CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108455 (9047)

Formula C₂₂H₂₂N₄O₂S

MW 406.5

InChIKey LPQRMFWKQCJZRM-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 4

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 3.28

logP 6.528

PSA 105.49

MR 118.707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.81742

PM7_Total_Energy_ev -4510.22795

PM7_Electronic_Energy_ev -37553.1959

PM7_Dipole_Debye 8.92293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.271

PM7_LUMO_Energy_ev -1.682

PM7_COSMO_Area_square_ang 409.37

PM7_COSMO_Volue_cubic_ang 470.97

PM7_Electron_Affinity_ev 1.682

PM7_Ionization_Energy_ev 8.271

PM7_Energy_Gap_ev 6.589

PM7_Global_Hardness_ev 3.2945

PM7_Global_Softness_ev 0.30353619669145543

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -0.823625

PM7_Electrophilicity_ev 3.7586207694642586

OPENEYE_Name 4-[(3-aminoacridin-9-yl)amino]-~{N}-propyl-benzenesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)S(=O)(=O)NCCC

Canonical_SMILES CCCNS(=O)(=O)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N

InChI 1/C22H22N4O2S/c1-2-13-24-29(27,28)17-10-8-16(9-11-17)25-22-18-5-3-4-6-20(18)26-21-14-15(23)7-12-19(21)22/h3-12,14,24H,2,13,23H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H22N4O2S/c1-2-13-24-29(27,28)17-10-8-16(9-11-17)25-22-18-5-3-4-6-20(18)26-21-14-15(23)7-12-19(21)22/h3-12,14,24H,2,13,23H2,1H3,(H,25,26)

AuxInfo 1/1/N:20,21,1,2,3,5,6,7,8,9,10,4,22,11,17,16,19,12,13,14,15,18,24,26,25,23,27,28,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s6d11;s12d13;s9d10;;s20;s21;s14d15;s17;s16s18;s22;;;s19s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s24;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;5.8481,4.1456,0;10.1795,3.6572,0;9.3122,4.1548,0;8.4448,4.6525,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.5775,5.1502,0;6.2105,5.5126,0;7.2151,3.7832,0;6.7128,4.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;9.9307,3.2235,0;10.4284,4.0908,0;10.6132,3.4083,0;9.561,4.5885,0;9.0633,3.7212,0;8.6937,5.0862,0;8.196,4.2188,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;7.5761,5.6502,0;

Duplicates CHEMBL108455;CHEMBL1202994_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108455.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108455.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108455.sdf

Formula	C₂₂H₂₂N₄O₂S
MW	406.5
InChIKey	LPQRMFWKQCJZRM-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	4
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	3.28
logP	6.528
PSA	105.49
MR	118.707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.81742
PM7_Total_Energy_ev	-4510.22795
PM7_Electronic_Energy_ev	-37553.1959
PM7_Dipole_Debye	8.92293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.271
PM7_LUMO_Energy_ev	-1.682
PM7_COSMO_Area_square_ang	409.37
PM7_COSMO_Volue_cubic_ang	470.97
PM7_Electron_Affinity_ev	1.682
PM7_Ionization_Energy_ev	8.271
PM7_Energy_Gap_ev	6.589
PM7_Global_Hardness_ev	3.2945
PM7_Global_Softness_ev	0.30353619669145543
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-0.823625
PM7_Electrophilicity_ev	3.7586207694642586
OPENEYE_Name	4-[(3-aminoacridin-9-yl)amino]-~{N}-propyl-benzenesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N)Nc4ccc(cc4)S(=O)(=O)NCCC
Canonical_SMILES	CCCNS(=O)(=O)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)N
InChI	1/C22H22N4O2S/c1-2-13-24-29(27,28)17-10-8-16(9-11-17)25-22-18-5-3-4-6-20(18)26-21-14-15(23)7-12-19(21)22/h3-12,14,24H,2,13,23H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H22N4O2S/c1-2-13-24-29(27,28)17-10-8-16(9-11-17)25-22-18-5-3-4-6-20(18)26-21-14-15(23)7-12-19(21)22/h3-12,14,24H,2,13,23H2,1H3,(H,25,26)
AuxInfo	1/1/N:20,21,1,2,3,5,6,7,8,9,10,4,22,11,17,16,19,12,13,14,15,18,24,26,25,23,27,28,29/E:(8,9)(10,11)(27,28)/F:m/E:m/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s6d11;s12d13;s9d10;;s20;s21;s14d15;s17;s16s18;s22;;;s19s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s24;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.2158,-1.0053,0;2.6012,.5067,0;5.8481,4.1456,0;10.1795,3.6572,0;9.3122,4.1548,0;8.4448,4.6525,0;2.6038,-1.5046,0;6.0813,-1.5062,0;2.5965,2.2567,0;7.5775,5.1502,0;6.2105,5.5126,0;7.2151,3.7832,0;6.7128,4.6479,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;4.3417,-2.0068,0;9.9307,3.2235,0;10.4284,4.0908,0;10.6132,3.4083,0;9.561,4.5885,0;9.0633,3.7212,0;8.6937,5.0862,0;8.196,4.2188,0;6.0808,-2.0062,0;6.5146,-1.2566,0;2.1628,2.5055,0;7.5761,5.6502,0;
Duplicates	CHEMBL108455;CHEMBL1202994_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108455.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108455.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108455.sdf