CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110330 (11165)

Formula C₁₉H₁₆N₄O₂S

MW 364.42

InChIKey RPMNKXJOIHPUTK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 5.1249

PSA 92.36

MR 104.857

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.07387

PM7_Total_Energy_ev -4060.13025

PM7_Electronic_Energy_ev -31160.20419

PM7_Dipole_Debye 4.60089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -1.868

PM7_COSMO_Area_square_ang 357.37

PM7_COSMO_Volue_cubic_ang 408.9

PM7_Electron_Affinity_ev 1.868

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 6.684

PM7_Global_Hardness_ev 3.342

PM7_Global_Softness_ev 0.2992220227408737

PM7_Chemical_Potential_ev -5.21

PM7_Electronigativity_ev 5.21

PM7_Back_Donation_Energy_ev -0.8355

PM7_Electrophilicity_ev 4.061056253740276

OPENEYE_Name ~{N}-[6-(acridin-9-ylamino)-3-pyridyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cn4)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1ccc(nc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C19H16N4O2S/c1-26(24,25)23-13-10-11-18(20-12-13)22-19-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)19/h2-12,23H,1H3,(H,20,21,22)/f/h22H

InChI_3D 1S/C19H16N4O2S/c1-26(24,25)23-13-10-11-18(20-12-13)22-19-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)19/h2-12,23H,1H3,(H,20,21,22)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,18,17,20,21,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s12d13;s10;;s11d18;s14d15;s17s18;s16;;;s19s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;s23;/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;4.3202,4.2666,0;3.4556,3.7642,0;5.1962,2.7688,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.1905,3.7739,0;2.6012,.5067,0;3.4612,2.759,0;6.6857,6.6596,0;4.3316,2.2562,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.6998,4.6596,0;7.6927,5.6667,0;5.6928,5.6525,0;6.6928,5.6596,0;-.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;4.3174,4.7666,0;3.0215,4.0124,0;5.6313,2.5225,0;6.1857,6.6561,0;7.1857,6.6631,0;6.6822,7.1596,0;2.1628,2.5055,0;7.1346,4.4127,0;

Duplicates CHEMBL110330

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110330.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110330.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110330.sdf

Formula	C₁₉H₁₆N₄O₂S
MW	364.42
InChIKey	RPMNKXJOIHPUTK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	5.1249
PSA	92.36
MR	104.857
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.07387
PM7_Total_Energy_ev	-4060.13025
PM7_Electronic_Energy_ev	-31160.20419
PM7_Dipole_Debye	4.60089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-1.868
PM7_COSMO_Area_square_ang	357.37
PM7_COSMO_Volue_cubic_ang	408.9
PM7_Electron_Affinity_ev	1.868
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	6.684
PM7_Global_Hardness_ev	3.342
PM7_Global_Softness_ev	0.2992220227408737
PM7_Chemical_Potential_ev	-5.21
PM7_Electronigativity_ev	5.21
PM7_Back_Donation_Energy_ev	-0.8355
PM7_Electrophilicity_ev	4.061056253740276
OPENEYE_Name	~{N}-[6-(acridin-9-ylamino)-3-pyridyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cn4)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1ccc(nc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C19H16N4O2S/c1-26(24,25)23-13-10-11-18(20-12-13)22-19-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)19/h2-12,23H,1H3,(H,20,21,22)/f/h22H
InChI_3D	1S/C19H16N4O2S/c1-26(24,25)23-13-10-11-18(20-12-13)22-19-14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)19/h2-12,23H,1H3,(H,20,21,22)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,8,9,10,11,16,12,13,14,15,18,17,20,21,22,23,24,25,26/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)(24,25)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d9;;d5;s6;d7s12;s8s13;s9d11;s12d13;s10;;s11d18;s14d15;s17s18;s16;;;s19s23d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s22;s23;/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;4.3202,4.2666,0;3.4556,3.7642,0;5.1962,2.7688,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.1905,3.7739,0;2.6012,.5067,0;3.4612,2.759,0;6.6857,6.6596,0;4.3316,2.2562,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.6998,4.6596,0;7.6927,5.6667,0;5.6928,5.6525,0;6.6928,5.6596,0;-.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;4.3174,4.7666,0;3.0215,4.0124,0;5.6313,2.5225,0;6.1857,6.6561,0;7.1857,6.6631,0;6.6822,7.1596,0;2.1628,2.5055,0;7.1346,4.4127,0;
Duplicates	CHEMBL110330
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110330.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110330.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110330.sdf