CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189041_s0 (103316)

Formula C₃₃H₃₈O₂₁

MW 770.65

InChIKey NJXJIGBLAUPGEX-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 21

HB_Donor 14

HB_Acceptor 16

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -5.42

logP -4.828

PSA 367.42

MR 171.96

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -830.65223

PM7_Total_Energy_ev -10766.60648

PM7_Electronic_Energy_ev -128617.4157

PM7_Dipole_Debye 7.7291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 571.31

PM7_COSMO_Volue_cubic_ang 815.21

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -5.4075

PM7_Electronigativity_ev 5.4075

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 3.5594712416311625

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)O)c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)c([C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1cccc(c1)O)O

InChI 1/C33H38O21/c34-6-12-17(38)20(41)23(44)29(51-12)15-19(40)14-10(37)5-11(8-2-1-3-9(36)4-8)50-27(14)16(30-24(45)21(42)18(39)13(7-35)52-30)28(15)53-33-26(47)22(43)25(46)31(54-33)32(48)49/h1-5,12-13,17-18,20-26,29-31,33-36,38-47H,6-7H2,(H,48,49)/f/h48H

InChI_3D 1S/C33H38O21/c34-6-12-17(38)20(41)23(44)29(51-12)15-19(40)14-10(37)5-11(8-2-1-3-9(36)4-8)50-27(14)16(30-24(45)21(42)18(39)13(7-35)52-30)28(15)53-33-26(47)22(43)25(46)31(54-33)32(48)49/h1-5,12-13,17-18,20-26,29-31,33-36,38-47H,6-7H2,(H,48,49)/t12-,13+,17-,18+,20-,21+,22-,23-,24-,25+,26-,29+,30+,31+,33-/m0/s1

AuxInfo 1/1/N:1,2,3,4,13,33,32,5,10,15,14,30,29,6,8,7,27,26,11,24,23,25,21,20,22,28,9,12,18,17,19,16,31,53,52,40,34,50,49,41,47,46,48,44,43,45,51,35,42,36,38,37,54,39/E:(48,49)/F:1,2,3,4,13,33,32,5,10,15,14,30,29,6,8,7,27,26,11,24,23,25,21,20,22,28,9,12,18,17,19,16,31,53,52,40,34,50,49,41,47,46,48,44,43,45,51,42,35,36,38,37,54,39/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;;d6s7;d3s4;s6d8;d7s8;;s5d13;s6s13;;s7;s8;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;d15;d16;s9s14;s17s29;s18s30;s19s31;s10;s11;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s33;s12s31;s1;s2;s3;s4;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:5.8638,3.3766,0;4.9988,2.8749,0;6.7339,2.8733,0;5.8651,1.3715,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.7389,1.8681,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.0361,3.046,0;.8674,3.2638,0;-1.5143,-.8772,0;-4.3679,2.1026,0;1.857,3.0876,0;-.8655,-1.645,0;-5.0086,1.3281,0;2.4989,3.8545,0;-1.2071,-2.5849,0;-4.6574,.3918,0;2.1611,4.7958,0;-2.1908,-2.7648,0;-3.6719,.2221,0;1.1714,4.972,0;-2.8396,-1.997,0;-3.0311,.9966,0;-.3392,5.8554,0;-3.4782,-2.7664,0;2.5998,-1.5032,0;-3.0532,3.2303,0;2.6052,1.5109,0;.5196,4.2068,0;-2.5046,-1.0493,0;-3.3758,1.9408,0;7.6045,1.3674,0;.8675,-1.4978,0;-4.6871,3.805,0;3.3729,2.2131,0;.6513,-2.5178,0;-6.1441,2.6598,0;4.0167,4.7256,0;-1.1994,-4.3349,0;-6.3783,.0743,0;2.1656,6.5458,0;-3.7025,-3.6464,0;-4.2622,-1.4253,0;-1.2025,6.3601,0;-4.1169,-3.5359,0;-1.5182,1.8762,0;5.8635,3.8766,0;4.566,3.1253,0;7.1664,3.1242,0;5.8632,.8715,0;3.9084,-.2548,0;.3752,3.1758,0;-1.685,-.4073,0;-4.8031,2.3488,0;1.6857,2.6179,0;-.5451,-1.2612,0;-5.4394,1.0743,0;2.82,3.4713,0;-.7145,-2.6705,0;-4.6544,-.1082,0;2.6538,4.8809,0;-2.0173,-3.2337,0;-3.2374,-.0253,0;1.3441,5.4412,0;-3.2744,-1.7501,0;-2.7078,.6152,0;-.5916,5.4237,0;-.0868,6.287,0;-3.863,-2.4471,0;-3.0935,-3.0858,0;8.0378,1.617,0;1.3004,-1.748,0;-4.5212,4.2767,0;3.8058,2.4633,0;.6521,-3.0178,0;-6.6358,2.5691,0;4.0179,5.2256,0;-.7653,-4.583,0;-6.5456,-.3969,0;2.5992,6.7947,0;-3.7003,-4.1464,0;-4.7541,-1.5146,0;-1.6369,6.1126,0;-4.6097,-3.4518,0;

Duplicates ChEBI189041_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189041_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189041_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189041_s0.sdf

Formula	C₃₃H₃₈O₂₁
MW	770.65
InChIKey	NJXJIGBLAUPGEX-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	21
HB_Donor	14
HB_Acceptor	16
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-5.42
logP	-4.828
PSA	367.42
MR	171.96
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-830.65223
PM7_Total_Energy_ev	-10766.60648
PM7_Electronic_Energy_ev	-128617.4157
PM7_Dipole_Debye	7.7291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	571.31
PM7_COSMO_Volue_cubic_ang	815.21
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-5.4075
PM7_Electronigativity_ev	5.4075
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	3.5594712416311625
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxyphenyl)-4-oxo-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)O)c2cc(=O)c3c(o2)c(c(c(c3O)C4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)c([C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)c(c2c1oc(cc2=O)c1cccc(c1)O)O
InChI	1/C33H38O21/c34-6-12-17(38)20(41)23(44)29(51-12)15-19(40)14-10(37)5-11(8-2-1-3-9(36)4-8)50-27(14)16(30-24(45)21(42)18(39)13(7-35)52-30)28(15)53-33-26(47)22(43)25(46)31(54-33)32(48)49/h1-5,12-13,17-18,20-26,29-31,33-36,38-47H,6-7H2,(H,48,49)/f/h48H
InChI_3D	1S/C33H38O21/c34-6-12-17(38)20(41)23(44)29(51-12)15-19(40)14-10(37)5-11(8-2-1-3-9(36)4-8)50-27(14)16(30-24(45)21(42)18(39)13(7-35)52-30)28(15)53-33-26(47)22(43)25(46)31(54-33)32(48)49/h1-5,12-13,17-18,20-26,29-31,33-36,38-47H,6-7H2,(H,48,49)/t12-,13+,17-,18+,20-,21+,22-,23-,24-,25+,26-,29+,30+,31+,33-/m0/s1
AuxInfo	1/1/N:1,2,3,4,13,33,32,5,10,15,14,30,29,6,8,7,27,26,11,24,23,25,21,20,22,28,9,12,18,17,19,16,31,53,52,40,34,50,49,41,47,46,48,44,43,45,51,35,42,36,38,37,54,39/E:(48,49)/F:1,2,3,4,13,33,32,5,10,15,14,30,29,6,8,7,27,26,11,24,23,25,21,20,22,28,9,12,18,17,19,16,31,53,52,40,34,50,49,41,47,46,48,44,43,45,51,42,35,36,38,37,54,39/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;;d6s7;d3s4;s6d8;d7s8;;s5d13;s6s13;;s7;s8;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;d15;d16;s9s14;s17s29;s18s30;s19s31;s10;s11;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s33;s12s31;s1;s2;s3;s4;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s33;s33;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:5.8638,3.3766,0;4.9988,2.8749,0;6.7339,2.8733,0;5.8651,1.3715,0;4.995,1.8749,0;1.736,-.0012,0;.868,1.5138,0;;1.7374,1.0057,0;6.7389,1.8681,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-4.0361,3.046,0;.8674,3.2638,0;-1.5143,-.8772,0;-4.3679,2.1026,0;1.857,3.0876,0;-.8655,-1.645,0;-5.0086,1.3281,0;2.4989,3.8545,0;-1.2071,-2.5849,0;-4.6574,.3918,0;2.1611,4.7958,0;-2.1908,-2.7648,0;-3.6719,.2221,0;1.1714,4.972,0;-2.8396,-1.997,0;-3.0311,.9966,0;-.3392,5.8554,0;-3.4782,-2.7664,0;2.5998,-1.5032,0;-3.0532,3.2303,0;2.6052,1.5109,0;.5196,4.2068,0;-2.5046,-1.0493,0;-3.3758,1.9408,0;7.6045,1.3674,0;.8675,-1.4978,0;-4.6871,3.805,0;3.3729,2.2131,0;.6513,-2.5178,0;-6.1441,2.6598,0;4.0167,4.7256,0;-1.1994,-4.3349,0;-6.3783,.0743,0;2.1656,6.5458,0;-3.7025,-3.6464,0;-4.2622,-1.4253,0;-1.2025,6.3601,0;-4.1169,-3.5359,0;-1.5182,1.8762,0;5.8635,3.8766,0;4.566,3.1253,0;7.1664,3.1242,0;5.8632,.8715,0;3.9084,-.2548,0;.3752,3.1758,0;-1.685,-.4073,0;-4.8031,2.3488,0;1.6857,2.6179,0;-.5451,-1.2612,0;-5.4394,1.0743,0;2.82,3.4713,0;-.7145,-2.6705,0;-4.6544,-.1082,0;2.6538,4.8809,0;-2.0173,-3.2337,0;-3.2374,-.0253,0;1.3441,5.4412,0;-3.2744,-1.7501,0;-2.7078,.6152,0;-.5916,5.4237,0;-.0868,6.287,0;-3.863,-2.4471,0;-3.0935,-3.0858,0;8.0378,1.617,0;1.3004,-1.748,0;-4.5212,4.2767,0;3.8058,2.4633,0;.6521,-3.0178,0;-6.6358,2.5691,0;4.0179,5.2256,0;-.7653,-4.583,0;-6.5456,-.3969,0;2.5992,6.7947,0;-3.7003,-4.1464,0;-4.7541,-1.5146,0;-1.6369,6.1126,0;-4.6097,-3.4518,0;
Duplicates	ChEBI189041_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189041_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189041_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189041_s0.sdf