CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190023 (104118)

Formula C₂₇H₂₈O₁₈

MW 640.51

InChIKey RFPZGZUMXXMVEL-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -4.03

logP -2.6224

PSA 306.73

MR 143.151

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -676.99352

PM7_Total_Energy_ev -9008.1371

PM7_Electronic_Energy_ev -89645.36451

PM7_Dipole_Debye 2.84052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 527.27

PM7_COSMO_Volue_cubic_ang 669.14

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -5.236

PM7_Electronigativity_ev 5.236

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 3.4295341506129597

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(=O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/f/h39H

InChI_3D 1S/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/t13-,15-,17+,18-,19-,20-,23+,24+,26+,27-/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,27,6,11,9,10,12,8,24,7,21,14,20,19,23,22,13,15,18,17,16,26,25,43,35,33,34,36,40,28,39,38,42,41,29,37,30,32,44,45,31/E:(39,40)/F:1,2,3,5,4,27,6,11,9,10,12,8,24,7,21,14,20,19,23,22,13,15,18,17,16,26,25,43,35,33,34,36,40,28,39,38,42,41,37,29,30,32,44,45,31/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s11;s12;s16;s19;s20;s21;s22;s23;s27;s15s25;s18s26;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;7.2639,-1.7276,0;6.613,-2.4868,0;6.263,-3.4291,0;5.2766,-3.5934,0;6.5194,-7.8914,0;7.5068,-7.7329,0;4.6366,-2.8249,0;5.8839,-7.1192,0;7.8623,-6.7927,0;4.9866,-1.8826,0;6.2395,-6.179,0;9.0091,-5.4708,0;2.5998,-1.5032,0;6.9318,-.7843,0;2.6052,1.5109,0;5.9766,-1.7088,0;7.2305,-6.011,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;8.2468,-1.9116,0;3.7561,-4.4598,0;4.9939,-8.7489,0;7.4816,-9.4827,0;3.7734,-2.3201,0;4.3786,-6.2268,0;9.6643,-4.7154,0;4.9893,-.8827,0;6.248,-5.179,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;7.0439,-2.7405,0;6.7547,-3.5197,0;5.444,-4.0645,0;6.6841,-8.3635,0;7.998,-7.8264,0;4.3134,-3.2064,0;5.5585,-7.4988,0;8.2917,-7.0489,0;4.4946,-1.7935,0;5.748,-6.087,0;9.3868,-5.7984,0;8.6314,-5.1431,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;8.5722,-1.532,0;3.7533,-4.9598,0;4.9881,-9.2489,0;7.9109,-9.739,0;3.339,-2.5676,0;3.9427,-6.4718,0;10.1553,-4.8103,0;

Duplicates ChEBI190023

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190023.sdf

Formula	C₂₇H₂₈O₁₈
MW	640.51
InChIKey	RFPZGZUMXXMVEL-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-4.03
logP	-2.6224
PSA	306.73
MR	143.151
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-676.99352
PM7_Total_Energy_ev	-9008.1371
PM7_Electronic_Energy_ev	-89645.36451
PM7_Dipole_Debye	2.84052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	527.27
PM7_COSMO_Volue_cubic_ang	669.14
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-5.236
PM7_Electronigativity_ev	5.236
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	3.4295341506129597
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{R},6~{S})-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(=O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/f/h39H
InChI_3D	1S/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/t13-,15-,17+,18-,19-,20-,23+,24+,26+,27-/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,27,6,11,9,10,12,8,24,7,21,14,20,19,23,22,13,15,18,17,16,26,25,43,35,33,34,36,40,28,39,38,42,41,29,37,30,32,44,45,31/E:(39,40)/F:1,2,3,5,4,27,6,11,9,10,12,8,24,7,21,14,20,19,23,22,13,15,18,17,16,26,25,43,35,33,34,36,40,28,39,38,42,41,37,29,30,32,44,45,31/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s11;s12;s16;s19;s20;s21;s22;s23;s27;s15s25;s18s26;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;7.2639,-1.7276,0;6.613,-2.4868,0;6.263,-3.4291,0;5.2766,-3.5934,0;6.5194,-7.8914,0;7.5068,-7.7329,0;4.6366,-2.8249,0;5.8839,-7.1192,0;7.8623,-6.7927,0;4.9866,-1.8826,0;6.2395,-6.179,0;9.0091,-5.4708,0;2.5998,-1.5032,0;6.9318,-.7843,0;2.6052,1.5109,0;5.9766,-1.7088,0;7.2305,-6.011,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;8.2468,-1.9116,0;3.7561,-4.4598,0;4.9939,-8.7489,0;7.4816,-9.4827,0;3.7734,-2.3201,0;4.3786,-6.2268,0;9.6643,-4.7154,0;4.9893,-.8827,0;6.248,-5.179,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;7.0439,-2.7405,0;6.7547,-3.5197,0;5.444,-4.0645,0;6.6841,-8.3635,0;7.998,-7.8264,0;4.3134,-3.2064,0;5.5585,-7.4988,0;8.2917,-7.0489,0;4.4946,-1.7935,0;5.748,-6.087,0;9.3868,-5.7984,0;8.6314,-5.1431,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;1.3004,-1.748,0;8.5722,-1.532,0;3.7533,-4.9598,0;4.9881,-9.2489,0;7.9109,-9.739,0;3.339,-2.5676,0;3.9427,-6.4718,0;10.1553,-4.8103,0;
Duplicates	ChEBI190023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190023.sdf