CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191978_s0 (105682)

Formula C₂₇H₂₈O₁₇

MW 624.51

InChIKey WKPJKGBJWOCOIM-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 16

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 17

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.51

logP -1.9459

PSA 286.5

MR 141.728

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -639.07754

PM7_Total_Energy_ev -8713.21258

PM7_Electronic_Energy_ev -84204.3962

PM7_Dipole_Debye 6.46789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 528.39

PM7_COSMO_Volue_cubic_ang 658.96

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -5.123

PM7_Electronigativity_ev 5.123

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 3.217892226581658

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

SMILES c1cc(c(cc1c2c(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 O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O

InChI 1/C27H28O17/c1-7-15(31)17(33)20(36)26(40-7)43-23-16(32)14-12(30)5-9(41-27-21(37)18(34)19(35)24(44-27)25(38)39)6-13(14)42-22(23)8-2-3-10(28)11(29)4-8/h2-7,15,17-21,24,26-31,33-37H,1H3,(H,38,39)/f/h38H

InChI_3D 1S/C27H28O17/c1-7-15(31)17(33)20(36)26(40-7)43-23-16(32)14-12(30)5-9(41-27-21(37)18(34)19(35)24(44-27)25(38)39)6-13(14)42-22(23)8-2-3-10(28)11(29)4-8/h2-7,15,17-21,24,26-31,33-37H,1H3,(H,38,39)/t7-,15-,17+,18+,19-,20+,21+,24-,26+,27+/m1/s1

AuxInfo 1/1/N:27,1,2,3,5,4,24,6,11,9,10,12,8,7,21,14,20,19,18,23,22,13,15,17,16,26,25,33,34,35,40,28,39,38,37,42,41,29,36,32,43,30,44,31/E:(38,39)/F:27,1,2,3,5,4,24,6,11,9,10,12,8,7,21,14,20,19,18,23,22,13,15,17,16,26,25,33,34,35,40,28,39,38,37,42,41,36,29,32,43,30,44,31/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;s18;;s20;s19;s20;s21;s22;s23;s24;d14;d16;s8s13;s17s25;s24s26;s9;s10;s12;s16;s18;s19;s20;s21;s22;s23;s11s25;s15s26;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;5.2766,-3.5934,0;6.263,-3.4291,0;-2.3728,.226,0;4.6366,-2.8249,0;6.613,-2.4868,0;-1.732,1.0005,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;6.248,-5.179,0;-1.5038,-.2688,0;3.7734,-2.3201,0;-.8675,1.5031,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;5.444,-4.0645,0;6.7547,-3.5197,0;-2.5415,-.2447,0;4.3134,-3.2064,0;7.0439,-2.7405,0;-1.4088,.6191,0;4.4946,-1.7935,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;6.6789,-5.4327,0;-1.5008,-.7688,0;3.339,-2.5676,0;

Duplicates ChEBI191978_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191978_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191978_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191978_s0.sdf

Formula	C₂₇H₂₈O₁₇
MW	624.51
InChIKey	WKPJKGBJWOCOIM-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	16
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	17
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.51
logP	-1.9459
PSA	286.5
MR	141.728
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-639.07754
PM7_Total_Energy_ev	-8713.21258
PM7_Electronic_Energy_ev	-84204.3962
PM7_Dipole_Debye	6.46789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	528.39
PM7_COSMO_Volue_cubic_ang	658.96
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-5.123
PM7_Electronigativity_ev	5.123
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	3.217892226581658
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-7-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2c(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	O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O
InChI	1/C27H28O17/c1-7-15(31)17(33)20(36)26(40-7)43-23-16(32)14-12(30)5-9(41-27-21(37)18(34)19(35)24(44-27)25(38)39)6-13(14)42-22(23)8-2-3-10(28)11(29)4-8/h2-7,15,17-21,24,26-31,33-37H,1H3,(H,38,39)/f/h38H
InChI_3D	1S/C27H28O17/c1-7-15(31)17(33)20(36)26(40-7)43-23-16(32)14-12(30)5-9(41-27-21(37)18(34)19(35)24(44-27)25(38)39)6-13(14)42-22(23)8-2-3-10(28)11(29)4-8/h2-7,15,17-21,24,26-31,33-37H,1H3,(H,38,39)/t7-,15-,17+,18+,19-,20+,21+,24-,26+,27+/m1/s1
AuxInfo	1/1/N:27,1,2,3,5,4,24,6,11,9,10,12,8,7,21,14,20,19,18,23,22,13,15,17,16,26,25,33,34,35,40,28,39,38,37,42,41,29,36,32,43,30,44,31/E:(38,39)/F:27,1,2,3,5,4,24,6,11,9,10,12,8,7,21,14,20,19,18,23,22,13,15,17,16,26,25,33,34,35,40,28,39,38,37,42,41,36,29,32,43,30,44,31/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;s18;;s20;s19;s20;s21;s22;s23;s24;d14;d16;s8s13;s17s25;s24s26;s9;s10;s12;s16;s18;s19;s20;s21;s22;s23;s11s25;s15s26;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.737,3.0499,0;-3.0688,2.1065,0;-3.7096,1.332,0;-3.3584,.3957,0;5.2766,-3.5934,0;6.263,-3.4291,0;-2.3728,.226,0;4.6366,-2.8249,0;6.613,-2.4868,0;-1.732,1.0005,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;-1.7542,3.2342,0;2.6052,1.5109,0;-2.0768,1.9447,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-3.3881,3.8089,0;-5.2173,.4436,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;6.248,-5.179,0;-1.5038,-.2688,0;3.7734,-2.3201,0;-.8675,1.5031,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;-3.504,2.3526,0;-4.034,1.7125,0;-3.8501,.305,0;5.444,-4.0645,0;6.7547,-3.5197,0;-2.5415,-.2447,0;4.3134,-3.2064,0;7.0439,-2.7405,0;-1.4088,.6191,0;4.4946,-1.7935,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;-3.2222,4.2806,0;-5.6525,.6898,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;6.6789,-5.4327,0;-1.5008,-.7688,0;3.339,-2.5676,0;
Duplicates	ChEBI191978_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191978_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191978_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191978_s0.sdf