CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195101 (2537774)

Formula C₂₀H₁₂O₆

MW 348.31

InChIKey SDCRCBDVFRHLAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.9514

PSA 115.06

MR 93.277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.54494

PM7_Total_Energy_ev -4389.4489

PM7_Electronic_Energy_ev -31331.63921

PM7_Dipole_Debye 4.07487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -2.011

PM7_COSMO_Area_square_ang 331.02

PM7_COSMO_Volue_cubic_ang 369.13

PM7_Electron_Affinity_ev 2.011

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 6.88

PM7_Global_Hardness_ev 3.44

PM7_Global_Softness_ev 0.29069767441860467

PM7_Chemical_Potential_ev -5.451

PM7_Electronigativity_ev 5.451

PM7_Back_Donation_Energy_ev -0.86

PM7_Electrophilicity_ev 4.318808284883721

OPENEYE_Name 3-(3,4-dihydroxyphenyl)-1,2-dihydroxy-anthracene-9,10-dione

SMILES c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)c4ccc(c(c4)O)O

Canonical_SMILES Oc1c(O)c(cc2c1C(=O)c1c(C2=O)cccc1)c1ccc(c(c1)O)O

InChI 1/C20H12O6/c21-14-6-5-9(7-15(14)22)12-8-13-16(20(26)19(12)25)18(24)11-4-2-1-3-10(11)17(13)23/h1-8,21-22,25-26H

InChI_3D 1S/C20H12O6/c21-14-6-5-9(7-15(14)22)12-8-13-16(20(26)19(12)25)18(24)11-4-2-1-3-10(11)17(13)23/h1-8,21-22,25-26H

AuxInfo 1/0/N:1,2,4,5,3,6,8,7,9,11,12,10,13,15,16,14,19,20,17,18,23,24,21,22,25,26/rA:38nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d8;d7s9;d4;d5s11;s7;d13;s6;s8d15;s10;s14d17;s11s13;s12s14;d19;d20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s23;s24;s25;s26;/rC:;0,1.0056,0;6.9486,-.0027,0;.8679,-.4978,0;.8679,1.5134,0;7.8163,-.4998,0;4.3422,-.5013,0;6.0818,-1.5058,0;6.0813,-.5006,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;7.8168,-1.505,0;6.9495,-2.0131,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;8.6845,-2.002,0;6.95,-3.0131,0;6.0817,1.5078,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;6.9484,.4973,0;.8677,-.9978,0;.8679,2.0134,0;8.2489,-.2489,0;4.3417,-1.0013,0;5.6482,-1.7547,0;9.1167,-1.7505,0;7.3831,-3.2629,0;6.0821,2.0078,0;3.9063,2.7641,0;

Duplicates CHEMBL5195101

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195101.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195101.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195101.sdf

Formula	C₂₀H₁₂O₆
MW	348.31
InChIKey	SDCRCBDVFRHLAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.9514
PSA	115.06
MR	93.277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.54494
PM7_Total_Energy_ev	-4389.4489
PM7_Electronic_Energy_ev	-31331.63921
PM7_Dipole_Debye	4.07487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-2.011
PM7_COSMO_Area_square_ang	331.02
PM7_COSMO_Volue_cubic_ang	369.13
PM7_Electron_Affinity_ev	2.011
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	6.88
PM7_Global_Hardness_ev	3.44
PM7_Global_Softness_ev	0.29069767441860467
PM7_Chemical_Potential_ev	-5.451
PM7_Electronigativity_ev	5.451
PM7_Back_Donation_Energy_ev	-0.86
PM7_Electrophilicity_ev	4.318808284883721
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-1,2-dihydroxy-anthracene-9,10-dione
SMILES	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)c4ccc(c(c4)O)O
Canonical_SMILES	Oc1c(O)c(cc2c1C(=O)c1c(C2=O)cccc1)c1ccc(c(c1)O)O
InChI	1/C20H12O6/c21-14-6-5-9(7-15(14)22)12-8-13-16(20(26)19(12)25)18(24)11-4-2-1-3-10(11)17(13)23/h1-8,21-22,25-26H
InChI_3D	1S/C20H12O6/c21-14-6-5-9(7-15(14)22)12-8-13-16(20(26)19(12)25)18(24)11-4-2-1-3-10(11)17(13)23/h1-8,21-22,25-26H
AuxInfo	1/0/N:1,2,4,5,3,6,8,7,9,11,12,10,13,15,16,14,19,20,17,18,23,24,21,22,25,26/rA:38nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3d8;d7s9;d4;d5s11;s7;d13;s6;s8d15;s10;s14d17;s11s13;s12s14;d19;d20;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s23;s24;s25;s26;/rC:;0,1.0056,0;6.9486,-.0027,0;.8679,-.4978,0;.8679,1.5134,0;7.8163,-.4998,0;4.3422,-.5013,0;6.0818,-1.5058,0;6.0813,-.5006,0;5.2158,.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;7.8168,-1.505,0;6.9495,-2.0131,0;5.2154,1.0084,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;2.6028,-1.4989,0;2.5985,2.5123,0;8.6845,-2.002,0;6.95,-3.0131,0;6.0817,1.5078,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;6.9484,.4973,0;.8677,-.9978,0;.8679,2.0134,0;8.2489,-.2489,0;4.3417,-1.0013,0;5.6482,-1.7547,0;9.1167,-1.7505,0;7.3831,-3.2629,0;6.0821,2.0078,0;3.9063,2.7641,0;
Duplicates	CHEMBL5195101
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195101.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195101.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195101.sdf