CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105846 (6092)

Formula C₂₂H₂₁N₃O₄S

MW 423.49

InChIKey SIHRZECBNKTYOJ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 5.101

PSA 108.93

MR 119.523

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.89117

PM7_Total_Energy_ev -4900.39033

PM7_Electronic_Energy_ev -41824.89895

PM7_Dipole_Debye 9.40649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.051

PM7_LUMO_Energy_ev -1.524

PM7_COSMO_Area_square_ang 401.58

PM7_COSMO_Volue_cubic_ang 475.49

PM7_Electron_Affinity_ev 1.524

PM7_Ionization_Energy_ev 8.051

PM7_Energy_Gap_ev 6.527

PM7_Global_Hardness_ev 3.2635

PM7_Global_Softness_ev 0.3064194882794546

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -0.815875

PM7_Electrophilicity_ev 3.5115912747050713

OPENEYE_Name ~{N}-[4-(acridin-9-ylamino)-3-(2-hydroxyethoxy)phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OCCO)NS(=O)(=O)C

Canonical_SMILES OCCOc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C

InChI 1/C22H21N3O4S/c1-30(27,28)25-15-10-11-20(21(14-15)29-13-12-26)24-22-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)22/h2-11,14,25-26H,12-13H2,1H3,(H,23,24)/f/h24H

InChI_3D 1S/C22H21N3O4S/c1-30(27,28)25-15-10-11-20(21(14-15)29-13-12-26)24-22-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)22/h2-11,14,25-26H,12-13H2,1H3,(H,23,24)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,21,22,11,16,12,13,14,15,17,19,18,23,24,25,28,26,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19)(27,28)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;s21;s14d15;s17s18;s16;;;s21;s19s22;s20s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s24;s25;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;7.3685,7.0076,0;3.2387,6.6411,0;3.2385,5.6411,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;3.239,7.6411,0;3.2382,4.6411,0;7.3668,6.0076,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;3.7387,6.641,0;2.7387,6.6413,0;2.7385,5.6413,0;3.7385,5.641,0;2.1628,2.5055,0;7.7977,4.7568,0;3.6721,7.891,0;

Duplicates CHEMBL105846

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105846.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105846.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105846.sdf

Formula	C₂₂H₂₁N₃O₄S
MW	423.49
InChIKey	SIHRZECBNKTYOJ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	5.101
PSA	108.93
MR	119.523
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.89117
PM7_Total_Energy_ev	-4900.39033
PM7_Electronic_Energy_ev	-41824.89895
PM7_Dipole_Debye	9.40649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.051
PM7_LUMO_Energy_ev	-1.524
PM7_COSMO_Area_square_ang	401.58
PM7_COSMO_Volue_cubic_ang	475.49
PM7_Electron_Affinity_ev	1.524
PM7_Ionization_Energy_ev	8.051
PM7_Energy_Gap_ev	6.527
PM7_Global_Hardness_ev	3.2635
PM7_Global_Softness_ev	0.3064194882794546
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-0.815875
PM7_Electrophilicity_ev	3.5115912747050713
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)-3-(2-hydroxyethoxy)phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4OCCO)NS(=O)(=O)C
Canonical_SMILES	OCCOc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C
InChI	1/C22H21N3O4S/c1-30(27,28)25-15-10-11-20(21(14-15)29-13-12-26)24-22-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)22/h2-11,14,25-26H,12-13H2,1H3,(H,23,24)/f/h24H
InChI_3D	1S/C22H21N3O4S/c1-30(27,28)25-15-10-11-20(21(14-15)29-13-12-26)24-22-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)22/h2-11,14,25-26H,12-13H2,1H3,(H,23,24)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,21,22,11,16,12,13,14,15,17,19,18,23,24,25,28,26,27,29,30/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19)(27,28)/F:m/E:m/CRV:30.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;;s21;s14d15;s17s18;s16;;;s21;s19s22;s20s25d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s24;s25;s28;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;5.8449,3.1352,0;4.9801,2.6329,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;4.1041,4.1409,0;7.3685,7.0076,0;3.2387,6.6411,0;3.2385,5.6411,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;8.3668,6.0059,0;6.3668,6.0093,0;3.239,7.6411,0;3.2382,4.6411,0;7.3668,6.0076,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;6.2778,2.8851,0;4.9807,2.1329,0;4.9793,5.1381,0;6.8685,7.0085,0;7.8685,7.0067,0;7.3694,7.5076,0;3.7387,6.641,0;2.7387,6.6413,0;2.7385,5.6413,0;3.7385,5.641,0;2.1628,2.5055,0;7.7977,4.7568,0;3.6721,7.891,0;
Duplicates	CHEMBL105846
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105846.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105846.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105846.sdf