CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198157 (2541066)

Formula C₂₆H₂₀O₁₀

MW 492.44

InChIKey DHZIDIIBBCIIEG-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.94

logP 3.5931

PSA 184.98

MR 128.674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.6683

PM7_Total_Energy_ev -6415.93232

PM7_Electronic_Energy_ev -56288.50868

PM7_Dipole_Debye 2.41305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 439.21

PM7_COSMO_Volue_cubic_ang 545.33

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.406

PM7_Global_Hardness_ev 3.703

PM7_Global_Softness_ev 0.2700513097488523

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -0.92575

PM7_Electrophilicity_ev 3.4489489603024577

OPENEYE_Name (2~{R})-3-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-naphthalene-2-carbonyl]oxy-propanoic acid

SMILES c1cc(c(cc1c2cc(cc3c2cc(c(c3)O)O)C(=O)OC(C(=O)O)Cc4ccc(c(c4)O)O)O)O

Canonical_SMILES OC(=O)[C@H](OC(=O)c1cc2cc(O)c(cc2c(c1)c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)O

InChI 1/C26H20O10/c27-18-3-1-12(5-20(18)29)6-24(25(33)34)36-26(35)15-7-14-10-22(31)23(32)11-17(14)16(8-15)13-2-4-19(28)21(30)9-13/h1-5,7-11,24,27-32H,6H2,(H,33,34)/f/h33H

InChI_3D 1S/C26H20O10/c27-18-3-1-12(5-20(18)29)6-24(25(33)34)36-26(35)15-7-14-10-22(31)23(32)11-17(14)16(8-15)13-2-4-19(28)21(30)9-13/h1-5,7-11,24,27-32H,6H2,(H,33,34)/t24-/m1/s1

AuxInfo 1/1/N:2,1,4,3,10,25,5,8,9,6,7,16,13,11,15,14,12,18,17,22,21,19,20,26,24,23,30,29,34,33,31,32,28,35,27,36/E:(33,34)/F:2,1,4,3,10,25,5,8,9,6,7,16,13,11,15,14,12,18,17,22,21,19,20,26,24,23,30,29,34,33,31,32,35,28,27,36/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5s6;s7s11;s1d9;s8d12s13;s5d8;s2d10;s3;s4;d6;d7s19;s9d17;s10d18;s15;;s16;s24s25;d23;d24;s17;s18;s19;s20;s21;s22;s24;s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s29;s30;s31;s32;s33;s34;s35;/rC:.0026,3.7648,0;.2733,-3.7331,0;-.0018,4.7648,0;.7783,-4.5963,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;0,1.0057,0;1.7377,3.7674,0;-1.2268,-4.6051,0;1.7371,0,0;1.7358,1.0057,0;.8679,3.2635,0;.8679,1.5135,0;;-.7267,-3.7331,0;.868,5.2687,0;.2782,-5.4682,0;3.4748,.0022,0;3.4735,1.0079,0;1.7422,4.7725,0;-.7269,-5.4771,0;-.8653,-.5012,0;-2.5945,-2.5037,0;-1.228,-2.8678,0;-1.7292,-2.0025,0;-1.732,-.0025,0;-3.4613,-2.0049,0;.8636,6.2686,0;.7832,-6.3313,0;4.3408,-.4979,0;4.3394,1.5081,0;2.6075,5.2738,0;-1.2244,-6.3445,0;-2.5931,-3.5037,0;-.8639,-1.5012,0;-.4301,3.5141,0;.522,-3.2994,0;-.4355,5.0135,0;1.2783,-4.5941,0;.8677,-.9978,0;2.6037,-.9989,0;2.5999,2.0124,0;-.4337,1.2544,0;2.1703,3.5167,0;-1.7268,-4.605,0;-1.6606,-3.1184,0;-.7953,-2.6172,0;-1.9798,-1.5698,0;.4295,6.5167,0;1.2832,-6.3284,0;4.7738,-.248,0;4.3393,2.0081,0;2.6067,5.7738,0;-.9732,-6.7768,0;-3.0258,-3.7543,0;

Duplicates CHEMBL5198157

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198157.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198157.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198157.sdf

Formula	C₂₆H₂₀O₁₀
MW	492.44
InChIKey	DHZIDIIBBCIIEG-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.94
logP	3.5931
PSA	184.98
MR	128.674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.6683
PM7_Total_Energy_ev	-6415.93232
PM7_Electronic_Energy_ev	-56288.50868
PM7_Dipole_Debye	2.41305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	439.21
PM7_COSMO_Volue_cubic_ang	545.33
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.406
PM7_Global_Hardness_ev	3.703
PM7_Global_Softness_ev	0.2700513097488523
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-0.92575
PM7_Electrophilicity_ev	3.4489489603024577
OPENEYE_Name	(2~{R})-3-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-naphthalene-2-carbonyl]oxy-propanoic acid
SMILES	c1cc(c(cc1c2cc(cc3c2cc(c(c3)O)O)C(=O)OC(C(=O)O)Cc4ccc(c(c4)O)O)O)O
Canonical_SMILES	OC(=O)[C@H](OC(=O)c1cc2cc(O)c(cc2c(c1)c1ccc(c(c1)O)O)O)Cc1ccc(c(c1)O)O
InChI	1/C26H20O10/c27-18-3-1-12(5-20(18)29)6-24(25(33)34)36-26(35)15-7-14-10-22(31)23(32)11-17(14)16(8-15)13-2-4-19(28)21(30)9-13/h1-5,7-11,24,27-32H,6H2,(H,33,34)/f/h33H
InChI_3D	1S/C26H20O10/c27-18-3-1-12(5-20(18)29)6-24(25(33)34)36-26(35)15-7-14-10-22(31)23(32)11-17(14)16(8-15)13-2-4-19(28)21(30)9-13/h1-5,7-11,24,27-32H,6H2,(H,33,34)/t24-/m1/s1
AuxInfo	1/1/N:2,1,4,3,10,25,5,8,9,6,7,16,13,11,15,14,12,18,17,22,21,19,20,26,24,23,30,29,34,33,31,32,28,35,27,36/E:(33,34)/F:2,1,4,3,10,25,5,8,9,6,7,16,13,11,15,14,12,18,17,22,21,19,20,26,24,23,30,29,34,33,31,32,35,28,27,36/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;d5s6;s7s11;s1d9;s8d12s13;s5d8;s2d10;s3;s4;d6;d7s19;s9d17;s10d18;s15;;s16;s24s25;d23;d24;s17;s18;s19;s20;s21;s22;s24;s23s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s25;s26;s29;s30;s31;s32;s33;s34;s35;/rC:.0026,3.7648,0;.2733,-3.7331,0;-.0018,4.7648,0;.7783,-4.5963,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;0,1.0057,0;1.7377,3.7674,0;-1.2268,-4.6051,0;1.7371,0,0;1.7358,1.0057,0;.8679,3.2635,0;.8679,1.5135,0;;-.7267,-3.7331,0;.868,5.2687,0;.2782,-5.4682,0;3.4748,.0022,0;3.4735,1.0079,0;1.7422,4.7725,0;-.7269,-5.4771,0;-.8653,-.5012,0;-2.5945,-2.5037,0;-1.228,-2.8678,0;-1.7292,-2.0025,0;-1.732,-.0025,0;-3.4613,-2.0049,0;.8636,6.2686,0;.7832,-6.3313,0;4.3408,-.4979,0;4.3394,1.5081,0;2.6075,5.2738,0;-1.2244,-6.3445,0;-2.5931,-3.5037,0;-.8639,-1.5012,0;-.4301,3.5141,0;.522,-3.2994,0;-.4355,5.0135,0;1.2783,-4.5941,0;.8677,-.9978,0;2.6037,-.9989,0;2.5999,2.0124,0;-.4337,1.2544,0;2.1703,3.5167,0;-1.7268,-4.605,0;-1.6606,-3.1184,0;-.7953,-2.6172,0;-1.9798,-1.5698,0;.4295,6.5167,0;1.2832,-6.3284,0;4.7738,-.248,0;4.3393,2.0081,0;2.6067,5.7738,0;-.9732,-6.7768,0;-3.0258,-3.7543,0;
Duplicates	CHEMBL5198157
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198157.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198157.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198157.sdf