CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15488 (12489)

Formula C₃₅H₄₆O₂₀

MW 786.74

InChIKey FSBUXLDOLNLABB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 105

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 20

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -2.58

logP -3.1917

PSA 324.44

MR 180.806

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -785.53162

PM7_Total_Energy_ev -10824.43439

PM7_Electronic_Energy_ev -125544.68263

PM7_Dipole_Debye 6.86544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 659.06

PM7_COSMO_Volue_cubic_ang 883.12

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 7.936

PM7_Global_Hardness_ev 3.968

PM7_Global_Softness_ev 0.25201612903225806

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -0.992

PM7_Electrophilicity_ev 3.132585181451613

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OCCc4ccc(c(c4)O)O)O)OC5C(C(C(C(O5)C)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3

InChI_3D 1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1

AuxInfo 1/0/N:31,1,2,13,3,4,14,32,35,5,6,33,34,25,7,8,9,10,11,12,26,27,15,19,20,16,17,23,22,24,21,18,29,30,28,51,40,41,42,43,36,46,47,44,45,49,48,50,55,54,37,38,39,52,53/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s8;s26;s27;s32;d15;s25s28;s26s29;s27s30;s9;s10;s11;s12;s16;s17;s19;s20;s22;s23;s24;s33;s15s21;s18s28;s29s34;s30s35;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:5.1482,.2468,0;-1.7321,9.2116,0;5.7824,-.5264,0;-2.3708,9.981,0;6.4866,1.351,0;-3.064,8.0995,0;5.4953,1.1847,0;-2.0736,8.2717,0;6.7737,-.3601,0;-3.3611,9.8089,0;7.1309,.5795,0;-3.7127,8.8672,0;4.8577,1.9551,0;5.2062,2.8924,0;4.5686,3.6628,0;;7.4621,6.992,0;1.8182,4.0831,0;-.8675,.4975,0;7.1329,7.9363,0;2.467,4.8442,0;.8675,.4975,0;6.8132,6.231,0;.8337,4.2588,0;-.8675,1.5027,0;6.1449,8.1215,0;2.1278,5.7904,0;.8675,1.5027,0;5.8252,6.4162,0;.4946,5.205,0;-2.5903,1.1954,0;-1.4316,7.505,0;4.6425,9.0187,0;3.8533,6.0825,0;-.7895,6.7383,0;4.9171,4.6002,0;0,2.0104,0;5.4861,7.3624,0;1.1399,5.9756,0;7.4079,-1.1333,0;-3.9998,10.5784,0;8.1171,.745,0;-4.698,8.696,0;1.1236,-1.3417,0;8.5737,5.6404,0;-1.4629,-1.1481,0;8.8601,8.2182,0;2.5912,.7997,0;6.1985,4.5925,0;-.8909,3.9617,0;3.7839,9.5315,0;3.5827,3.4959,0;1.2132,2.441,0;4.8393,6.2493,0;-.1475,5.9717,0;4.6551,.1641,0;-1.2394,9.2972,0;5.6068,-.9946,0;-2.1979,10.4502,0;6.6601,1.8199,0;-3.2347,7.6296,0;4.3648,1.8716,0;5.6992,2.9759,0;-.321,-.3833,0;7.898,7.2368,0;2.2498,3.8306,0;-1.36,.5838,0;7.1388,8.4362,0;2.9015,5.0916,0;1.0376,.0273,0;7.244,5.9772,0;.8322,3.7588,0;-1.0404,1.9719,0;6.3219,8.5891,0;2.1322,6.2904,0;1.3597,1.4149,0;5.8208,5.9162,0;.0608,4.9563,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.8149,7.184,0;-1.0482,7.826,0;4.8988,9.448,0;4.3861,8.5895,0;3.9367,5.5895,0;3.7698,6.5754,0;-1.1729,6.4173,0;-.4062,7.0594,0;7.2316,-1.6012,0;-3.8263,11.0473,0;8.4353,.3593,0;-5.0184,9.0798,0;.9521,-1.8113,0;9.0669,5.7224,0;-1.9551,-1.2359,0;9.0371,8.6858,0;2.9122,.4164,0;6.5161,4.2063,0;-1.0637,3.4925,0;3.7913,10.0314,0;

Duplicates DB15488

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15488.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15488.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15488.sdf

Formula	C₃₅H₄₆O₂₀
MW	786.74
InChIKey	FSBUXLDOLNLABB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	105
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	20
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-2.58
logP	-3.1917
PSA	324.44
MR	180.806
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-785.53162
PM7_Total_Energy_ev	-10824.43439
PM7_Electronic_Energy_ev	-125544.68263
PM7_Dipole_Debye	6.86544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	659.06
PM7_COSMO_Volue_cubic_ang	883.12
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	7.936
PM7_Global_Hardness_ev	3.968
PM7_Global_Softness_ev	0.25201612903225806
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-0.992
PM7_Electrophilicity_ev	3.132585181451613
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1C=CC(=O)OC2C(C(C(OC2COC3C(C(C(C(O3)CO)O)O)O)OCCc4ccc(c(c4)O)O)O)OC5C(C(C(C(O5)C)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3
InChI_3D	1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1
AuxInfo	1/0/N:31,1,2,13,3,4,14,32,35,5,6,33,34,25,7,8,9,10,11,12,26,27,15,19,20,16,17,23,22,24,21,18,29,30,28,51,40,41,42,43,36,46,47,44,45,49,48,50,55,54,37,38,39,52,53/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s8;s26;s27;s32;d15;s25s28;s26s29;s27s30;s9;s10;s11;s12;s16;s17;s19;s20;s22;s23;s24;s33;s15s21;s18s28;s29s34;s30s35;s1;s2;s3;s4;s5;s6;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:5.1482,.2468,0;-1.7321,9.2116,0;5.7824,-.5264,0;-2.3708,9.981,0;6.4866,1.351,0;-3.064,8.0995,0;5.4953,1.1847,0;-2.0736,8.2717,0;6.7737,-.3601,0;-3.3611,9.8089,0;7.1309,.5795,0;-3.7127,8.8672,0;4.8577,1.9551,0;5.2062,2.8924,0;4.5686,3.6628,0;;7.4621,6.992,0;1.8182,4.0831,0;-.8675,.4975,0;7.1329,7.9363,0;2.467,4.8442,0;.8675,.4975,0;6.8132,6.231,0;.8337,4.2588,0;-.8675,1.5027,0;6.1449,8.1215,0;2.1278,5.7904,0;.8675,1.5027,0;5.8252,6.4162,0;.4946,5.205,0;-2.5903,1.1954,0;-1.4316,7.505,0;4.6425,9.0187,0;3.8533,6.0825,0;-.7895,6.7383,0;4.9171,4.6002,0;0,2.0104,0;5.4861,7.3624,0;1.1399,5.9756,0;7.4079,-1.1333,0;-3.9998,10.5784,0;8.1171,.745,0;-4.698,8.696,0;1.1236,-1.3417,0;8.5737,5.6404,0;-1.4629,-1.1481,0;8.8601,8.2182,0;2.5912,.7997,0;6.1985,4.5925,0;-.8909,3.9617,0;3.7839,9.5315,0;3.5827,3.4959,0;1.2132,2.441,0;4.8393,6.2493,0;-.1475,5.9717,0;4.6551,.1641,0;-1.2394,9.2972,0;5.6068,-.9946,0;-2.1979,10.4502,0;6.6601,1.8199,0;-3.2347,7.6296,0;4.3648,1.8716,0;5.6992,2.9759,0;-.321,-.3833,0;7.898,7.2368,0;2.2498,3.8306,0;-1.36,.5838,0;7.1388,8.4362,0;2.9015,5.0916,0;1.0376,.0273,0;7.244,5.9772,0;.8322,3.7588,0;-1.0404,1.9719,0;6.3219,8.5891,0;2.1322,6.2904,0;1.3597,1.4149,0;5.8208,5.9162,0;.0608,4.9563,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.8149,7.184,0;-1.0482,7.826,0;4.8988,9.448,0;4.3861,8.5895,0;3.9367,5.5895,0;3.7698,6.5754,0;-1.1729,6.4173,0;-.4062,7.0594,0;7.2316,-1.6012,0;-3.8263,11.0473,0;8.4353,.3593,0;-5.0184,9.0798,0;.9521,-1.8113,0;9.0669,5.7224,0;-1.9551,-1.2359,0;9.0371,8.6858,0;2.9122,.4164,0;6.5161,4.2063,0;-1.0637,3.4925,0;3.7913,10.0314,0;
Duplicates	DB15488
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15488.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15488.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15488.sdf