CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100120_s0 (124)

Formula C₂₂H₁₆N₂O₃

MW 356.38

InChIKey WGZNLQUCFSXCGZ-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.4342

PSA 74.44

MR 102.479

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.12385

PM7_Total_Energy_ev -4174.25102

PM7_Electronic_Energy_ev -33589.42216

PM7_Dipole_Debye 2.68257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -1.805

PM7_COSMO_Area_square_ang 346.27

PM7_COSMO_Volue_cubic_ang 405.64

PM7_Electron_Affinity_ev 1.805

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 6.808

PM7_Global_Hardness_ev 3.404

PM7_Global_Softness_ev 0.2937720329024677

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -0.851

PM7_Electrophilicity_ev 3.9855583137485313

OPENEYE_Name (2~{R})-2-acridin-9-yl-2-(1,3-benzodioxol-5-yl)acetamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc5c(c4)OCO5)C(=O)N

Canonical_SMILES NC(=O)[C@@H](c1c2ccccc2nc2c1cccc2)c1ccc2c(c1)OCO2

InChI 1/C22H16N2O3/c23-22(25)20(13-9-10-18-19(11-13)27-12-26-18)21-14-5-1-3-7-16(14)24-17-8-4-2-6-15(17)21/h1-11,20H,12H2,(H2,23,25)/f/h23H2

InChI_3D 1S/C22H16N2O3/c23-22(25)20(13-9-10-18-19(11-13)27-12-26-18)21-14-5-1-3-7-16(14)24-17-8-4-2-6-15(17)21/h1-11,20H,12H2,(H2,23,25)/t20-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,21,14,12,13,16,17,18,19,22,15,20,24,23,25,26,27/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;s14s15s20;s16d17;s20;d20;s18s21;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s24;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.4608,4.5131,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4626,5.5188,0;1.7246,4.5059,0;1.7358,0,0;3.4735,.0022,0;2.5918,4.0067,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5867,6.013,0;1.7166,5.5059,0;1.5965,2.254,0;1.3713,7.0984,0;2.5965,2.2567,0;2.6038,-1.5046,0;1.0942,3.1187,0;1.0988,1.3867,0;2.3731,6.9971,0;.9654,6.1767,0;-.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;3.8941,4.2636,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8946,5.7706,0;1.2928,4.2539,0;1.4733,7.5879,0;.8951,7.251,0;3.0965,2.258,0;1.3431,3.5524,0;.5942,3.1174,0;

Duplicates CHEMBL100120_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100120_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100120_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100120_s0.sdf

Formula	C₂₂H₁₆N₂O₃
MW	356.38
InChIKey	WGZNLQUCFSXCGZ-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.4342
PSA	74.44
MR	102.479
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.12385
PM7_Total_Energy_ev	-4174.25102
PM7_Electronic_Energy_ev	-33589.42216
PM7_Dipole_Debye	2.68257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-1.805
PM7_COSMO_Area_square_ang	346.27
PM7_COSMO_Volue_cubic_ang	405.64
PM7_Electron_Affinity_ev	1.805
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	6.808
PM7_Global_Hardness_ev	3.404
PM7_Global_Softness_ev	0.2937720329024677
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-0.851
PM7_Electrophilicity_ev	3.9855583137485313
OPENEYE_Name	(2~{R})-2-acridin-9-yl-2-(1,3-benzodioxol-5-yl)acetamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc5c(c4)OCO5)C(=O)N
Canonical_SMILES	NC(=O)[C@@H](c1c2ccccc2nc2c1cccc2)c1ccc2c(c1)OCO2
InChI	1/C22H16N2O3/c23-22(25)20(13-9-10-18-19(11-13)27-12-26-18)21-14-5-1-3-7-16(14)24-17-8-4-2-6-15(17)21/h1-11,20H,12H2,(H2,23,25)/f/h23H2
InChI_3D	1S/C22H16N2O3/c23-22(25)20(13-9-10-18-19(11-13)27-12-26-18)21-14-5-1-3-7-16(14)24-17-8-4-2-6-15(17)21/h1-11,20H,12H2,(H2,23,25)/t20-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,21,14,12,13,16,17,18,19,22,15,20,24,23,25,26,27/E:(1,2)(3,4)(5,6)(7,8)(14,15)(16,17)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;s14s15s20;s16d17;s20;d20;s18s21;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s24;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.4608,4.5131,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4626,5.5188,0;1.7246,4.5059,0;1.7358,0,0;3.4735,.0022,0;2.5918,4.0067,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5867,6.013,0;1.7166,5.5059,0;1.5965,2.254,0;1.3713,7.0984,0;2.5965,2.2567,0;2.6038,-1.5046,0;1.0942,3.1187,0;1.0988,1.3867,0;2.3731,6.9971,0;.9654,6.1767,0;-.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;3.8941,4.2636,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8946,5.7706,0;1.2928,4.2539,0;1.4733,7.5879,0;.8951,7.251,0;3.0965,2.258,0;1.3431,3.5524,0;.5942,3.1174,0;
Duplicates	CHEMBL100120_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100120_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100120_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100120_s0.sdf