CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190073_s0 (104171)

Formula C₂₇H₂₈O₁₇

MW 624.51

InChIKey DUNZXXOAZWJFBE-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.46

logP -2.6791

PSA 286.5

MR 140.866

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -636.31551

PM7_Total_Energy_ev -8713.04917

PM7_Electronic_Energy_ev -79791.01925

PM7_Dipole_Debye 2.80795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 541.41

PM7_COSMO_Volue_cubic_ang 643.27

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -5.4145

PM7_Electronigativity_ev 5.4145

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 3.574784812827704

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(cc3O)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H28O17/c28-7-16-18(32)19(33)22(36)27(43-16)42-13-2-1-8(3-10(13)29)14-6-12(31)17-11(30)4-9(5-15(17)41-14)40-26-23(37)20(34)21(35)24(44-26)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/f/h38H

InChI_3D 1S/C27H28O17/c28-7-16-18(32)19(33)22(36)27(43-16)42-13-2-1-8(3-10(13)29)14-6-12(31)17-11(30)4-9(5-15(17)41-14)40-26-23(37)20(34)21(35)24(44-26)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/t16-,18-,19+,20+,21-,22+,23+,24-,26+,27-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,13,27,6,11,10,12,15,9,14,8,24,7,21,20,19,18,23,22,17,16,25,26,42,33,34,28,39,38,37,36,41,40,29,35,44,30,43,32,31/E:(38,39)/F:1,2,3,5,4,13,27,6,11,10,12,15,9,14,8,24,7,21,20,19,18,23,22,17,16,25,26,42,33,34,28,39,38,37,36,41,40,35,29,44,30,43,32,31/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;s16;s17;s18;;s20;s19;s20;s21;s22;s23;s24;d15;d16;s8s14;s17s25;s24s26;s10;s12;s16;s18;s19;s20;s21;s22;s23;s27;s9s26;s11s25;s1;s2;s3;s4;s5;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;7.2374,5.7121,0;8.2237,5.5473,0;-2.3728,.226,0;6.597,4.9441,0;8.5732,4.6048,0;-1.732,1.0005,0;6.9464,4.0016,0;9.7113,3.2754,0;2.5998,-1.5032,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;7.9363,3.8271,0;6.9541,.9939,0;.8675,-1.4978,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;5.7175,6.5795,0;8.2099,7.2972,0;-1.5038,-.2688,0;5.7335,4.4397,0;10.3617,2.5158,0;6.9485,3.0016,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;7.4051,6.1832,0;8.7155,5.6375,0;-2.5415,-.2447,0;6.274,5.3258,0;9.0042,4.8582,0;-1.4088,.6191,0;6.4544,3.9128,0;10.0912,3.6006,0;9.3315,2.9502,0;7.3874,1.2435,0;1.3004,-1.748,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;5.715,7.0795,0;8.6409,7.5506,0;-1.5008,-.7688,0;5.2992,4.6875,0;10.8532,2.6075,0;

Duplicates ChEBI190073_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190073_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190073_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190073_s0.sdf

Formula	C₂₇H₂₈O₁₇
MW	624.51
InChIKey	DUNZXXOAZWJFBE-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.46
logP	-2.6791
PSA	286.5
MR	140.866
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-636.31551
PM7_Total_Energy_ev	-8713.04917
PM7_Electronic_Energy_ev	-79791.01925
PM7_Dipole_Debye	2.80795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	541.41
PM7_COSMO_Volue_cubic_ang	643.27
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-5.4145
PM7_Electronigativity_ev	5.4145
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	3.574784812827704
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[5-hydroxy-2-[3-hydroxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(cc3O)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H28O17/c28-7-16-18(32)19(33)22(36)27(43-16)42-13-2-1-8(3-10(13)29)14-6-12(31)17-11(30)4-9(5-15(17)41-14)40-26-23(37)20(34)21(35)24(44-26)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/f/h38H
InChI_3D	1S/C27H28O17/c28-7-16-18(32)19(33)22(36)27(43-16)42-13-2-1-8(3-10(13)29)14-6-12(31)17-11(30)4-9(5-15(17)41-14)40-26-23(37)20(34)21(35)24(44-26)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/t16-,18-,19+,20+,21-,22+,23+,24-,26+,27-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,13,27,6,11,10,12,15,9,14,8,24,7,21,20,19,18,23,22,17,16,25,26,42,33,34,28,39,38,37,36,41,40,29,35,44,30,43,32,31/E:(38,39)/F:1,2,3,5,4,13,27,6,11,10,12,15,9,14,8,24,7,21,20,19,18,23,22,17,16,25,26,42,33,34,28,39,38,37,36,41,40,35,29,44,30,43,32,31/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;s16;s17;s18;;s20;s19;s20;s21;s22;s23;s24;d15;d16;s8s14;s17s25;s24s26;s10;s12;s16;s18;s19;s20;s21;s22;s23;s27;s9s26;s11s25;s1;s2;s3;s4;s5;s13;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;7.2374,5.7121,0;8.2237,5.5473,0;-2.3728,.226,0;6.597,4.9441,0;8.5732,4.6048,0;-1.732,1.0005,0;6.9464,4.0016,0;9.7113,3.2754,0;2.5998,-1.5032,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;7.9363,3.8271,0;6.9541,.9939,0;.8675,-1.4978,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;5.7175,6.5795,0;8.2099,7.2972,0;-1.5038,-.2688,0;5.7335,4.4397,0;10.3617,2.5158,0;6.9485,3.0016,0;-.8675,1.5031,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;3.9084,-.2548,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;7.4051,6.1832,0;8.7155,5.6375,0;-2.5415,-.2447,0;6.274,5.3258,0;9.0042,4.8582,0;-1.4088,.6191,0;6.4544,3.9128,0;10.0912,3.6006,0;9.3315,2.9502,0;7.3874,1.2435,0;1.3004,-1.748,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;5.715,7.0795,0;8.6409,7.5506,0;-1.5008,-.7688,0;5.2992,4.6875,0;10.8532,2.6075,0;
Duplicates	ChEBI190073_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190073_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190073_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190073_s0.sdf