CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109922 (10700)

Formula C₂₃H₂₀N₂O₃S

MW 404.48

InChIKey AZQOOQSHFDYZSH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 5.01

logP 5.7947

PSA 85.75

MR 115.362

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.1974

PM7_Total_Energy_ev -4528.60176

PM7_Electronic_Energy_ev -36801.2131

PM7_Dipole_Debye 1.92646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -1.795

PM7_COSMO_Area_square_ang 411.08

PM7_COSMO_Volue_cubic_ang 471.09

PM7_Electron_Affinity_ev 1.795

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 6.426

PM7_Global_Hardness_ev 3.213

PM7_Global_Softness_ev 0.3112356053532524

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -0.80325

PM7_Electrophilicity_ev 3.9029044506691566

OPENEYE_Name [4-(4-methoxyacridin-9-yl)sulfanylphenyl]methyl ~{N}-methylcarbamate

SMILES c1ccc2c(c1)c(c3cccc(c3n2)OC)Sc4ccc(cc4)COC(=O)NC

Canonical_SMILES CNC(=O)OCc1ccc(cc1)Sc1c2ccccc2nc2c1cccc2OC

InChI 1/C23H20N2O3S/c1-24-23(26)28-14-15-10-12-16(13-11-15)29-22-17-6-3-4-8-19(17)25-21-18(22)7-5-9-20(21)27-2/h3-13H,14H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H20N2O3S/c1-24-23(26)28-14-15-10-12-16(13-11-15)29-22-17-6-3-4-8-19(17)25-21-18(22)7-5-9-20(21)27-2/h3-13H,14H2,1-2H3,(H,24,26)

AuxInfo 1/1/N:21,22,1,2,3,4,5,8,9,6,7,10,11,23,14,18,12,13,15,17,16,19,20,25,24,26,27,28,29/E:(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;d4;s5;s6d7;d8s12;s13;d9s16;s10d11;s12d13;;;;s14;s15d16;s20s21;d20;s17s22;s20s23;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2051,2.7688,0;4.3336,4.2691,0;.8679,-1.5033,0;5.2158,-1.0053,0;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;4.3422,-1.5068,0;3.4612,2.759,0;2.6012,.5067,0;7.7963,4.2758,0;8.6663,2.7781,0;5.2067,-3.0077,0;6.0643,4.2712,0;2.6038,-1.5046,0;7.799,3.2758,0;8.661,4.7781,0;4.3412,-2.5068,0;6.9289,4.7735,0;2.5965,2.2567,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6392,2.5206,0;4.333,4.7691,0;.8677,-2.0033,0;5.6486,-1.2557,0;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;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;6.3154,3.8388,0;5.8131,4.7035,0;7.3666,3.0246,0;

Duplicates CHEMBL109922

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109922.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109922.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109922.sdf

Formula	C₂₃H₂₀N₂O₃S
MW	404.48
InChIKey	AZQOOQSHFDYZSH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	5.01
logP	5.7947
PSA	85.75
MR	115.362
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.1974
PM7_Total_Energy_ev	-4528.60176
PM7_Electronic_Energy_ev	-36801.2131
PM7_Dipole_Debye	1.92646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-1.795
PM7_COSMO_Area_square_ang	411.08
PM7_COSMO_Volue_cubic_ang	471.09
PM7_Electron_Affinity_ev	1.795
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	6.426
PM7_Global_Hardness_ev	3.213
PM7_Global_Softness_ev	0.3112356053532524
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-0.80325
PM7_Electrophilicity_ev	3.9029044506691566
OPENEYE_Name	[4-(4-methoxyacridin-9-yl)sulfanylphenyl]methyl ~{N}-methylcarbamate
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)OC)Sc4ccc(cc4)COC(=O)NC
Canonical_SMILES	CNC(=O)OCc1ccc(cc1)Sc1c2ccccc2nc2c1cccc2OC
InChI	1/C23H20N2O3S/c1-24-23(26)28-14-15-10-12-16(13-11-15)29-22-17-6-3-4-8-19(17)25-21-18(22)7-5-9-20(21)27-2/h3-13H,14H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H20N2O3S/c1-24-23(26)28-14-15-10-12-16(13-11-15)29-22-17-6-3-4-8-19(17)25-21-18(22)7-5-9-20(21)27-2/h3-13H,14H2,1-2H3,(H,24,26)
AuxInfo	1/1/N:21,22,1,2,3,4,5,8,9,6,7,10,11,23,14,18,12,13,15,17,16,19,20,25,24,26,27,28,29/E:(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;d4;s5;s6d7;d8s12;s13;d9s16;s10d11;s12d13;;;;s14;s15d16;s20s21;d20;s17s22;s20s23;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.2051,2.7688,0;4.3336,4.2691,0;.8679,-1.5033,0;5.2158,-1.0053,0;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;4.3422,-1.5068,0;3.4612,2.759,0;2.6012,.5067,0;7.7963,4.2758,0;8.6663,2.7781,0;5.2067,-3.0077,0;6.0643,4.2712,0;2.6038,-1.5046,0;7.799,3.2758,0;8.661,4.7781,0;4.3412,-2.5068,0;6.9289,4.7735,0;2.5965,2.2567,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;5.6392,2.5206,0;4.333,4.7691,0;.8677,-2.0033,0;5.6486,-1.2557,0;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;5.4571,-2.5749,0;4.9562,-3.4404,0;5.6394,-3.2581,0;6.3154,3.8388,0;5.8131,4.7035,0;7.3666,3.0246,0;
Duplicates	CHEMBL109922
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109922.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109922.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109922.sdf