CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188294_s0 (102643)

Formula C₂₇H₂₆O₂₀

MW 670.49

InChIKey JONQSBBWXLTYCR-BASFAYMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 19

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 20

HB_Donor 12

HB_Acceptor 15

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -3.84

logP -3.1756

PSA 344.03

MR 145.522

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -741.39754

PM7_Total_Energy_ev -9571.51114

PM7_Electronic_Energy_ev -94099.89213

PM7_Dipole_Debye 5.78477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 556.04

PM7_COSMO_Volue_cubic_ang 689.92

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 8.138

PM7_Global_Hardness_ev 4.069

PM7_Global_Softness_ev 0.2457606291472106

PM7_Chemical_Potential_ev -5.333

PM7_Electronigativity_ev 5.333

PM7_Back_Donation_Energy_ev -1.01725

PM7_Electrophilicity_ev 3.494825387072991

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

SMILES c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=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](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@H]([C@@H]2O)O)O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H26O20/c28-7-3-6(43-26-18(37)14(33)16(35)22(46-26)24(39)40)4-10-11(7)13(32)21(20(44-10)5-1-8(29)12(31)9(30)2-5)45-27-19(38)15(34)17(36)23(47-27)25(41)42/h1-4,14-19,22-23,26-31,33-38H,(H,39,40)(H,41,42)/f/h39,41H

InChI_3D 1S/C27H26O20/c28-7-3-6(43-26-18(37)14(33)16(35)22(46-26)24(39)40)4-10-11(7)13(32)21(20(44-10)5-1-8(29)12(31)9(30)2-5)45-27-19(38)15(34)17(36)23(47-27)25(41)42/h1-4,14-19,22-23,26-31,33-38H,(H,39,40)(H,41,42)/t14-,15+,16-,17-,18-,19-,22+,23-,26+,27+/m0/s1

AuxInfo 1/1/N:1,2,4,3,5,10,11,8,9,7,6,12,14,22,23,20,21,24,25,13,15,18,19,16,17,26,27,36,34,35,37,28,42,43,40,41,44,45,29,38,30,39,46,31,47,32,33/E:(1,2)(8,9)(29,30)(39,40)(41,42)/F:1,2,4,3,5,10,11,8,9,7,6,12,14,22,23,20,21,24,25,13,15,18,19,16,17,26,27,36,34,35,37,28,42,43,40,41,44,45,38,29,39,30,46,31,47,32,33/E:(1,2)(8,9)(29,30)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d14;d16;d17;s7s13;s18s26;s19s27;s8;s9;s11;s12;s16;s17;s20;s21;s22;s23;s24;s25;s10s26;s15s27;s1;s2;s3;s4;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.737,3.0499,0;7.2639,-1.7276,0;-3.0688,2.1065,0;6.613,-2.4868,0;-3.7096,1.332,0;6.263,-3.4291,0;-3.3584,.3957,0;5.2766,-3.5934,0;-2.3728,.226,0;4.6366,-2.8249,0;-1.732,1.0005,0;4.9866,-1.8826,0;2.5998,-1.5032,0;-1.7542,3.2342,0;6.9318,-.7843,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.9766,-1.7088,0;6.9431,.9928,0;5.2151,4.002,0;.8675,-1.4978,0;6.9552,3.0005,0;-3.3881,3.8089,0;8.2468,-1.9116,0;-5.2173,.4436,0;6.248,-5.179,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;-1.5038,-.2688,0;3.7734,-2.3201,0;-.8675,1.5031,0;4.9893,-.8827,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;-3.504,2.3526,0;7.0439,-2.7405,0;-4.034,1.7125,0;6.7547,-3.5197,0;-3.8501,.305,0;5.444,-4.0645,0;-2.5415,-.2447,0;4.3134,-3.2064,0;-1.4088,.6191,0;4.4946,-1.7935,0;6.9404,.4928,0;5.648,4.2522,0;1.3004,-1.748,0;7.3876,2.7495,0;-3.2222,4.2806,0;8.5722,-1.532,0;-5.6525,.6898,0;6.6789,-5.4327,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;-1.5008,-.7688,0;3.339,-2.5676,0;

Duplicates ChEBI188294_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188294_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188294_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188294_s0.sdf

Formula	C₂₇H₂₆O₂₀
MW	670.49
InChIKey	JONQSBBWXLTYCR-BASFAYMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	19
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	20
HB_Donor	12
HB_Acceptor	15
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-3.84
logP	-3.1756
PSA	344.03
MR	145.522
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-741.39754
PM7_Total_Energy_ev	-9571.51114
PM7_Electronic_Energy_ev	-94099.89213
PM7_Dipole_Debye	5.78477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	556.04
PM7_COSMO_Volue_cubic_ang	689.92
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	8.138
PM7_Global_Hardness_ev	4.069
PM7_Global_Softness_ev	0.2457606291472106
PM7_Chemical_Potential_ev	-5.333
PM7_Electronigativity_ev	5.333
PM7_Back_Donation_Energy_ev	-1.01725
PM7_Electrophilicity_ev	3.494825387072991
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C(=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](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@H]([C@@H]2O)O)O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H26O20/c28-7-3-6(43-26-18(37)14(33)16(35)22(46-26)24(39)40)4-10-11(7)13(32)21(20(44-10)5-1-8(29)12(31)9(30)2-5)45-27-19(38)15(34)17(36)23(47-27)25(41)42/h1-4,14-19,22-23,26-31,33-38H,(H,39,40)(H,41,42)/f/h39,41H
InChI_3D	1S/C27H26O20/c28-7-3-6(43-26-18(37)14(33)16(35)22(46-26)24(39)40)4-10-11(7)13(32)21(20(44-10)5-1-8(29)12(31)9(30)2-5)45-27-19(38)15(34)17(36)23(47-27)25(41)42/h1-4,14-19,22-23,26-31,33-38H,(H,39,40)(H,41,42)/t14-,15+,16-,17-,18-,19-,22+,23-,26+,27+/m0/s1
AuxInfo	1/1/N:1,2,4,3,5,10,11,8,9,7,6,12,14,22,23,20,21,24,25,13,15,18,19,16,17,26,27,36,34,35,37,28,42,43,40,41,44,45,29,38,30,39,46,31,47,32,33/E:(1,2)(8,9)(29,30)(39,40)(41,42)/F:1,2,4,3,5,10,11,8,9,7,6,12,14,22,23,20,21,24,25,13,15,18,19,16,17,26,27,36,34,35,37,28,42,43,40,41,44,45,38,29,39,30,46,31,47,32,33/E:(1,2)(8,9)(29,30)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;d14;d16;d17;s7s13;s18s26;s19s27;s8;s9;s11;s12;s16;s17;s20;s21;s22;s23;s24;s25;s10s26;s15s27;s1;s2;s3;s4;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.737,3.0499,0;7.2639,-1.7276,0;-3.0688,2.1065,0;6.613,-2.4868,0;-3.7096,1.332,0;6.263,-3.4291,0;-3.3584,.3957,0;5.2766,-3.5934,0;-2.3728,.226,0;4.6366,-2.8249,0;-1.732,1.0005,0;4.9866,-1.8826,0;2.5998,-1.5032,0;-1.7542,3.2342,0;6.9318,-.7843,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.9766,-1.7088,0;6.9431,.9928,0;5.2151,4.002,0;.8675,-1.4978,0;6.9552,3.0005,0;-3.3881,3.8089,0;8.2468,-1.9116,0;-5.2173,.4436,0;6.248,-5.179,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;-1.5038,-.2688,0;3.7734,-2.3201,0;-.8675,1.5031,0;4.9893,-.8827,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;-3.504,2.3526,0;7.0439,-2.7405,0;-4.034,1.7125,0;6.7547,-3.5197,0;-3.8501,.305,0;5.444,-4.0645,0;-2.5415,-.2447,0;4.3134,-3.2064,0;-1.4088,.6191,0;4.4946,-1.7935,0;6.9404,.4928,0;5.648,4.2522,0;1.3004,-1.748,0;7.3876,2.7495,0;-3.2222,4.2806,0;8.5722,-1.532,0;-5.6525,.6898,0;6.6789,-5.4327,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;-1.5008,-.7688,0;3.339,-2.5676,0;
Duplicates	ChEBI188294_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188294_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188294_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188294_s0.sdf