CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189345 (2531410)

Formula C₂₄H₂₂O₁₀

MW 470.43

InChIKey BCMOCRMQUUKQHC-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 -299.40761

PM7_Total_Energy_ev -6195.07957

PM7_Electronic_Energy_ev -53046.07352

PM7_Dipole_Debye 7.52096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 431.69

PM7_COSMO_Volue_cubic_ang 522.22

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 2.9867650935934615

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

SMILES c1cc(cc(c1)OC2C(C(C(C(O2)CO)O)O)O)c3cc(=O)c4cc(c5c(c4o3)cco5)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cccc(c2)c2cc(=O)c3c(o2)c2ccoc2c(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C24H22O10/c1-30-17-8-14-15(26)9-16(33-22(14)13-5-6-31-23(13)17)11-3-2-4-12(7-11)32-24-21(29)20(28)19(27)18(10-25)34-24/h2-9,18-21,24-25,27-29H,10H2,1H3/t18-,19-,20+,21-,24-/m1/s1

AuxInfo 1/0/N:23,1,2,3,4,7,5,6,15,24,9,13,8,10,17,16,14,21,19,18,20,12,11,22,32,25,30,29,31,34,26,33,27,28/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s4;s2d5;d6;s8;d8s10;d3s5;s6d11;;s9d15;s10s15;;s18;s18;s19;s20;;s21;d17;s7s11;s12s16;s21s22;s18;s19;s20;s24;s13s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s15;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s29;s30;s31;s32;/rC:-2.6025,1.4956,0;-1.7328,1.0018,0;-2.6068,2.5007,0;2.814,2.4976,0;-.8718,2.5083,0;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;-1.7415,3.0122,0;3.4748,.0022,0;;0,1.0056,0;.8679,-.4978,0;-3.9525,5.6127,0;-3.3183,6.3859,0;-3.6054,4.6748,0;-2.3269,6.2195,0;-2.6141,4.5084,0;4.3413,-1.4975,0;-.6074,6.5444,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;-1.9698,5.28,0;-5.4616,4.7266,0;-4.8427,7.2453,0;-3.5981,3.6748,0;.3752,6.7301,0;-1.7459,4.0122,0;4.341,-.4975,0;-3.034,1.2431,0;-1.7306,.5018,0;-3.0416,2.7476,0;2.4806,2.8702,0;-.4392,2.7589,0;2.6037,-.9989,0;4.0684,3.0321,0;-.4327,-.2506,0;-4.2774,5.9927,0;-3.1516,6.8573,0;-4.0972,4.5848,0;-2.3321,6.7195,0;-2.7821,4.0375,0;3.8413,-1.4977,0;4.8413,-1.4973,0;4.3415,-1.9975,0;-.7002,7.0357,0;-.5145,6.0531,0;-5.8964,4.9734,0;-4.8478,7.7453,0;-4.0293,3.4217,0;.5405,7.202,0;

Duplicates CHEMBL5189345

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189345.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189345.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189345.sdf

Formula	C₂₄H₂₂O₁₀
MW	470.43
InChIKey	BCMOCRMQUUKQHC-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	-299.40761
PM7_Total_Energy_ev	-6195.07957
PM7_Electronic_Energy_ev	-53046.07352
PM7_Dipole_Debye	7.52096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	431.69
PM7_COSMO_Volue_cubic_ang	522.22
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	2.9867650935934615
OPENEYE_Name	6-methoxy-2-[3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]furo[2,3-h]chromen-4-one
SMILES	c1cc(cc(c1)OC2C(C(C(C(O2)CO)O)O)O)c3cc(=O)c4cc(c5c(c4o3)cco5)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cccc(c2)c2cc(=O)c3c(o2)c2ccoc2c(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H22O10/c1-30-17-8-14-15(26)9-16(33-22(14)13-5-6-31-23(13)17)11-3-2-4-12(7-11)32-24-21(29)20(28)19(27)18(10-25)34-24/h2-9,18-21,24-25,27-29H,10H2,1H3
InChI_3D	1S/C24H22O10/c1-30-17-8-14-15(26)9-16(33-22(14)13-5-6-31-23(13)17)11-3-2-4-12(7-11)32-24-21(29)20(28)19(27)18(10-25)34-24/h2-9,18-21,24-25,27-29H,10H2,1H3/t18-,19-,20+,21-,24-/m1/s1
AuxInfo	1/0/N:23,1,2,3,4,7,5,6,15,24,9,13,8,10,17,16,14,21,19,18,20,12,11,22,32,25,30,29,31,34,26,33,27,28/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s4;s2d5;d6;s8;d8s10;d3s5;s6d11;;s9d15;s10s15;;s18;s18;s19;s20;;s21;d17;s7s11;s12s16;s21s22;s18;s19;s20;s24;s13s22;s14s23;s1;s2;s3;s4;s5;s6;s7;s15;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s29;s30;s31;s32;/rC:-2.6025,1.4956,0;-1.7328,1.0018,0;-2.6068,2.5007,0;2.814,2.4976,0;-.8718,2.5083,0;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;-1.7415,3.0122,0;3.4748,.0022,0;;0,1.0056,0;.8679,-.4978,0;-3.9525,5.6127,0;-3.3183,6.3859,0;-3.6054,4.6748,0;-2.3269,6.2195,0;-2.6141,4.5084,0;4.3413,-1.4975,0;-.6074,6.5444,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;-1.9698,5.28,0;-5.4616,4.7266,0;-4.8427,7.2453,0;-3.5981,3.6748,0;.3752,6.7301,0;-1.7459,4.0122,0;4.341,-.4975,0;-3.034,1.2431,0;-1.7306,.5018,0;-3.0416,2.7476,0;2.4806,2.8702,0;-.4392,2.7589,0;2.6037,-.9989,0;4.0684,3.0321,0;-.4327,-.2506,0;-4.2774,5.9927,0;-3.1516,6.8573,0;-4.0972,4.5848,0;-2.3321,6.7195,0;-2.7821,4.0375,0;3.8413,-1.4977,0;4.8413,-1.4973,0;4.3415,-1.9975,0;-.7002,7.0357,0;-.5145,6.0531,0;-5.8964,4.9734,0;-4.8478,7.7453,0;-4.0293,3.4217,0;.5405,7.202,0;
Duplicates	CHEMBL5189345
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189345.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189345.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189345.sdf