CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106768 (7173)

Formula C₂₂H₂₂N₄O₂S

MW 406.5

InChIKey UKSBKKSJKVPLRU-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 15.56527

PM7_Total_Energy_ev -4510.55602

PM7_Electronic_Energy_ev -37996.19784

PM7_Dipole_Debye 6.95316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.009

PM7_LUMO_Energy_ev -1.521

PM7_COSMO_Area_square_ang 404.4

PM7_COSMO_Volue_cubic_ang 474.68

PM7_Electron_Affinity_ev 1.521

PM7_Ionization_Energy_ev 8.009

PM7_Energy_Gap_ev 6.488

PM7_Global_Hardness_ev 3.244

PM7_Global_Softness_ev 0.3082614056720099

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -0.811

PM7_Electrophilicity_ev 3.49957228729963

OPENEYE_Name ~{N}-[4-[(3-amino-4,5-dimethyl-acridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4)NS(=O)(=O)C)ccc(c3C)N

Canonical_SMILES Nc1ccc2c(c1C)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1C

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

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

AuxInfo 1/1/N:20,21,22,1,4,2,6,7,8,9,3,5,12,13,16,17,10,11,18,14,15,19,24,25,23,26,27,28,29/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;s2;s3;d4;;d10s12;s11s13;s6d7;s8d9;s5d13;s10d11;s12;s13;;s14d15;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;0,-1.0057,0;5.2154,.0028,0;4.3271,2.2588,0;3.4556,3.759,0;5.1963,2.7637,0;4.3248,4.2639,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;5.1996,3.7689,0;5.2158,-1.0053,0;2.6012,.5067,0;.8676,-2.5033,0;4.3412,-2.5068,0;7.799,3.2758,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;6.0643,4.2712,0;6.4339,2.9061,0;7.4293,4.6408,0;6.9316,3.7735,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;4.3278,1.7588,0;3.0216,4.0072,0;5.6293,2.5136,0;4.322,4.7639,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;8.0478,3.7095,0;7.5501,2.8421,0;8.2327,3.027,0;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;6.0629,4.7712,0;

Duplicates CHEMBL106768

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106768.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106768.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106768.sdf

Formula	C₂₂H₂₂N₄O₂S
MW	406.5
InChIKey	UKSBKKSJKVPLRU-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	15.56527
PM7_Total_Energy_ev	-4510.55602
PM7_Electronic_Energy_ev	-37996.19784
PM7_Dipole_Debye	6.95316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.009
PM7_LUMO_Energy_ev	-1.521
PM7_COSMO_Area_square_ang	404.4
PM7_COSMO_Volue_cubic_ang	474.68
PM7_Electron_Affinity_ev	1.521
PM7_Ionization_Energy_ev	8.009
PM7_Energy_Gap_ev	6.488
PM7_Global_Hardness_ev	3.244
PM7_Global_Softness_ev	0.3082614056720099
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-0.811
PM7_Electrophilicity_ev	3.49957228729963
OPENEYE_Name	~{N}-[4-[(3-amino-4,5-dimethyl-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)C)nc3c(c2Nc4ccc(cc4)NS(=O)(=O)C)ccc(c3C)N
Canonical_SMILES	Nc1ccc2c(c1C)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1C
InChI	1/C22H22N4O2S/c1-13-5-4-6-17-20(13)25-21-14(2)19(23)12-11-18(21)22(17)24-15-7-9-16(10-8-15)26-29(3,27)28/h4-12,26H,23H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H22N4O2S/c1-13-5-4-6-17-20(13)25-21-14(2)19(23)12-11-18(21)22(17)24-15-7-9-16(10-8-15)26-29(3,27)28/h4-12,26H,23H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,1,4,2,6,7,8,9,3,5,12,13,16,17,10,11,18,14,15,19,24,25,23,26,27,28,29/E:(7,8)(9,10)(27,28)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;s2;s3;d4;;d10s12;s11s13;s6d7;s8d9;s5d13;s10d11;s12;s13;;s14d15;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;0,-1.0057,0;5.2154,.0028,0;4.3271,2.2588,0;3.4556,3.759,0;5.1963,2.7637,0;4.3248,4.2639,0;1.7358,0,0;3.4735,.0022,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4612,2.759,0;5.1996,3.7689,0;5.2158,-1.0053,0;2.6012,.5067,0;.8676,-2.5033,0;4.3412,-2.5068,0;7.799,3.2758,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;6.0643,4.2712,0;6.4339,2.9061,0;7.4293,4.6408,0;6.9316,3.7735,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;5.6486,.2525,0;4.3278,1.7588,0;3.0216,4.0072,0;5.6293,2.5136,0;4.322,4.7639,0;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;4.8412,-2.5073,0;3.8412,-2.5063,0;4.3407,-3.0068,0;8.0478,3.7095,0;7.5501,2.8421,0;8.2327,3.027,0;6.5146,-1.2566,0;6.0808,-2.0062,0;2.1628,2.5055,0;6.0629,4.7712,0;
Duplicates	CHEMBL106768
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106768.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106768.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106768.sdf