CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198470 (2541395)

Formula C₂₃H₁₈O₇

MW 406.39

InChIKey ZGSZKBOYAILLMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 3.7146

PSA 124.29

MR 108.116

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.47119

PM7_Total_Energy_ev -5134.87493

PM7_Electronic_Energy_ev -40627.86422

PM7_Dipole_Debye 3.87605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.688

PM7_COSMO_Area_square_ang 393.58

PM7_COSMO_Volue_cubic_ang 451.83

PM7_Electron_Affinity_ev 0.688

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 8.808

PM7_Global_Hardness_ev 4.404

PM7_Global_Softness_ev 0.22706630336058128

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.101

PM7_Electrophilicity_ev 2.9437402361489555

OPENEYE_Name (2~{R},3~{S})-3-[2-(2,4-dihydroxyphenyl)-2-oxo-ethyl]-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

SMILES c1cc(cc2c1C(=O)C(C(O2)c3ccc(cc3)O)CC(=O)c4ccc(cc4O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1CC(=O)c1ccc(cc1O)O

InChI 1/C23H18O7/c24-13-3-1-12(2-4-13)23-18(11-20(28)16-7-5-14(25)9-19(16)27)22(29)17-8-6-15(26)10-21(17)30-23/h1-10,18,23-27H,11H2

InChI_3D 1S/C23H18O7/c24-13-3-1-12(2-4-13)23-18(11-20(28)16-7-5-14(25)9-19(16)27)22(29)17-8-6-15(26)10-21(17)30-23/h1-10,18,23-27H,11H2/t18-,23+/m1/s1

AuxInfo 1/0/N:3,4,7,8,6,5,2,1,10,9,23,13,15,17,16,12,11,22,18,20,14,19,21,27,29,28,30,25,24,26/E:(1,2)(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s1;s2;s3d4;s9d11;s7d8;s5d9;s6d10;s10d12;s11;s12;s13;s19s21;s20s22;d19;d20;s14s21;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s23;s27;s28;s29;s30;/rC:.868,-.4978,0;6.4778,-1.2423,0;3.4374,3.4122,0;5.0661,2.8144,0;;7.1189,-2.0098,0;3.7837,4.3558,0;5.4125,3.7581,0;.868,1.5138,0;8.4537,-.9013,0;1.736,-.0012,0;6.8265,-.2995,0;4.0803,2.6463,0;1.7374,1.0057,0;4.773,4.5336,0;0,1.0057,0;8.1051,-1.8441,0;7.8162,-.1243,0;2.6026,-.5032,0;6.1854,.4679,0;3.4774,1.0034,0;3.4761,-.0036,0;5.2002,.2965,0;2.5999,-1.5032,0;6.5295,1.4069,0;2.6052,1.5109,0;5.1175,5.4723,0;-.8675,1.5031,0;8.7428,-2.6144,0;8.1631,.8137,0;.8677,-.9978,0;5.9851,-1.3273,0;2.9449,3.326,0;5.3859,2.4301,0;-.4327,-.2506,0;6.9454,-2.4788,0;3.4622,4.7388,0;5.9054,3.8421,0;.8678,2.0138,0;8.9468,-.8185,0;3.9696,.9156,0;3.6456,-.474,0;5.2859,-.1961,0;5.1144,.7891,0;4.7972,5.8562,0;-1.2998,1.2518,0;9.2357,-2.5308,0;7.8437,1.1983,0;

Duplicates CHEMBL5198470

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198470.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198470.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198470.sdf

Formula	C₂₃H₁₈O₇
MW	406.39
InChIKey	ZGSZKBOYAILLMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	3.7146
PSA	124.29
MR	108.116
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.47119
PM7_Total_Energy_ev	-5134.87493
PM7_Electronic_Energy_ev	-40627.86422
PM7_Dipole_Debye	3.87605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.688
PM7_COSMO_Area_square_ang	393.58
PM7_COSMO_Volue_cubic_ang	451.83
PM7_Electron_Affinity_ev	0.688
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	8.808
PM7_Global_Hardness_ev	4.404
PM7_Global_Softness_ev	0.22706630336058128
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.101
PM7_Electrophilicity_ev	2.9437402361489555
OPENEYE_Name	(2~{R},3~{S})-3-[2-(2,4-dihydroxyphenyl)-2-oxo-ethyl]-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(cc2c1C(=O)C(C(O2)c3ccc(cc3)O)CC(=O)c4ccc(cc4O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1CC(=O)c1ccc(cc1O)O
InChI	1/C23H18O7/c24-13-3-1-12(2-4-13)23-18(11-20(28)16-7-5-14(25)9-19(16)27)22(29)17-8-6-15(26)10-21(17)30-23/h1-10,18,23-27H,11H2
InChI_3D	1S/C23H18O7/c24-13-3-1-12(2-4-13)23-18(11-20(28)16-7-5-14(25)9-19(16)27)22(29)17-8-6-15(26)10-21(17)30-23/h1-10,18,23-27H,11H2/t18-,23+/m1/s1
AuxInfo	1/0/N:3,4,7,8,6,5,2,1,10,9,23,13,15,17,16,12,11,22,18,20,14,19,21,27,29,28,30,25,24,26/E:(1,2)(3,4)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s1;s2;s3d4;s9d11;s7d8;s5d9;s6d10;s10d12;s11;s12;s13;s19s21;s20s22;d19;d20;s14s21;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s23;s23;s27;s28;s29;s30;/rC:.868,-.4978,0;6.4778,-1.2423,0;3.4374,3.4122,0;5.0661,2.8144,0;;7.1189,-2.0098,0;3.7837,4.3558,0;5.4125,3.7581,0;.868,1.5138,0;8.4537,-.9013,0;1.736,-.0012,0;6.8265,-.2995,0;4.0803,2.6463,0;1.7374,1.0057,0;4.773,4.5336,0;0,1.0057,0;8.1051,-1.8441,0;7.8162,-.1243,0;2.6026,-.5032,0;6.1854,.4679,0;3.4774,1.0034,0;3.4761,-.0036,0;5.2002,.2965,0;2.5999,-1.5032,0;6.5295,1.4069,0;2.6052,1.5109,0;5.1175,5.4723,0;-.8675,1.5031,0;8.7428,-2.6144,0;8.1631,.8137,0;.8677,-.9978,0;5.9851,-1.3273,0;2.9449,3.326,0;5.3859,2.4301,0;-.4327,-.2506,0;6.9454,-2.4788,0;3.4622,4.7388,0;5.9054,3.8421,0;.8678,2.0138,0;8.9468,-.8185,0;3.9696,.9156,0;3.6456,-.474,0;5.2859,-.1961,0;5.1144,.7891,0;4.7972,5.8562,0;-1.2998,1.2518,0;9.2357,-2.5308,0;7.8437,1.1983,0;
Duplicates	CHEMBL5198470
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198470.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198470.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198470.sdf