CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106289 (6611)

Formula C₂₂H₂₂N₄O₂S

MW 406.5

InChIKey VSFFFSYMUXLZLG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 6.5101

PSA 105.49

MR 121.399

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.05651

PM7_Total_Energy_ev -4510.681

PM7_Electronic_Energy_ev -37741.24115

PM7_Dipole_Debye 4.99937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.992

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 407.47

PM7_COSMO_Volue_cubic_ang 470.63

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 7.992

PM7_Energy_Gap_ev 6.551

PM7_Global_Hardness_ev 3.2755

PM7_Global_Softness_ev 0.3052969012364524

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -0.818875

PM7_Electrophilicity_ev 3.395721607388185

OPENEYE_Name ~{N}-[4-[(6-amino-3,4-dimethyl-acridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc(c(c2c1c(c3ccc(cc3n2)N)Nc4ccc(cc4)NS(=O)(=O)C)C)C

Canonical_SMILES Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1C)C

InChI 1/C22H22N4O2S/c1-13-4-10-19-21(14(13)2)25-20-12-15(23)5-11-18(20)22(19)24-16-6-8-17(9-7-16)26-29(3,27)28/h4-12,26H,23H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H22N4O2S/c1-13-4-10-19-21(14(13)2)25-20-12-15(23)5-11-18(20)22(19)24-16-6-8-17(9-7-16)26-29(3,27)28/h4-12,26H,23H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,3,4,5,6,7,8,1,2,9,12,13,18,16,17,11,10,14,15,19,24,25,23,26,27,28,29/E:(6,7)(8,9)(27,28)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;s2;s3;d12;s9s11;d10s13;s5d6;s7d8;s4d9;s10d11;s12;s13;;d14s15;s18;s16s19;s17;;;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s24;s25;s26;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;-.8653,-1.507,0;.8676,-2.5033,0;9.096,4.0293,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;-.6146,-1.9396,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL106289

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106289.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106289.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106289.sdf

Formula	C₂₂H₂₂N₄O₂S
MW	406.5
InChIKey	VSFFFSYMUXLZLG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	6.5101
PSA	105.49
MR	121.399
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.05651
PM7_Total_Energy_ev	-4510.681
PM7_Electronic_Energy_ev	-37741.24115
PM7_Dipole_Debye	4.99937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.992
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	407.47
PM7_COSMO_Volue_cubic_ang	470.63
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	7.992
PM7_Energy_Gap_ev	6.551
PM7_Global_Hardness_ev	3.2755
PM7_Global_Softness_ev	0.3052969012364524
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-0.818875
PM7_Electrophilicity_ev	3.395721607388185
OPENEYE_Name	~{N}-[4-[(6-amino-3,4-dimethyl-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc(c(c2c1c(c3ccc(cc3n2)N)Nc4ccc(cc4)NS(=O)(=O)C)C)C
Canonical_SMILES	Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1C)C
InChI	1/C22H22N4O2S/c1-13-4-10-19-21(14(13)2)25-20-12-15(23)5-11-18(20)22(19)24-16-6-8-17(9-7-16)26-29(3,27)28/h4-12,26H,23H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H22N4O2S/c1-13-4-10-19-21(14(13)2)25-20-12-15(23)5-11-18(20)22(19)24-16-6-8-17(9-7-16)26-29(3,27)28/h4-12,26H,23H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,3,4,5,6,7,8,1,2,9,12,13,18,16,17,11,10,14,15,19,24,25,23,26,27,28,29/E:(6,7)(8,9)(27,28)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;s1;s2;s3;d12;s9s11;d10s13;s5d6;s7d8;s4d9;s10d11;s12;s13;;d14s15;s18;s16s19;s17;;;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s24;s25;s26;/rC:.8679,.5079,0;4.3415,.5094,0;;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;0,-1.0057,0;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;5.2158,-1.0053,0;2.6012,.5067,0;-.8653,-1.507,0;.8676,-2.5033,0;9.096,4.0293,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;4.3417,-2.0068,0;-1.1159,-1.0744,0;-1.2979,-1.7577,0;-.6146,-1.9396,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL106289
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106289.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106289.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106289.sdf