CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191991_s0 (105692)

Formula C₂₃H₂₀O₁₃

MW 504.4

InChIKey ODVPGHBKUZXZJN-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.36

logP 0.4186

PSA 213.42

MR 118.481

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -469.78546

PM7_Total_Energy_ev -6933.08831

PM7_Electronic_Energy_ev -58594.42197

PM7_Dipole_Debye 3.11887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.617

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 452.93

PM7_COSMO_Volue_cubic_ang 528.29

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 9.617

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -5.3945

PM7_Electronigativity_ev 5.3945

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 3.4459005624629957

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C(=O)O)O)OC(=O)C)O)O

Canonical_SMILES CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI 1/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)/t18-,19-,20-,21-,23+/m0/s1

AuxInfo 1/1/N:23,1,2,3,5,4,13,17,6,11,9,12,15,14,10,8,7,19,21,20,18,16,22,26,30,29,31,24,33,34,25,32,36,27,35,28/E:(31,32)/F:23,1,2,3,5,4,13,17,6,11,9,12,15,14,10,8,7,19,21,20,18,16,22,26,30,29,31,24,33,34,32,25,36,27,35,28/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;s16;s18;s19;s20;s21;s17;d15;d16;d17;s8s14;s18s22;s9;s11;s12;s16;s19;s21;s10s22;s17s20;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;s22;s23;s23;s23;s29;s30;s31;s32;s33;s34;/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;9.2302,.153,0;6.3744,-3.213,0;8.5807,-.6074,0;8.2324,-1.5503,0;7.2462,-1.7163,0;6.6049,-.949,0;6.9532,-.0061,0;5.5065,-3.7096,0;2.5998,-1.5032,0;8.8964,1.0957,0;7.2385,-3.7163,0;2.6052,1.5109,0;7.9429,.1695,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;10.2135,-.0292,0;8.2206,-3.3002,0;5.7408,-.4457,0;6.9541,.9939,0;6.3783,-2.213,0;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;9.012,-.8603,0;8.7243,-1.6399,0;7.4145,-2.1871,0;6.2824,-1.3311,0;6.4611,.0821,0;5.7548,-4.1436,0;5.2582,-3.2757,0;5.0725,-3.958,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;10.5382,.351,0;8.6519,-3.5531,0;5.3068,-.694,0;

Duplicates ChEBI191991_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191991_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191991_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191991_s0.sdf

Formula	C₂₃H₂₀O₁₃
MW	504.4
InChIKey	ODVPGHBKUZXZJN-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.36
logP	0.4186
PSA	213.42
MR	118.481
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-469.78546
PM7_Total_Energy_ev	-6933.08831
PM7_Electronic_Energy_ev	-58594.42197
PM7_Dipole_Debye	3.11887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.617
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	452.93
PM7_COSMO_Volue_cubic_ang	528.29
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	9.617
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-5.3945
PM7_Electronigativity_ev	5.3945
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	3.4459005624629957
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-4-acetoxy-6-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenoxy]-3,5-dihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C(=O)O)O)OC(=O)C)O)O
Canonical_SMILES	CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O
InChI	1/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C23H20O13/c1-8(24)33-20-18(29)21(22(31)32)36-23(19(20)30)35-15-4-9(2-3-11(15)26)14-7-13(28)17-12(27)5-10(25)6-16(17)34-14/h2-7,18-21,23,25-27,29-30H,1H3,(H,31,32)/t18-,19-,20-,21-,23+/m0/s1
AuxInfo	1/1/N:23,1,2,3,5,4,13,17,6,11,9,12,15,14,10,8,7,19,21,20,18,16,22,26,30,29,31,24,33,34,25,32,36,27,35,28/E:(31,32)/F:23,1,2,3,5,4,13,17,6,11,9,12,15,14,10,8,7,19,21,20,18,16,22,26,30,29,31,24,33,34,32,25,36,27,35,28/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;;s6d13;s7s13;;;s16;s18;s19;s20;s21;s17;d15;d16;d17;s8s14;s18s22;s9;s11;s12;s16;s19;s21;s10s22;s17s20;s1;s2;s3;s4;s5;s13;s18;s19;s20;s21;s22;s23;s23;s23;s29;s30;s31;s32;s33;s34;/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;9.2302,.153,0;6.3744,-3.213,0;8.5807,-.6074,0;8.2324,-1.5503,0;7.2462,-1.7163,0;6.6049,-.949,0;6.9532,-.0061,0;5.5065,-3.7096,0;2.5998,-1.5032,0;8.8964,1.0957,0;7.2385,-3.7163,0;2.6052,1.5109,0;7.9429,.1695,0;6.9485,3.0016,0;-.8675,1.5031,0;.8675,-1.4978,0;10.2135,-.0292,0;8.2206,-3.3002,0;5.7408,-.4457,0;6.9541,.9939,0;6.3783,-2.213,0;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;9.012,-.8603,0;8.7243,-1.6399,0;7.4145,-2.1871,0;6.2824,-1.3311,0;6.4611,.0821,0;5.7548,-4.1436,0;5.2582,-3.2757,0;5.0725,-3.958,0;6.9475,3.5016,0;-1.2998,1.2518,0;1.3004,-1.748,0;10.5382,.351,0;8.6519,-3.5531,0;5.3068,-.694,0;
Duplicates	ChEBI191991_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191991_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191991_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191991_s0.sdf