CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197944 (2540849)

Formula C₂₄H₂₂O₁₀

MW 470.43

InChIKey ADILGNQVWRXLRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 1.3935

PSA 151.96

MR 118.329

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.34036

PM7_Total_Energy_ev -6194.59005

PM7_Electronic_Energy_ev -53317.86881

PM7_Dipole_Debye 5.96518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 440.11

PM7_COSMO_Volue_cubic_ang 516.34

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 2.8258724682349983

OPENEYE_Name 3-methoxy-2-phenyl-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-furo[2,3-h]chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3cc(c4c(c3o2)cco4)OC5C(C(C(C(O5)CO)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3c(=O)c(OC)c(oc3c3c2occ3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H22O10/c1-30-23-16(26)13-9-14(32-24-19(29)18(28)17(27)15(10-25)33-24)22-12(7-8-31-22)21(13)34-20(23)11-5-3-2-4-6-11/h2-9,15,17-19,24-25,27-29H,10H2,1H3

InChI_3D 1S/C24H22O10/c1-30-23-16(26)13-9-14(32-24-19(29)18(28)17(27)15(10-25)33-24)22-12(7-8-31-22)21(13)34-20(23)11-5-3-2-4-6-11/h2-9,15,17-19,24-25,27-29H,10H2,1H3/t15-,17-,18+,19-,24-/m1/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,8,7,24,10,9,11,14,21,16,19,18,20,15,13,12,17,22,32,25,30,29,31,34,26,33,28,27/E:(3,4)(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6;d4s5;d7;s9;d9s11;s7d12;s10;s11;d15s16;;s18;s18;s19;s20;;s21;d16;s8s12;s13s15;s21s22;s18;s19;s20;s24;s14s22;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s29;s30;s31;s32;/rC:-2.6114,2.5033,0;-1.7483,3.0083,0;-2.6114,1.5032,0;-.8763,2.5082,0;-1.7395,1.0031,0;2.814,2.4976,0;2.6038,-.4989,0;3.817,2.5999,0;2.6012,1.5124,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;3.4748,.0022,0;0,1.0056,0;.8679,-.4978,0;;4.6364,-3.2074,0;5.6223,-3.0401,0;3.9941,-2.4408,0;5.9695,-2.0968,0;4.3413,-1.4975,0;-.8639,-1.5012,0;7.1045,-.7647,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;5.3308,-1.3207,0;3.1186,-4.0784,0;5.6127,-4.7901,0;3.1294,-1.9386,0;7.753,-.0035,0;4.341,-.4975,0;-.8653,-.5012,0;-3.0452,2.752,0;-1.7505,3.5083,0;-3.0441,1.2526,0;-.4448,2.7607,0;-1.7395,.5031,0;2.4806,2.8702,0;2.6037,-.9989,0;4.0684,3.0321,0;4.8053,-3.678,0;6.1143,-3.1292,0;3.6721,-2.8233,0;6.4012,-2.3492,0;3.8491,-1.4099,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;7.4851,-1.089,0;6.7239,-.4404,0;3.1172,-4.5784,0;6.0443,-5.0425,0;2.6958,-2.1874,0;8.2448,-.0941,0;

Duplicates CHEMBL5197944

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197944.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197944.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197944.sdf

Formula	C₂₄H₂₂O₁₀
MW	470.43
InChIKey	ADILGNQVWRXLRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	1.3935
PSA	151.96
MR	118.329
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.34036
PM7_Total_Energy_ev	-6194.59005
PM7_Electronic_Energy_ev	-53317.86881
PM7_Dipole_Debye	5.96518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	440.11
PM7_COSMO_Volue_cubic_ang	516.34
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	2.8258724682349983
OPENEYE_Name	3-methoxy-2-phenyl-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-furo[2,3-h]chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3cc(c4c(c3o2)cco4)OC5C(C(C(C(O5)CO)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3c(=O)c(OC)c(oc3c3c2occ3)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H22O10/c1-30-23-16(26)13-9-14(32-24-19(29)18(28)17(27)15(10-25)33-24)22-12(7-8-31-22)21(13)34-20(23)11-5-3-2-4-6-11/h2-9,15,17-19,24-25,27-29H,10H2,1H3
InChI_3D	1S/C24H22O10/c1-30-23-16(26)13-9-14(32-24-19(29)18(28)17(27)15(10-25)33-24)22-12(7-8-31-22)21(13)34-20(23)11-5-3-2-4-6-11/h2-9,15,17-19,24-25,27-29H,10H2,1H3/t15-,17-,18+,19-,24-/m1/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,8,7,24,10,9,11,14,21,16,19,18,20,15,13,12,17,22,32,25,30,29,31,34,26,33,28,27/E:(3,4)(5,6)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6;d4s5;d7;s9;d9s11;s7d12;s10;s11;d15s16;;s18;s18;s19;s20;;s21;d16;s8s12;s13s15;s21s22;s18;s19;s20;s24;s14s22;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s29;s30;s31;s32;/rC:-2.6114,2.5033,0;-1.7483,3.0083,0;-2.6114,1.5032,0;-.8763,2.5082,0;-1.7395,1.0031,0;2.814,2.4976,0;2.6038,-.4989,0;3.817,2.5999,0;2.6012,1.5124,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;3.4748,.0022,0;0,1.0056,0;.8679,-.4978,0;;4.6364,-3.2074,0;5.6223,-3.0401,0;3.9941,-2.4408,0;5.9695,-2.0968,0;4.3413,-1.4975,0;-.8639,-1.5012,0;7.1045,-.7647,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;5.3308,-1.3207,0;3.1186,-4.0784,0;5.6127,-4.7901,0;3.1294,-1.9386,0;7.753,-.0035,0;4.341,-.4975,0;-.8653,-.5012,0;-3.0452,2.752,0;-1.7505,3.5083,0;-3.0441,1.2526,0;-.4448,2.7607,0;-1.7395,.5031,0;2.4806,2.8702,0;2.6037,-.9989,0;4.0684,3.0321,0;4.8053,-3.678,0;6.1143,-3.1292,0;3.6721,-2.8233,0;6.4012,-2.3492,0;3.8491,-1.4099,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;7.4851,-1.089,0;6.7239,-.4404,0;3.1172,-4.5784,0;6.0443,-5.0425,0;2.6958,-2.1874,0;8.2448,-.0941,0;
Duplicates	CHEMBL5197944
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197944.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197944.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197944.sdf