CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104548 (4730)

Formula C₂₁H₁₉N₂O₂S

MW 363.45

InChIKey AFJYATQFMYTYBJ-ZXDXCERKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 5.1184

PSA 58.43

MR 107.683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.82761

PM7_Total_Energy_ev -3967.87717

PM7_Electronic_Energy_ev -31670.03939

PM7_Dipole_Debye 16.98069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.856

PM7_LUMO_Energy_ev -5.74

PM7_COSMO_Area_square_ang 364.04

PM7_COSMO_Volue_cubic_ang 418.77

PM7_Electron_Affinity_ev 5.74

PM7_Ionization_Energy_ev 11.856

PM7_Energy_Gap_ev 6.116

PM7_Global_Hardness_ev 3.058

PM7_Global_Softness_ev 0.3270111183780249

PM7_Chemical_Potential_ev -8.798

PM7_Electronigativity_ev 8.798

PM7_Back_Donation_Energy_ev -0.7645

PM7_Electrophilicity_ev 12.656115761935906

OPENEYE_Name 10-methyl-~{N}-(4-methylsulfonylphenyl)acridin-10-ium-9-amine

SMILES c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4ccc(cc4)S(=O)(=O)C

Canonical_SMILES C[n+]1c2ccccc2c(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)C

InChI 1/C21H18N2O2S/c1-23-19-9-5-3-7-17(19)21(18-8-4-6-10-20(18)23)22-15-11-13-16(14-12-15)26(2,24)25/h3-14H,1-2H3/p+1/fC21H19N2O2S/h22H/q+1

InChI_3D 1S/C21H18N2O2S/c1-23-19-9-5-3-7-17(19)21(18-8-4-6-10-20(18)23)22-15-11-13-16(14-12-15)26(2,24)25/h3-14H,1-2H3/p+1

AuxInfo 1/5/N:20,21,1,2,3,4,5,6,7,8,9,10,11,12,17,19,13,14,15,16,18,23,22,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(24,25)/F:m/E:m/CRV:26.6/rA:45nCCCCCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s13d14;s11d12;;;s15d16s20;s17s18;;;s19s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;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;.2154,2.6228,0;1.0789,4.1277,0;-.6565,3.1231,0;.207,4.6279,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-.6651,4.1282,0;2.6029,-2.5046,0;-2.3998,5.1236,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.0301,3.7585,0;-1.0348,5.4932,0;-1.5324,4.6259,0;-.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;.2175,2.1228,0;1.5116,4.3782,0;-1.0881,2.8706,0;.2071,5.1279,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;-2.6486,4.6899,0;-2.151,5.5572,0;-2.8335,5.3724,0;3.0289,2.5078,0;

Duplicates CHEMBL104548

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104548.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104548.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104548.sdf

Formula	C₂₁H₁₉N₂O₂S
MW	363.45
InChIKey	AFJYATQFMYTYBJ-ZXDXCERKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	5.1184
PSA	58.43
MR	107.683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.82761
PM7_Total_Energy_ev	-3967.87717
PM7_Electronic_Energy_ev	-31670.03939
PM7_Dipole_Debye	16.98069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.856
PM7_LUMO_Energy_ev	-5.74
PM7_COSMO_Area_square_ang	364.04
PM7_COSMO_Volue_cubic_ang	418.77
PM7_Electron_Affinity_ev	5.74
PM7_Ionization_Energy_ev	11.856
PM7_Energy_Gap_ev	6.116
PM7_Global_Hardness_ev	3.058
PM7_Global_Softness_ev	0.3270111183780249
PM7_Chemical_Potential_ev	-8.798
PM7_Electronigativity_ev	8.798
PM7_Back_Donation_Energy_ev	-0.7645
PM7_Electrophilicity_ev	12.656115761935906
OPENEYE_Name	10-methyl-~{N}-(4-methylsulfonylphenyl)acridin-10-ium-9-amine
SMILES	c1ccc2c(c1)c(c3ccccc3[n+]2C)Nc4ccc(cc4)S(=O)(=O)C
Canonical_SMILES	C[n+]1c2ccccc2c(c2c1cccc2)Nc1ccc(cc1)S(=O)(=O)C
InChI	1/C21H18N2O2S/c1-23-19-9-5-3-7-17(19)21(18-8-4-6-10-20(18)23)22-15-11-13-16(14-12-15)26(2,24)25/h3-14H,1-2H3/p+1/fC21H19N2O2S/h22H/q+1
InChI_3D	1S/C21H18N2O2S/c1-23-19-9-5-3-7-17(19)21(18-8-4-6-10-20(18)23)22-15-11-13-16(14-12-15)26(2,24)25/h3-14H,1-2H3/p+1
AuxInfo	1/5/N:20,21,1,2,3,4,5,6,7,8,9,10,11,12,17,19,13,14,15,16,18,23,22,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(24,25)/F:m/E:m/CRV:26.6/rA:45nCCCCCCCCCCCCCCCCCCCCCN+NOOSHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s13d14;s11d12;;;s15d16s20;s17s18;;;s19s21d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;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;.2154,2.6228,0;1.0789,4.1277,0;-.6565,3.1231,0;.207,4.6279,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-.6651,4.1282,0;2.6029,-2.5046,0;-2.3998,5.1236,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.0301,3.7585,0;-1.0348,5.4932,0;-1.5324,4.6259,0;-.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;.2175,2.1228,0;1.5116,4.3782,0;-1.0881,2.8706,0;.2071,5.1279,0;3.1029,-2.5051,0;2.1029,-2.5041,0;2.6024,-3.0046,0;-2.6486,4.6899,0;-2.151,5.5572,0;-2.8335,5.3724,0;3.0289,2.5078,0;
Duplicates	CHEMBL104548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104548.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104548.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104548.sdf