CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188095_s0 (102459)

Formula C₂₇H₂₆O₁₉

MW 654.49

InChIKey XHVVBGONQXFUQF-OMTDIAJWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 19

HB_Donor 11

HB_Acceptor 14

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2.95

logP -2.8812

PSA 323.8

MR 143.499

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -716.97779

PM7_Total_Energy_ev -9276.50345

PM7_Electronic_Energy_ev -93617.41166

PM7_Dipole_Debye 1.85643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev -1.524

PM7_COSMO_Area_square_ang 508.24

PM7_COSMO_Volue_cubic_ang 662.26

PM7_Electron_Affinity_ev 1.524

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -5.59

PM7_Electronigativity_ev 5.59

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 3.842609444171176

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

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

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

InChI 1/C27H26O19/c28-7-3-6(1-2-11(7)43-26-18(36)14(32)16(34)22(45-26)24(38)39)12-5-9(30)13-8(29)4-10(31)20(21(13)42-12)44-27-19(37)15(33)17(35)23(46-27)25(40)41/h1-5,14-19,22-23,26-29,31-37H,(H,38,39)(H,40,41)/f/h38,40H

InChI_3D 1S/C27H26O19/c28-7-3-6(1-2-11(7)43-26-18(36)14(32)16(34)22(45-26)24(38)39)12-5-9(30)13-8(29)4-10(31)20(21(13)42-12)44-27-19(37)15(33)17(35)23(46-27)25(40)41/h1-5,14-19,22-23,26-29,31-37H,(H,38,39)(H,40,41)/t14-,15-,16-,17-,18-,19-,22+,23-,26+,27+/m0/s1

AuxInfo 1/1/N:1,2,3,4,13,5,9,10,15,11,8,14,6,22,23,20,21,24,25,12,7,18,19,16,17,26,27,34,35,28,36,41,42,39,40,43,44,29,37,30,38,31,45,46,32,33/E:(38,39)(40,41)/F:1,2,3,4,13,5,9,10,15,11,8,14,6,22,23,20,21,24,25,12,7,18,19,16,17,26,27,34,35,28,36,41,42,39,40,43,44,37,29,38,30,31,45,46,32,33/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;;s5d13;s6s13;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;d16;d17;s7s14;s18s26;s19s27;s9;s10;s11;s16;s17;s20;s21;s22;s23;s24;s25;s8s26;s12s27;s1;s2;s3;s4;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.2236,3.8451,0;1.2787,4.9051,0;8.5732,4.6048,0;.2954,4.7234,0;8.2237,5.5473,0;-.6953,4.8937,0;7.2374,5.7121,0;-1.3326,4.1231,0;6.597,4.9441,0;-.9892,3.1838,0;6.9464,4.0016,0;.0014,3.0135,0;2.5998,-1.5032,0;8.8909,2.9021,0;1.9278,4.1444,0;2.6052,1.5109,0;7.9363,3.8271,0;.6488,3.7824,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;10.2066,4.0286,0;1.613,5.8476,0;8.2099,7.2972,0;-2.2162,5.7593,0;5.7175,6.5795,0;-2.8452,3.243,0;5.7335,4.4397,0;-1.9736,3.0078,0;6.9485,3.0016,0;.8676,2.5138,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;9.0042,4.8582,0;.2923,5.2234,0;8.7155,5.6375,0;-.5267,5.3645,0;7.4051,6.1832,0;-1.656,4.5044,0;6.274,5.3258,0;-.9876,2.6838,0;6.4544,3.9128,0;-.1685,2.5433,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;10.5318,3.6488,0;2.1047,5.9385,0;8.6409,7.5506,0;-2.2193,6.2593,0;5.7149,7.0795,0;-3.279,3.4916,0;5.2992,4.6875,0;-2.1435,2.5376,0;

Duplicates ChEBI188095_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188095_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188095_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188095_s0.sdf

Formula	C₂₇H₂₆O₁₉
MW	654.49
InChIKey	XHVVBGONQXFUQF-OMTDIAJWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	19
HB_Donor	11
HB_Acceptor	14
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2.95
logP	-2.8812
PSA	323.8
MR	143.499
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-716.97779
PM7_Total_Energy_ev	-9276.50345
PM7_Electronic_Energy_ev	-93617.41166
PM7_Dipole_Debye	1.85643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	-1.524
PM7_COSMO_Area_square_ang	508.24
PM7_COSMO_Volue_cubic_ang	662.26
PM7_Electron_Affinity_ev	1.524
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-5.59
PM7_Electronigativity_ev	5.59
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	3.842609444171176
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[4-[8-[(2~{S},3~{S},4~{S},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-4-oxo-chromen-2-yl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@@H]1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)c(cc3O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H26O19/c28-7-3-6(1-2-11(7)43-26-18(36)14(32)16(34)22(45-26)24(38)39)12-5-9(30)13-8(29)4-10(31)20(21(13)42-12)44-27-19(37)15(33)17(35)23(46-27)25(40)41/h1-5,14-19,22-23,26-29,31-37H,(H,38,39)(H,40,41)/f/h38,40H
InChI_3D	1S/C27H26O19/c28-7-3-6(1-2-11(7)43-26-18(36)14(32)16(34)22(45-26)24(38)39)12-5-9(30)13-8(29)4-10(31)20(21(13)42-12)44-27-19(37)15(33)17(35)23(46-27)25(40)41/h1-5,14-19,22-23,26-29,31-37H,(H,38,39)(H,40,41)/t14-,15-,16-,17-,18-,19-,22+,23-,26+,27+/m0/s1
AuxInfo	1/1/N:1,2,3,4,13,5,9,10,15,11,8,14,6,22,23,20,21,24,25,12,7,18,19,16,17,26,27,34,35,28,36,41,42,39,40,43,44,29,37,30,38,31,45,46,32,33/E:(38,39)(40,41)/F:1,2,3,4,13,5,9,10,15,11,8,14,6,22,23,20,21,24,25,12,7,18,19,16,17,26,27,34,35,28,36,41,42,39,40,43,44,37,29,38,30,31,45,46,32,33/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;;s5d13;s6s13;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d15;d16;d17;s7s14;s18s26;s19s27;s9;s10;s11;s16;s17;s20;s21;s22;s23;s24;s25;s8s26;s12s27;s1;s2;s3;s4;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.2236,3.8451,0;1.2787,4.9051,0;8.5732,4.6048,0;.2954,4.7234,0;8.2237,5.5473,0;-.6953,4.8937,0;7.2374,5.7121,0;-1.3326,4.1231,0;6.597,4.9441,0;-.9892,3.1838,0;6.9464,4.0016,0;.0014,3.0135,0;2.5998,-1.5032,0;8.8909,2.9021,0;1.9278,4.1444,0;2.6052,1.5109,0;7.9363,3.8271,0;.6488,3.7824,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;10.2066,4.0286,0;1.613,5.8476,0;8.2099,7.2972,0;-2.2162,5.7593,0;5.7175,6.5795,0;-2.8452,3.243,0;5.7335,4.4397,0;-1.9736,3.0078,0;6.9485,3.0016,0;.8676,2.5138,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;9.0042,4.8582,0;.2923,5.2234,0;8.7155,5.6375,0;-.5267,5.3645,0;7.4051,6.1832,0;-1.656,4.5044,0;6.274,5.3258,0;-.9876,2.6838,0;6.4544,3.9128,0;-.1685,2.5433,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;10.5318,3.6488,0;2.1047,5.9385,0;8.6409,7.5506,0;-2.2193,6.2593,0;5.7149,7.0795,0;-3.279,3.4916,0;5.2992,4.6875,0;-2.1435,2.5376,0;
Duplicates	ChEBI188095_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188095_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188095_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188095_s0.sdf