CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104687 (4872)

Formula C₂₀H₁₆N₂O₃S

MW 364.42

InChIKey AMTUZBQEVMVBAQ-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 5.6732

PSA 87.67

MR 104.295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.48608

PM7_Total_Energy_ev -4106.384

PM7_Electronic_Energy_ev -31194.0862

PM7_Dipole_Debye 3.70354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.349

PM7_LUMO_Energy_ev -1.706

PM7_COSMO_Area_square_ang 358.21

PM7_COSMO_Volue_cubic_ang 408.97

PM7_Electron_Affinity_ev 1.706

PM7_Ionization_Energy_ev 8.349

PM7_Energy_Gap_ev 6.643

PM7_Global_Hardness_ev 3.3215

PM7_Global_Softness_ev 0.30106879421947913

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.830375

PM7_Electrophilicity_ev 3.804870728586482

OPENEYE_Name [4-(acridin-9-ylamino)phenyl]methanesulfonic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C20H16N2O3S/c23-26(24,25)13-14-9-11-15(12-10-14)21-20-16-5-1-3-7-18(16)22-19-8-4-2-6-17(19)20/h1-12H,13H2,(H,21,22)(H,23,24,25)/f/h21,23H

InChI_3D 1S/C20H16N2O3S/c23-26(24,25)13-14-9-11-15(12-10-14)21-20-16-5-1-3-7-18(16)22-19-8-4-2-6-17(19)20/h1-12H,13H2,(H,21,22)(H,23,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,15,18,13,14,16,17,19,22,21,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(23,24,25)/F:1,2,3,4,5,6,9,10,7,8,11,12,20,15,18,13,14,16,17,19,22,21,25,23,24,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(24,25)/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s16d17;s18s19;;;;s20d23d24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s22;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.0752,6.0149,0;8.0798,4.2855,0;8.4421,5.6525,0;7.5775,5.1502,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;2.1628,2.5055,0;8.4408,6.1525,0;

Duplicates CHEMBL104687

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104687.sdf

Formula	C₂₀H₁₆N₂O₃S
MW	364.42
InChIKey	AMTUZBQEVMVBAQ-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	5.6732
PSA	87.67
MR	104.295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.48608
PM7_Total_Energy_ev	-4106.384
PM7_Electronic_Energy_ev	-31194.0862
PM7_Dipole_Debye	3.70354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.349
PM7_LUMO_Energy_ev	-1.706
PM7_COSMO_Area_square_ang	358.21
PM7_COSMO_Volue_cubic_ang	408.97
PM7_Electron_Affinity_ev	1.706
PM7_Ionization_Energy_ev	8.349
PM7_Energy_Gap_ev	6.643
PM7_Global_Hardness_ev	3.3215
PM7_Global_Softness_ev	0.30106879421947913
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.830375
PM7_Electrophilicity_ev	3.804870728586482
OPENEYE_Name	[4-(acridin-9-ylamino)phenyl]methanesulfonic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)CS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)Cc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C20H16N2O3S/c23-26(24,25)13-14-9-11-15(12-10-14)21-20-16-5-1-3-7-18(16)22-19-8-4-2-6-17(19)20/h1-12H,13H2,(H,21,22)(H,23,24,25)/f/h21,23H
InChI_3D	1S/C20H16N2O3S/c23-26(24,25)13-14-9-11-15(12-10-14)21-20-16-5-1-3-7-18(16)22-19-8-4-2-6-17(19)20/h1-12H,13H2,(H,21,22)(H,23,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,20,15,18,13,14,16,17,19,22,21,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(23,24,25)/F:1,2,3,4,5,6,9,10,7,8,11,12,20,15,18,13,14,16,17,19,22,21,25,23,24,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(24,25)/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;s15;s16d17;s18s19;;;;s20d23d24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s22;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9845,2.6406,0;4.113,4.1409,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;6.7128,4.6479,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.0752,6.0149,0;8.0798,4.2855,0;8.4421,5.6525,0;7.5775,5.1502,0;-.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;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9873,2.1407,0;3.68,4.391,0;6.4616,5.0802,0;6.9639,4.2156,0;2.1628,2.5055,0;8.4408,6.1525,0;
Duplicates	CHEMBL104687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104687.sdf