CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184855_s0 (99544)

Formula C₃₃H₃₆O₁₉

MW 736.64

InChIKey ABNJYLJKEJYEHP-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 14

ONatoms 19

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2.66

logP -2.2553

PSA 312.8

MR 168.438

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -725.02689

PM7_Total_Energy_ev -10148.83465

PM7_Electronic_Energy_ev -106128.66774

PM7_Dipole_Debye 10.74468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 621.15

PM7_COSMO_Volue_cubic_ang 778.28

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -5.335

PM7_Electronigativity_ev 5.335

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 3.3827222486332302

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(=O)C(O4)C)O)OC5C(C(C(C(O5)C)O)O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O

Canonical_SMILES C[C@@H]1O[C@H]([C@@H]([C@H](C1=O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C33H36O19/c1-9-20(37)24(41)29(51-32-26(43)22(39)19(36)10(2)48-32)28(47-9)18-14(35)8-16-17(21(18)38)13(34)7-15(50-16)11-3-5-12(6-4-11)49-33-27(44)23(40)25(42)30(52-33)31(45)46/h3-10,19,22-30,32-33,35-36,38-44H,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C33H36O19/c1-9-20(37)24(41)29(51-32-26(43)22(39)19(36)10(2)48-32)28(47-9)18-14(35)8-16-17(21(18)38)13(34)7-15(50-16)11-3-5-12(6-4-11)49-33-27(44)23(40)25(42)30(52-33)31(45)46/h3-10,19,22-30,32-33,35-36,38-44H,1-2H3,(H,45,46)/t9-,10-,19-,22-,23-,24-,25+,26-,27-,28-,29+,30+,32+,33-/m0/s1

AuxInfo 1/1/N:32,33,1,2,3,4,13,5,20,29,6,10,15,11,14,9,7,8,26,16,12,25,24,19,23,28,27,18,22,21,17,31,30,34,41,48,35,42,47,46,44,45,50,49,36,43,38,40,51,37,52,39/E:(3,4)(5,6)(45,46)/F:32,33,1,2,3,4,13,5,20,29,6,10,15,11,14,9,7,8,26,16,12,25,24,19,23,28,27,18,22,21,17,31,30,34,41,48,35,42,47,46,44,45,50,49,43,36,38,40,51,37,52,39/E:(3,4)(5,6)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;;s6d13;s7s13;;;s8;s16;s16;s17;s18s19;s21;s23;;s25;s24;s25;s26;s27;s28;s20;s29;d15;d16;d17;s9s14;s18s20;s21s30;s29s31;s11;s12;s17;s19;s23;s24;s25;s26;s27;s28;s10s30;s22s31;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.4913,-.5426,0;9.2339,3.834,0;-1.5143,-.8772,0;-3.1415,-1.4795,0;-2.8493,.2309,0;8.5869,4.5965,0;-2.1563,-1.6507,0;8.2416,5.5405,0;7.256,5.7097,0;-3.3901,-5.9467,0;-2.4059,-6.1237,0;6.6122,4.9445,0;-3.7344,-5.0078,0;-1.7594,-5.3539,0;6.9575,4.0005,0;-3.0879,-4.2381,0;-3.719,.7245,0;-.24,-4.4857,0;2.5998,-1.5032,0;-4.4773,-.3757,0;8.8971,2.8924,0;2.6052,1.5109,0;-1.8576,.0675,0;7.9466,3.8217,0;-2.0971,-4.4072,0;-.8675,1.5031,0;.8675,-1.4978,0;10.2178,4.0131,0;-4.1252,-1.6594,0;8.2354,7.2905,0;5.7399,6.5838,0;-5.1134,-6.2514,0;-3.0084,-7.7667,0;5.7465,4.444,0;-4.8599,-3.6677,0;6.9552,3.0005,0;-2.7491,-3.2972,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-1.1916,-1.2591,0;-3.1393,-1.9795,0;-2.6827,.7023,0;9.019,4.848,0;-1.7221,-1.8988,0;8.7338,5.6286,0;7.4258,6.18,0;-3.3908,-6.4467,0;-1.9732,-6.3743,0;6.2909,5.3276,0;-4.1671,-5.2584,0;-1.4389,-5.7378,0;6.4651,3.9138,0;-3.5213,-3.9887,0;-3.9658,.2897,0;-3.4722,1.1593,0;-4.1539,.9713,0;.0081,-4.9198,0;.1942,-4.2376,0;-.488,-4.0515,0;-.869,2.0031,0;.4343,-1.7476,0;10.5413,3.6319,0;-4.2932,-2.1303,0;8.6676,7.542,0;5.7396,7.0838,0;-5.2842,-6.7213,0;-2.6879,-8.1505,0;5.3133,4.6937,0;-5.3523,-3.7548,0;

Duplicates ChEBI184855_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184855_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184855_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184855_s0.sdf

Formula	C₃₃H₃₆O₁₉
MW	736.64
InChIKey	ABNJYLJKEJYEHP-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	14
ONatoms	19
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2.66
logP	-2.2553
PSA	312.8
MR	168.438
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-725.02689
PM7_Total_Energy_ev	-10148.83465
PM7_Electronic_Energy_ev	-106128.66774
PM7_Dipole_Debye	10.74468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	621.15
PM7_COSMO_Volue_cubic_ang	778.28
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-5.335
PM7_Electronigativity_ev	5.335
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	3.3827222486332302
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[4-[5,7-dihydroxy-6-[(2~{S},3~{R},4~{R},6~{S})-4-hydroxy-6-methyl-5-oxo-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]-4-oxo-chromen-2-yl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(=O)C(O4)C)O)OC5C(C(C(C(O5)C)O)O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O
Canonical_SMILES	C[C@@H]1O[C@H]([C@@H]([C@H](C1=O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C33H36O19/c1-9-20(37)24(41)29(51-32-26(43)22(39)19(36)10(2)48-32)28(47-9)18-14(35)8-16-17(21(18)38)13(34)7-15(50-16)11-3-5-12(6-4-11)49-33-27(44)23(40)25(42)30(52-33)31(45)46/h3-10,19,22-30,32-33,35-36,38-44H,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C33H36O19/c1-9-20(37)24(41)29(51-32-26(43)22(39)19(36)10(2)48-32)28(47-9)18-14(35)8-16-17(21(18)38)13(34)7-15(50-16)11-3-5-12(6-4-11)49-33-27(44)23(40)25(42)30(52-33)31(45)46/h3-10,19,22-30,32-33,35-36,38-44H,1-2H3,(H,45,46)/t9-,10-,19-,22-,23-,24-,25+,26-,27-,28-,29+,30+,32+,33-/m0/s1
AuxInfo	1/1/N:32,33,1,2,3,4,13,5,20,29,6,10,15,11,14,9,7,8,26,16,12,25,24,19,23,28,27,18,22,21,17,31,30,34,41,48,35,42,47,46,44,45,50,49,36,43,38,40,51,37,52,39/E:(3,4)(5,6)(45,46)/F:32,33,1,2,3,4,13,5,20,29,6,10,15,11,14,9,7,8,26,16,12,25,24,19,23,28,27,18,22,21,17,31,30,34,41,48,35,42,47,46,44,45,50,49,43,36,38,40,51,37,52,39/E:(3,4)(5,6)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;;s6d13;s7s13;;;s8;s16;s16;s17;s18s19;s21;s23;;s25;s24;s25;s26;s27;s28;s20;s29;d15;d16;d17;s9s14;s18s20;s21s30;s29s31;s11;s12;s17;s19;s23;s24;s25;s26;s27;s28;s10s30;s22s31;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.4913,-.5426,0;9.2339,3.834,0;-1.5143,-.8772,0;-3.1415,-1.4795,0;-2.8493,.2309,0;8.5869,4.5965,0;-2.1563,-1.6507,0;8.2416,5.5405,0;7.256,5.7097,0;-3.3901,-5.9467,0;-2.4059,-6.1237,0;6.6122,4.9445,0;-3.7344,-5.0078,0;-1.7594,-5.3539,0;6.9575,4.0005,0;-3.0879,-4.2381,0;-3.719,.7245,0;-.24,-4.4857,0;2.5998,-1.5032,0;-4.4773,-.3757,0;8.8971,2.8924,0;2.6052,1.5109,0;-1.8576,.0675,0;7.9466,3.8217,0;-2.0971,-4.4072,0;-.8675,1.5031,0;.8675,-1.4978,0;10.2178,4.0131,0;-4.1252,-1.6594,0;8.2354,7.2905,0;5.7399,6.5838,0;-5.1134,-6.2514,0;-3.0084,-7.7667,0;5.7465,4.444,0;-4.8599,-3.6677,0;6.9552,3.0005,0;-2.7491,-3.2972,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-1.1916,-1.2591,0;-3.1393,-1.9795,0;-2.6827,.7023,0;9.019,4.848,0;-1.7221,-1.8988,0;8.7338,5.6286,0;7.4258,6.18,0;-3.3908,-6.4467,0;-1.9732,-6.3743,0;6.2909,5.3276,0;-4.1671,-5.2584,0;-1.4389,-5.7378,0;6.4651,3.9138,0;-3.5213,-3.9887,0;-3.9658,.2897,0;-3.4722,1.1593,0;-4.1539,.9713,0;.0081,-4.9198,0;.1942,-4.2376,0;-.488,-4.0515,0;-.869,2.0031,0;.4343,-1.7476,0;10.5413,3.6319,0;-4.2932,-2.1303,0;8.6676,7.542,0;5.7396,7.0838,0;-5.2842,-6.7213,0;-2.6879,-8.1505,0;5.3133,4.6937,0;-5.3523,-3.7548,0;
Duplicates	ChEBI184855_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184855_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184855_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184855_s0.sdf