CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193336 (2535823)

Formula C₂₀H₁₃NO₆

MW 363.33

InChIKey DYMYSTLLHVVWLH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 3.3883

PSA 120

MR 100.273

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.4714

PM7_Total_Energy_ev -4589.199

PM7_Electronic_Energy_ev -32252.21676

PM7_Dipole_Debye 3.20372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 355.64

PM7_COSMO_Volue_cubic_ang 388.8

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -5.0555

PM7_Electronigativity_ev 5.0555

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 3.2495969802924347

OPENEYE_Name 3,4,5-trihydroxy-~{N}-(9-oxoxanthen-2-yl)benzamide

SMILES c1ccc2c(c1)c(=O)c3cc(ccc3o2)NC(=O)c4cc(c(c(c4)O)O)O

Canonical_SMILES O=C(c1cc(O)c(c(c1)O)O)Nc1ccc2c(c1)c(=O)c1c(o2)cccc1

InChI 1/C20H13NO6/c22-14-7-10(8-15(23)19(14)25)20(26)21-11-5-6-17-13(9-11)18(24)12-3-1-2-4-16(12)27-17/h1-9,22-23,25H,(H,21,26)/f/h21H

InChI_3D 1S/C20H13NO6/c22-14-7-10(8-15(23)19(14)25)20(26)21-11-5-6-17-13(9-11)18(24)12-3-1-2-4-16(12)27-17/h1-9,22-23,25H,(H,21,26)

AuxInfo 1/1/N:1,2,3,5,4,6,8,9,7,12,13,10,11,16,17,14,15,19,18,20,21,25,26,22,27,23,24/E:(7,8)(14,15)(22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3;s7;d8s9;s4d7;d5s10;s6d11;s8;d9;d16s17;s10s11;s12;s13s20;d19;d20;s14s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;6.9466,3.0016,0;7.8131,1.4985,0;1.7358,0,0;3.4735,.0022,0;6.9488,2.0016,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;7.8175,3.5037,0;8.6839,2.0005,0;8.6906,3.0056,0;2.6012,.5067,0;6.0824,1.5022,0;6.0818,.5022,0;2.5985,1.5067,0;5.2168,2.0028,0;2.6038,-1.5046,0;7.8152,4.5037,0;9.5481,1.4974,0;9.5569,3.505,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;6.5134,3.2513,0;7.812,.9985,0;6.5146,.2519,0;7.3816,4.7527,0;9.9821,1.7458,0;9.5573,4.005,0;

Duplicates CHEMBL5193336

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193336.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193336.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193336.sdf

Formula	C₂₀H₁₃NO₆
MW	363.33
InChIKey	DYMYSTLLHVVWLH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	3.3883
PSA	120
MR	100.273
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.4714
PM7_Total_Energy_ev	-4589.199
PM7_Electronic_Energy_ev	-32252.21676
PM7_Dipole_Debye	3.20372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	355.64
PM7_COSMO_Volue_cubic_ang	388.8
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-5.0555
PM7_Electronigativity_ev	5.0555
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	3.2495969802924347
OPENEYE_Name	3,4,5-trihydroxy-~{N}-(9-oxoxanthen-2-yl)benzamide
SMILES	c1ccc2c(c1)c(=O)c3cc(ccc3o2)NC(=O)c4cc(c(c(c4)O)O)O
Canonical_SMILES	O=C(c1cc(O)c(c(c1)O)O)Nc1ccc2c(c1)c(=O)c1c(o2)cccc1
InChI	1/C20H13NO6/c22-14-7-10(8-15(23)19(14)25)20(26)21-11-5-6-17-13(9-11)18(24)12-3-1-2-4-16(12)27-17/h1-9,22-23,25H,(H,21,26)/f/h21H
InChI_3D	1S/C20H13NO6/c22-14-7-10(8-15(23)19(14)25)20(26)21-11-5-6-17-13(9-11)18(24)12-3-1-2-4-16(12)27-17/h1-9,22-23,25H,(H,21,26)
AuxInfo	1/1/N:1,2,3,5,4,6,8,9,7,12,13,10,11,16,17,14,15,19,18,20,21,25,26,22,27,23,24/E:(7,8)(14,15)(22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3;s7;d8s9;s4d7;d5s10;s6d11;s8;d9;d16s17;s10s11;s12;s13s20;d19;d20;s14s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3415,.5094,0;6.9466,3.0016,0;7.8131,1.4985,0;1.7358,0,0;3.4735,.0022,0;6.9488,2.0016,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;7.8175,3.5037,0;8.6839,2.0005,0;8.6906,3.0056,0;2.6012,.5067,0;6.0824,1.5022,0;6.0818,.5022,0;2.5985,1.5067,0;5.2168,2.0028,0;2.6038,-1.5046,0;7.8152,4.5037,0;9.5481,1.4974,0;9.5569,3.505,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3406,1.0094,0;6.5134,3.2513,0;7.812,.9985,0;6.5146,.2519,0;7.3816,4.7527,0;9.9821,1.7458,0;9.5573,4.005,0;
Duplicates	CHEMBL5193336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193336.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193336.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193336.sdf