CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108222 (8784)

Formula C₂₀H₁₇N₃O₃S

MW 379.43

InChIKey BQGVCWLQFXUBCI-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 5.4355

PSA 99.7

MR 109.085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.64192

PM7_Total_Energy_ev -4305.81228

PM7_Electronic_Energy_ev -33780.23481

PM7_Dipole_Debye 2.37611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.232

PM7_LUMO_Energy_ev -1.728

PM7_COSMO_Area_square_ang 367.72

PM7_COSMO_Volue_cubic_ang 425.61

PM7_Electron_Affinity_ev 1.728

PM7_Ionization_Energy_ev 8.232

PM7_Energy_Gap_ev 6.504

PM7_Global_Hardness_ev 3.252

PM7_Global_Softness_ev 0.3075030750307503

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -0.813

PM7_Electrophilicity_ev 3.81309963099631

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

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4O)NS(=O)(=O)C

Canonical_SMILES Oc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C

InChI 1/C20H17N3O3S/c1-27(25,26)23-13-10-11-18(19(24)12-13)22-20-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20/h2-12,23-24H,1H3,(H,21,22)/f/h22H

InChI_3D 1S/C20H17N3O3S/c1-27(25,26)23-13-10-11-18(19(24)12-13)22-20-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20/h2-12,23-24H,1H3,(H,21,22)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,19,18,21,22,23,26,24,25,27/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)(25,26)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;s14d15;s17s18;s16;;;s19;s20s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s23;s26;/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;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;3.2382,4.6411,0;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;2.1628,2.5055,0;7.7977,4.7568,0;2.8051,4.3912,0;

Duplicates CHEMBL108222

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108222.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108222.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108222.sdf

Formula	C₂₀H₁₇N₃O₃S
MW	379.43
InChIKey	BQGVCWLQFXUBCI-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	5.4355
PSA	99.7
MR	109.085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.64192
PM7_Total_Energy_ev	-4305.81228
PM7_Electronic_Energy_ev	-33780.23481
PM7_Dipole_Debye	2.37611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.232
PM7_LUMO_Energy_ev	-1.728
PM7_COSMO_Area_square_ang	367.72
PM7_COSMO_Volue_cubic_ang	425.61
PM7_Electron_Affinity_ev	1.728
PM7_Ionization_Energy_ev	8.232
PM7_Energy_Gap_ev	6.504
PM7_Global_Hardness_ev	3.252
PM7_Global_Softness_ev	0.3075030750307503
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-0.813
PM7_Electrophilicity_ev	3.81309963099631
OPENEYE_Name	~{N}-[4-(acridin-9-ylamino)-3-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4O)NS(=O)(=O)C
Canonical_SMILES	Oc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C
InChI	1/C20H17N3O3S/c1-27(25,26)23-13-10-11-18(19(24)12-13)22-20-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20/h2-12,23-24H,1H3,(H,21,22)/f/h22H
InChI_3D	1S/C20H17N3O3S/c1-27(25,26)23-13-10-11-18(19(24)12-13)22-20-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20/h2-12,23-24H,1H3,(H,21,22)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,17,19,18,21,22,23,26,24,25,27/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)(25,26)/F:m/E:m/CRV:27.6/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s10;s12d13;s11d17;;s14d15;s17s18;s16;;;s19;s20s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s22;s23;s26;/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;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;3.2382,4.6411,0;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;2.1628,2.5055,0;7.7977,4.7568,0;2.8051,4.3912,0;
Duplicates	CHEMBL108222
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108222.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108222.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108222.sdf