CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109942 (10721)

Formula C₂₂H₁₈N₂O₃

MW 358.4

InChIKey AXRHDWBLXDYJAE-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 5.4272

PSA 60.45

MR 104.821

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.76395

PM7_Total_Energy_ev -4201.96281

PM7_Electronic_Energy_ev -32400.01548

PM7_Dipole_Debye 2.59911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.545

PM7_LUMO_Energy_ev -1.702

PM7_COSMO_Area_square_ang 378.27

PM7_COSMO_Volue_cubic_ang 419.24

PM7_Electron_Affinity_ev 1.702

PM7_Ionization_Energy_ev 8.545

PM7_Energy_Gap_ev 6.843

PM7_Global_Hardness_ev 3.4215

PM7_Global_Softness_ev 0.29226947245360224

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -0.855375

PM7_Electrophilicity_ev 3.8360736884407425

OPENEYE_Name (4-acridin-9-yloxyphenyl)methyl ~{N}-methylcarbamate

SMILES c1ccc2c(c1)c(c3ccccc3n2)Oc4ccc(cc4)COC(=O)NC

Canonical_SMILES CNC(=O)OCc1ccc(cc1)Oc1c2ccccc2nc2c1cccc2

InChI 1/C22H18N2O3/c1-23-22(25)26-14-15-10-12-16(13-11-15)27-21-17-6-2-4-8-19(17)24-20-9-5-3-7-18(20)21/h2-13H,14H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H18N2O3/c1-23-22(25)26-14-15-10-12-16(13-11-15)27-21-17-6-2-4-8-19(17)24-20-9-5-3-7-18(20)21/h2-13H,14H2,1H3,(H,23,25)

AuxInfo 1/1/N:21,1,2,3,4,5,6,9,10,7,8,11,12,22,15,18,13,14,16,17,19,20,24,23,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;;s15;s16d17;s20s21;d20;s18s19;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.2051,2.7688,0;4.3336,4.2691,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.336,2.2639,0;3.4645,3.7641,0;1.7358,0,0;3.4735,.0022,0;5.1996,3.7689,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;2.6012,.5067,0;7.7963,4.2758,0;8.6663,2.7781,0;6.0643,4.2712,0;2.6038,-1.5046,0;7.799,3.2758,0;8.661,4.7781,0;2.5965,2.2567,0;6.9289,4.7735,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;5.6392,2.5206,0;4.333,4.7691,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3388,1.7639,0;3.0315,4.0143,0;8.9152,3.2118,0;8.4175,2.3444,0;9.1,2.5293,0;6.3154,3.8388,0;5.8131,4.7035,0;7.3666,3.0246,0;

Duplicates CHEMBL109942

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109942.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109942.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109942.sdf

Formula	C₂₂H₁₈N₂O₃
MW	358.4
InChIKey	AXRHDWBLXDYJAE-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	5.4272
PSA	60.45
MR	104.821
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.76395
PM7_Total_Energy_ev	-4201.96281
PM7_Electronic_Energy_ev	-32400.01548
PM7_Dipole_Debye	2.59911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.545
PM7_LUMO_Energy_ev	-1.702
PM7_COSMO_Area_square_ang	378.27
PM7_COSMO_Volue_cubic_ang	419.24
PM7_Electron_Affinity_ev	1.702
PM7_Ionization_Energy_ev	8.545
PM7_Energy_Gap_ev	6.843
PM7_Global_Hardness_ev	3.4215
PM7_Global_Softness_ev	0.29226947245360224
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-0.855375
PM7_Electrophilicity_ev	3.8360736884407425
OPENEYE_Name	(4-acridin-9-yloxyphenyl)methyl ~{N}-methylcarbamate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Oc4ccc(cc4)COC(=O)NC
Canonical_SMILES	CNC(=O)OCc1ccc(cc1)Oc1c2ccccc2nc2c1cccc2
InChI	1/C22H18N2O3/c1-23-22(25)26-14-15-10-12-16(13-11-15)27-21-17-6-2-4-8-19(17)24-20-9-5-3-7-18(20)21/h2-13H,14H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H18N2O3/c1-23-22(25)26-14-15-10-12-16(13-11-15)27-21-17-6-2-4-8-19(17)24-20-9-5-3-7-18(20)21/h2-13H,14H2,1H3,(H,23,25)
AuxInfo	1/1/N:21,1,2,3,4,5,6,9,10,7,8,11,12,22,15,18,13,14,16,17,19,20,24,23,25,27,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;;s15;s16d17;s20s21;d20;s18s19;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.2051,2.7688,0;4.3336,4.2691,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.336,2.2639,0;3.4645,3.7641,0;1.7358,0,0;3.4735,.0022,0;5.1996,3.7689,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;2.6012,.5067,0;7.7963,4.2758,0;8.6663,2.7781,0;6.0643,4.2712,0;2.6038,-1.5046,0;7.799,3.2758,0;8.661,4.7781,0;2.5965,2.2567,0;6.9289,4.7735,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;5.6392,2.5206,0;4.333,4.7691,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3388,1.7639,0;3.0315,4.0143,0;8.9152,3.2118,0;8.4175,2.3444,0;9.1,2.5293,0;6.3154,3.8388,0;5.8131,4.7035,0;7.3666,3.0246,0;
Duplicates	CHEMBL109942
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109942.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109942.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109942.sdf