CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188872 (2530883)

Formula C₂₇H₁₈N₂O₆

MW 466.45

InChIKey APWYOGLTCAOHCP-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 5.008

PSA 128.87

MR 132.464

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.65773

PM7_Total_Energy_ev -5703.06869

PM7_Electronic_Energy_ev -44595.20206

PM7_Dipole_Debye 3.12213

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 463.37

PM7_COSMO_Volue_cubic_ang 512.93

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.609

PM7_Global_Hardness_ev 3.8045

PM7_Global_Softness_ev 0.2628466289919832

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.951125

PM7_Electrophilicity_ev 3.1845191549480876

OPENEYE_Name 4-hydroxy-~{N}-[7-[(4-hydroxybenzoyl)amino]-9-oxo-xanthen-2-yl]benzamide

SMILES c1cc(ccc1C(=O)Nc2ccc3c(c2)c(=O)c4cc(ccc4o3)NC(=O)c5ccc(cc5)O)O

Canonical_SMILES O=C(c1ccc(cc1)O)Nc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)NC(=O)c1ccc(cc1)O

InChI 1/C27H18N2O6/c30-19-7-1-15(2-8-19)26(33)28-17-5-11-23-21(13-17)25(32)22-14-18(6-12-24(22)35-23)29-27(34)16-3-9-20(31)10-4-16/h1-14,30-31H,(H,28,33)(H,29,34)/f/h28-29H

InChI_3D 1S/C27H18N2O6/c30-19-7-1-15(2-8-19)26(33)28-17-5-11-23-21(13-17)25(32)22-14-18(6-12-24(22)35-23)29-27(34)16-3-9-20(31)10-4-16/h1-14,30-31H,(H,28,33)(H,29,34)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,12,7,8,13,14,17,18,19,20,23,24,15,16,21,22,25,26,27,28,29,34,35,30,31,32,33/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)(33,34)/gE:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;d6;d1;s2;d3;s4;;;s13;s14;s1d2;s3d4;s5d13;s6d14;s7d15;s8d16;s9d10;s11d12;s15s16;s17;s18;s19s26;s20s27;d25;d26;d27;s21s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s34;s35;/rC:-3.4627,-.0127,0;-2.5996,1.4924,0;6.9466,3.0016,0;7.8131,1.4985,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;-4.3347,.4873,0;-3.4716,1.9924,0;7.8175,3.5037,0;8.6839,2.0005,0;.8679,.5079,0;4.3415,.5094,0;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;-4.3435,1.4925,0;8.6906,3.0056,0;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;-5.211,1.9899,0;9.5569,3.505,0;-3.4605,-.5127,0;-2.1669,1.743,0;6.5134,3.2513,0;7.812,.9985,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;-4.7662,.2348,0;-3.4716,2.4924,0;7.8163,4.0037,0;9.116,1.7489,0;.8679,1.0079,0;4.3406,1.0094,0;-.869,.9975,0;6.5146,.2519,0;-5.6433,1.7386,0;9.5573,4.005,0;

Duplicates CHEMBL5188872

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188872.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188872.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188872.sdf

Formula	C₂₇H₁₈N₂O₆
MW	466.45
InChIKey	APWYOGLTCAOHCP-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	5.008
PSA	128.87
MR	132.464
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.65773
PM7_Total_Energy_ev	-5703.06869
PM7_Electronic_Energy_ev	-44595.20206
PM7_Dipole_Debye	3.12213
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	463.37
PM7_COSMO_Volue_cubic_ang	512.93
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.609
PM7_Global_Hardness_ev	3.8045
PM7_Global_Softness_ev	0.2628466289919832
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.951125
PM7_Electrophilicity_ev	3.1845191549480876
OPENEYE_Name	4-hydroxy-~{N}-[7-[(4-hydroxybenzoyl)amino]-9-oxo-xanthen-2-yl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2ccc3c(c2)c(=O)c4cc(ccc4o3)NC(=O)c5ccc(cc5)O)O
Canonical_SMILES	O=C(c1ccc(cc1)O)Nc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)NC(=O)c1ccc(cc1)O
InChI	1/C27H18N2O6/c30-19-7-1-15(2-8-19)26(33)28-17-5-11-23-21(13-17)25(32)22-14-18(6-12-24(22)35-23)29-27(34)16-3-9-20(31)10-4-16/h1-14,30-31H,(H,28,33)(H,29,34)/f/h28-29H
InChI_3D	1S/C27H18N2O6/c30-19-7-1-15(2-8-19)26(33)28-17-5-11-23-21(13-17)25(32)22-14-18(6-12-24(22)35-23)29-27(34)16-3-9-20(31)10-4-16/h1-14,30-31H,(H,28,33)(H,29,34)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,12,7,8,13,14,17,18,19,20,23,24,15,16,21,22,25,26,27,28,29,34,35,30,31,32,33/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)(33,34)/gE:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;;d5;d6;d1;s2;d3;s4;;;s13;s14;s1d2;s3d4;s5d13;s6d14;s7d15;s8d16;s9d10;s11d12;s15s16;s17;s18;s19s26;s20s27;d25;d26;d27;s21s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s34;s35;/rC:-3.4627,-.0127,0;-2.5996,1.4924,0;6.9466,3.0016,0;7.8131,1.4985,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;-4.3347,.4873,0;-3.4716,1.9924,0;7.8175,3.5037,0;8.6839,2.0005,0;.8679,.5079,0;4.3415,.5094,0;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;-4.3435,1.4925,0;8.6906,3.0056,0;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;-5.211,1.9899,0;9.5569,3.505,0;-3.4605,-.5127,0;-2.1669,1.743,0;6.5134,3.2513,0;7.812,.9985,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;-4.7662,.2348,0;-3.4716,2.4924,0;7.8163,4.0037,0;9.116,1.7489,0;.8679,1.0079,0;4.3406,1.0094,0;-.869,.9975,0;6.5146,.2519,0;-5.6433,1.7386,0;9.5573,4.005,0;
Duplicates	CHEMBL5188872
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188872.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188872.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188872.sdf