674,4.3485,0;6.6816,.6332,0;-.5099,6.5382,0;3.4129,5.8936,0;-6.2406,-2.5368,0;-7.6656,1.1744,0;5.1759,-4.1573,0;-1.8608,-6.0665,0;7.0557,2.9013,0;1.64,7.357,0;-8.0331,-1.0949,0;
Duplicates	DB03208
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03208.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03208.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03208.sdf