CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31744 (9737)

Formula C₃₃H₄₀O₂₁

MW 772.67

InChIKey MGAFCXOXRHSKIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 21

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -4.26

logP -4.5961

PSA 348.58

MR 172.901

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -813.749

PM7_Total_Energy_ev -10792.59582

PM7_Electronic_Energy_ev -128575.28752

PM7_Dipole_Debye 2.6116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 587.02

PM7_COSMO_Volue_cubic_ang 828.94

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -5.2595

PM7_Electronigativity_ev 5.2595

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 3.25860999528802

OPENEYE_Name 3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2

InChI_3D 1S/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,31,32,33,7,10,11,12,9,25,26,27,8,19,21,20,14,16,18,17,22,13,15,24,23,28,29,30,49,50,51,39,40,41,45,47,46,34,42,44,43,48,35,36,37,38,52,53,54/E:(1,2)(3,4)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s9s13;s25s28;s26s29;s27s30;s10;s11;s12;s16;s17;s18;s19;s20;s21;s22;s31;s32;s33;s15s29;s24s28;s23s30;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.7179,-11.0915,0;4.6855,-4.3418,0;8.4198,-6.8061,0;8.7043,-10.9272,0;3.7,-4.1722,0;9.0684,-6.0449,0;7.0779,-10.323,0;5.3296,-3.5768,0;7.4353,-6.6308,0;9.0543,-9.9849,0;3.355,-3.2281,0;8.7289,-5.0987,0;7.4279,-9.3807,0;4.9846,-2.6326,0;7.0958,-5.6846,0;9.7052,-9.2257,0;1.8423,-4.108,0;8.7439,-3.3488,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.4179,-9.2069,0;3.9956,-2.4535,0;7.7409,-4.9138,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;6.1974,-11.9579,0;5.5517,-4.8415,0;8.0744,-7.7445,0;8.6894,-12.6771,0;3.7056,-5.9222,0;10.1845,-7.3928,0;5.5673,-9.4395,0;10.356,-8.4665,0;.9779,-4.6108,0;8.7524,-2.3488,0;4.9893,-.8827,0;7.4306,-8.3808,0;6.4536,-4.9181,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;7.8853,-11.5626,0;4.5156,-4.812,0;8.8514,-7.0585,0;9.196,-11.0178,0;3.2078,-4.2602,0;9.5028,-5.7973,0;6.7547,-10.7046,0;5.7625,-3.3267,0;6.9426,-6.7158,0;9.4852,-10.2386,0;3.0316,-2.8468,0;9.2219,-5.0151,0;6.9359,-9.2916,0;5.4771,-2.5462,0;6.6622,-5.9335,0;10.0848,-9.5511,0;9.3256,-8.9003,0;2.0937,-4.5402,0;1.5909,-3.6758,0;9.2439,-3.3531,0;8.2439,-3.3445,0;6.9563,3.5005,0;-1.2998,1.2518,0;.4343,-1.7476,0;6.1946,-12.4579,0;5.5519,-5.3415,0;8.3944,-8.1287,0;9.1202,-12.9308,0;3.2734,-6.1736,0;10.6774,-7.3092,0;5.1329,-9.6871,0;10.8475,-8.5585,0;.9795,-5.1108,0;9.1876,-2.1025,0;

Duplicates ChEBI31744

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31744.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31744.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31744.sdf

Formula	C₃₃H₄₀O₂₁
MW	772.67
InChIKey	MGAFCXOXRHSKIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	21
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-4.26
logP	-4.5961
PSA	348.58
MR	172.901
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-813.749
PM7_Total_Energy_ev	-10792.59582
PM7_Electronic_Energy_ev	-128575.28752
PM7_Dipole_Debye	2.6116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	587.02
PM7_COSMO_Volue_cubic_ang	828.94
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-5.2595
PM7_Electronigativity_ev	5.2595
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	3.25860999528802
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2
InChI_3D	1S/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,31,32,33,7,10,11,12,9,25,26,27,8,19,21,20,14,16,18,17,22,13,15,24,23,28,29,30,49,50,51,39,40,41,45,47,46,34,42,44,43,48,35,36,37,38,52,53,54/E:(1,2)(3,4)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s9s13;s25s28;s26s29;s27s30;s10;s11;s12;s16;s17;s18;s19;s20;s21;s22;s31;s32;s33;s15s29;s24s28;s23s30;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.7179,-11.0915,0;4.6855,-4.3418,0;8.4198,-6.8061,0;8.7043,-10.9272,0;3.7,-4.1722,0;9.0684,-6.0449,0;7.0779,-10.323,0;5.3296,-3.5768,0;7.4353,-6.6308,0;9.0543,-9.9849,0;3.355,-3.2281,0;8.7289,-5.0987,0;7.4279,-9.3807,0;4.9846,-2.6326,0;7.0958,-5.6846,0;9.7052,-9.2257,0;1.8423,-4.108,0;8.7439,-3.3488,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.4179,-9.2069,0;3.9956,-2.4535,0;7.7409,-4.9138,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;6.1974,-11.9579,0;5.5517,-4.8415,0;8.0744,-7.7445,0;8.6894,-12.6771,0;3.7056,-5.9222,0;10.1845,-7.3928,0;5.5673,-9.4395,0;10.356,-8.4665,0;.9779,-4.6108,0;8.7524,-2.3488,0;4.9893,-.8827,0;7.4306,-8.3808,0;6.4536,-4.9181,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;7.8853,-11.5626,0;4.5156,-4.812,0;8.8514,-7.0585,0;9.196,-11.0178,0;3.2078,-4.2602,0;9.5028,-5.7973,0;6.7547,-10.7046,0;5.7625,-3.3267,0;6.9426,-6.7158,0;9.4852,-10.2386,0;3.0316,-2.8468,0;9.2219,-5.0151,0;6.9359,-9.2916,0;5.4771,-2.5462,0;6.6622,-5.9335,0;10.0848,-9.5511,0;9.3256,-8.9003,0;2.0937,-4.5402,0;1.5909,-3.6758,0;9.2439,-3.3531,0;8.2439,-3.3445,0;6.9563,3.5005,0;-1.2998,1.2518,0;.4343,-1.7476,0;6.1946,-12.4579,0;5.5519,-5.3415,0;8.3944,-8.1287,0;9.1202,-12.9308,0;3.2734,-6.1736,0;10.6774,-7.3092,0;5.1329,-9.6871,0;10.8475,-8.5585,0;.9795,-5.1108,0;9.1876,-2.1025,0;
Duplicates	ChEBI31744
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31744.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31744.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31744.sdf