CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199332 (2542290)

Formula C₂₇H₁₈N₂O₈

MW 498.45

InChIKey HCVKHODBYZNKIC-LKHHGCNMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.37

logP 4.4192

PSA 169.33

MR 136.51

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.29255

PM7_Total_Energy_ev -6293.29491

PM7_Electronic_Energy_ev -49411.74919

PM7_Dipole_Debye 3.75364

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 481.86

PM7_COSMO_Volue_cubic_ang 533.2

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 3.2930402102496714

OPENEYE_Name ~{N}-[7-[(3,4-dihydroxybenzoyl)amino]-9-oxo-xanthen-2-yl]-3,4-dihydroxy-benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc3c(c2)c(=O)c4cc(ccc4o3)NC(=O)c5ccc(c(c5)O)O)O)O

Canonical_SMILES O=C(c1ccc(c(c1)O)O)Nc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)NC(=O)c1ccc(c(c1)O)O

InChI 1/C27H18N2O8/c30-19-5-1-13(9-21(19)32)26(35)28-15-3-7-23-17(11-15)25(34)18-12-16(4-8-24(18)37-23)29-27(36)14-2-6-20(31)22(33)10-14/h1-12,30-33H,(H,28,35)(H,29,36)/f/h28-29H

InChI_3D 1S/C27H18N2O8/c30-19-5-1-13(9-21(19)32)26(35)28-15-3-7-23-17(11-15)25(34)18-12-16(4-8-24(18)37-23)29-27(36)14-2-6-20(31)22(33)10-14/h1-12,30-33H,(H,28,35)(H,29,36)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,11,12,9,10,15,16,17,18,13,14,21,22,23,24,19,20,25,26,27,28,29,34,35,36,37,30,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(28,29)(30,31)(32,33)(35,36)/gE:(1,2)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;d2;;;;;s9;s10;s1d11;s2d12;s3d9;s4d10;s5d13;s6d14;s7;s8;s11d21;s12d22;s13s14;s15;s16;s17s26;s18s27;d25;d26;d27;s19s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s29;s34;s35;s36;s37;/rC:-3.4648,-.0089,0;6.9509,3.0016,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;-4.3345,.4848,0;7.8152,3.5048,0;.8679,.5079,0;4.3415,.5094,0;-2.6039,1.4976,0;7.8197,1.4997,0;1.7358,0,0;3.4735,.0022,0;-2.5995,.4924,0;6.9488,2.0016,0;;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-4.3389,1.4899,0;8.6861,3.0029,0;-3.4737,2.0015,0;8.6928,1.9978,0;2.6012,.5067,0;-1.732,-.0051,0;6.0824,1.5022,0;-.8675,.4975,0;6.0818,.5022,0;2.5985,1.5067,0;-1.7291,-1.0051,0;5.2168,2.0028,0;2.6038,-1.5046,0;-5.2086,1.9836,0;9.5502,3.5061,0;-3.478,3.0014,0;9.5592,1.4985,0;-3.4626,-.5089,0;6.5177,3.2513,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;-4.7661,.2322,0;7.814,4.0048,0;.8679,1.0079,0;4.3406,1.0094,0;-2.1713,1.7482,0;7.8186,.9997,0;-.869,.9975,0;6.5146,.2519,0;-5.6398,1.7304,0;9.5484,4.0061,0;-3.9122,3.2495,0;9.992,1.7488,0;

Duplicates CHEMBL5199332

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199332.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199332.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199332.sdf

Formula	C₂₇H₁₈N₂O₈
MW	498.45
InChIKey	HCVKHODBYZNKIC-LKHHGCNMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.37
logP	4.4192
PSA	169.33
MR	136.51
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.29255
PM7_Total_Energy_ev	-6293.29491
PM7_Electronic_Energy_ev	-49411.74919
PM7_Dipole_Debye	3.75364
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	481.86
PM7_COSMO_Volue_cubic_ang	533.2
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	3.2930402102496714
OPENEYE_Name	~{N}-[7-[(3,4-dihydroxybenzoyl)amino]-9-oxo-xanthen-2-yl]-3,4-dihydroxy-benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc3c(c2)c(=O)c4cc(ccc4o3)NC(=O)c5ccc(c(c5)O)O)O)O
Canonical_SMILES	O=C(c1ccc(c(c1)O)O)Nc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)NC(=O)c1ccc(c(c1)O)O
InChI	1/C27H18N2O8/c30-19-5-1-13(9-21(19)32)26(35)28-15-3-7-23-17(11-15)25(34)18-12-16(4-8-24(18)37-23)29-27(36)14-2-6-20(31)22(33)10-14/h1-12,30-33H,(H,28,35)(H,29,36)/f/h28-29H
InChI_3D	1S/C27H18N2O8/c30-19-5-1-13(9-21(19)32)26(35)28-15-3-7-23-17(11-15)25(34)18-12-16(4-8-24(18)37-23)29-27(36)14-2-6-20(31)22(33)10-14/h1-12,30-33H,(H,28,35)(H,29,36)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,11,12,9,10,15,16,17,18,13,14,21,22,23,24,19,20,25,26,27,28,29,34,35,36,37,30,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(28,29)(30,31)(32,33)(35,36)/gE:(1,2)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;d1;d2;;;;;s9;s10;s1d11;s2d12;s3d9;s4d10;s5d13;s6d14;s7;s8;s11d21;s12d22;s13s14;s15;s16;s17s26;s18s27;d25;d26;d27;s19s20;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s29;s34;s35;s36;s37;/rC:-3.4648,-.0089,0;6.9509,3.0016,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;-4.3345,.4848,0;7.8152,3.5048,0;.8679,.5079,0;4.3415,.5094,0;-2.6039,1.4976,0;7.8197,1.4997,0;1.7358,0,0;3.4735,.0022,0;-2.5995,.4924,0;6.9488,2.0016,0;;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-4.3389,1.4899,0;8.6861,3.0029,0;-3.4737,2.0015,0;8.6928,1.9978,0;2.6012,.5067,0;-1.732,-.0051,0;6.0824,1.5022,0;-.8675,.4975,0;6.0818,.5022,0;2.5985,1.5067,0;-1.7291,-1.0051,0;5.2168,2.0028,0;2.6038,-1.5046,0;-5.2086,1.9836,0;9.5502,3.5061,0;-3.478,3.0014,0;9.5592,1.4985,0;-3.4626,-.5089,0;6.5177,3.2513,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;-4.7661,.2322,0;7.814,4.0048,0;.8679,1.0079,0;4.3406,1.0094,0;-2.1713,1.7482,0;7.8186,.9997,0;-.869,.9975,0;6.5146,.2519,0;-5.6398,1.7304,0;9.5484,4.0061,0;-3.9122,3.2495,0;9.992,1.7488,0;
Duplicates	CHEMBL5199332
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199332.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199332.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199332.sdf