CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190104_s0 (104197)

Formula C₂₃H₂₀O₁₃

MW 504.4

InChIKey QZRLCSNTKHSVAP-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.3

logP 0.1739

PSA 194.58

MR 117.253

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.70044

PM7_Total_Energy_ev -6931.23623

PM7_Electronic_Energy_ev -56973.7524

PM7_Dipole_Debye 3.34353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 452.46

PM7_COSMO_Volue_cubic_ang 519.65

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 3.2451448979591837

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc4c(c3O)OCO4)OC)OC5C(C(C(C(O5)C(=O)O)O)O)O

Canonical_SMILES COc1c(oc2c(c1=O)c(O)c1c(c2)OCO1)c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)/t15-,16-,17-,21-,23+/m0/s1

AuxInfo 1/1/N:23,1,2,3,4,5,17,6,11,8,9,7,12,14,20,19,21,13,10,15,18,16,22,30,24,33,32,34,25,31,36,27,28,35,26,29/E:(2,3)(4,5)(29,30)/F:23,1,2,3,4,5,17,6,11,8,9,7,12,14,20,19,21,13,10,15,18,16,22,30,24,33,32,34,31,25,36,27,28,35,26,29/E:(2,3)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s5;d9;s3d4;d7s10;s6;s7;d13s14;;;s16;s18;s19;s20;s21;;d14;d16;s8s13;s9s17;s10s17;s18s22;s12;s16;s19;s20;s21;s11s22;s15s23;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s30;s31;s32;s33;s34;/rC:-.861,-1.5013,0;-1.7306,.0001,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;2.6037,-.4989,0;-.8653,-.5012,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-2.6049,-1.5089,0;2.6012,1.5124,0;;.8679,1.5135,0;0,1.0057,0;-5.7459,-2.8522,0;5.0234,.501,0;-5.096,-3.6123,0;-4.7472,-4.555,0;-3.7609,-4.7205,0;-3.12,-3.9529,0;-3.4688,-3.0101,0;-1.521,2.8763,0;.8679,2.5135,0;-5.4126,-1.9094,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-4.4586,-2.835,0;2.5998,2.5124,0;-6.729,-3.035,0;-4.7344,-6.3049,0;-2.2415,-5.5888,0;-2.2562,-3.4491,0;-3.4703,-2.0101,0;-1.5181,1.8763,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7286,-2.5051,0;-3.0331,-.2531,0;2.6029,-.9989,0;5.3951,.8354,0;5.3949,.1663,0;-5.5272,-3.8654,0;-5.239,-4.6449,0;-3.9289,-5.1914,0;-2.7973,-4.3348,0;-2.9767,-2.9216,0;-1.021,2.8778,0;-2.021,2.8749,0;-1.5224,3.3763,0;2.1665,2.7618,0;-7.054,-2.655,0;-5.1656,-6.5581,0;-2.2393,-6.0888,0;-1.8221,-3.6972,0;

Duplicates ChEBI190104_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190104_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190104_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190104_s0.sdf

Formula	C₂₃H₂₀O₁₃
MW	504.4
InChIKey	QZRLCSNTKHSVAP-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.3
logP	0.1739
PSA	194.58
MR	117.253
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.70044
PM7_Total_Energy_ev	-6931.23623
PM7_Electronic_Energy_ev	-56973.7524
PM7_Dipole_Debye	3.34353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	452.46
PM7_COSMO_Volue_cubic_ang	519.65
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	3.2451448979591837
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc4c(c3O)OCO4)OC)OC5C(C(C(C(O5)C(=O)O)O)O)O
Canonical_SMILES	COc1c(oc2c(c1=O)c(O)c1c(c2)OCO1)c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)/t15-,16-,17-,21-,23+/m0/s1
AuxInfo	1/1/N:23,1,2,3,4,5,17,6,11,8,9,7,12,14,20,19,21,13,10,15,18,16,22,30,24,33,32,34,25,31,36,27,28,35,26,29/E:(2,3)(4,5)(29,30)/F:23,1,2,3,4,5,17,6,11,8,9,7,12,14,20,19,21,13,10,15,18,16,22,30,24,33,32,34,31,25,36,27,28,35,26,29/E:(2,3)(4,5)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s5;d9;s3d4;d7s10;s6;s7;d13s14;;;s16;s18;s19;s20;s21;;d14;d16;s8s13;s9s17;s10s17;s18s22;s12;s16;s19;s20;s21;s11s22;s15s23;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s21;s22;s23;s23;s23;s30;s31;s32;s33;s34;/rC:-.861,-1.5013,0;-1.7306,.0001,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;2.6037,-.4989,0;-.8653,-.5012,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;3.4726,1.0054,0;-2.6049,-1.5089,0;2.6012,1.5124,0;;.8679,1.5135,0;0,1.0057,0;-5.7459,-2.8522,0;5.0234,.501,0;-5.096,-3.6123,0;-4.7472,-4.555,0;-3.7609,-4.7205,0;-3.12,-3.9529,0;-3.4688,-3.0101,0;-1.521,2.8763,0;.8679,2.5135,0;-5.4126,-1.9094,0;.8679,-.4978,0;4.4307,-.3142,0;4.4313,1.3165,0;-4.4586,-2.835,0;2.5998,2.5124,0;-6.729,-3.035,0;-4.7344,-6.3049,0;-2.2415,-5.5888,0;-2.2562,-3.4491,0;-3.4703,-2.0101,0;-1.5181,1.8763,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7286,-2.5051,0;-3.0331,-.2531,0;2.6029,-.9989,0;5.3951,.8354,0;5.3949,.1663,0;-5.5272,-3.8654,0;-5.239,-4.6449,0;-3.9289,-5.1914,0;-2.7973,-4.3348,0;-2.9767,-2.9216,0;-1.021,2.8778,0;-2.021,2.8749,0;-1.5224,3.3763,0;2.1665,2.7618,0;-7.054,-2.655,0;-5.1656,-6.5581,0;-2.2393,-6.0888,0;-1.8221,-3.6972,0;
Duplicates	ChEBI190104_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190104_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190104_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190104_s0.sdf