CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106465 (6818)

Formula C₂₂H₁₉ClN₄O₃S

MW 454.93

InChIKey RJCDHKVDNACSIC-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 6.4147

PSA 108.57

MR 126.385

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.89982

PM7_Total_Energy_ev -5032.34166

PM7_Electronic_Energy_ev -41141.08139

PM7_Dipole_Debye 6.22648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -1.957

PM7_COSMO_Area_square_ang 433.54

PM7_COSMO_Volue_cubic_ang 499.84

PM7_Electron_Affinity_ev 1.957

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 6.522

PM7_Global_Hardness_ev 3.261

PM7_Global_Softness_ev 0.306654400490647

PM7_Chemical_Potential_ev -5.218

PM7_Electronigativity_ev 5.218

PM7_Back_Donation_Energy_ev -0.81525

PM7_Electrophilicity_ev 4.174720024532352

OPENEYE_Name ~{N}-[6-chloro-9-[4-(methanesulfonamido)anilino]acridin-3-yl]acetamide

SMILES c1cc(cc2c1c(c3ccc(cc3n2)Cl)Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C

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

InChI 1/C22H19ClN4O3S/c1-13(28)24-17-8-10-19-21(12-17)26-20-11-14(23)3-9-18(20)22(19)25-15-4-6-16(7-5-15)27-31(2,29)30/h3-12,27H,1-2H3,(H,24,28)(H,25,26)/f/h24-25H

InChI_3D 1S/C22H19ClN4O3S/c1-13(28)24-17-8-10-19-21(12-17)26-20-11-14(23)3-9-18(20)22(19)25-15-4-6-16(7-5-15)27-31(2,29)30/h3-12,27H,1-2H3,(H,24,28)(H,25,26)

AuxInfo 1/1/N:21,22,8,4,5,6,7,3,2,1,10,9,20,19,15,16,17,12,11,14,13,18,31,25,24,23,26,27,28,29,30/E:(4,5)(6,7)(29,30)/F:m/E:m/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSClHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s2;s9d11;s10s12;s4d5;s6d7;s3d9;s11d12;s8d10;;s20;;s13d14;s15s18;s17s20;s16;d20;;;s22s26d28d29;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s24;s25;s26;/rC:.8679,.5079,0;4.3415,.5094,0;;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;.8679,-1.5033,0;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;5.8481,4.1456,0;0,-1.0057,0;2.6012,.5067,0;5.2158,-1.0053,0;-.8638,-2.507,0;-1.729,-3.0083,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8653,-1.507,0;7.3613,5.0246,0;.003,-3.0057,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;6.0813,-1.5062,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;-2.1617,-3.259,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;-1.2987,-1.2577,0;7.36,5.5246,0;

Duplicates CHEMBL106465

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106465.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106465.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106465.sdf

Formula	C₂₂H₁₉ClN₄O₃S
MW	454.93
InChIKey	RJCDHKVDNACSIC-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	6.4147
PSA	108.57
MR	126.385
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.89982
PM7_Total_Energy_ev	-5032.34166
PM7_Electronic_Energy_ev	-41141.08139
PM7_Dipole_Debye	6.22648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-1.957
PM7_COSMO_Area_square_ang	433.54
PM7_COSMO_Volue_cubic_ang	499.84
PM7_Electron_Affinity_ev	1.957
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	6.522
PM7_Global_Hardness_ev	3.261
PM7_Global_Softness_ev	0.306654400490647
PM7_Chemical_Potential_ev	-5.218
PM7_Electronigativity_ev	5.218
PM7_Back_Donation_Energy_ev	-0.81525
PM7_Electrophilicity_ev	4.174720024532352
OPENEYE_Name	~{N}-[6-chloro-9-[4-(methanesulfonamido)anilino]acridin-3-yl]acetamide
SMILES	c1cc(cc2c1c(c3ccc(cc3n2)Cl)Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)Cl
InChI	1/C22H19ClN4O3S/c1-13(28)24-17-8-10-19-21(12-17)26-20-11-14(23)3-9-18(20)22(19)25-15-4-6-16(7-5-15)27-31(2,29)30/h3-12,27H,1-2H3,(H,24,28)(H,25,26)/f/h24-25H
InChI_3D	1S/C22H19ClN4O3S/c1-13(28)24-17-8-10-19-21(12-17)26-20-11-14(23)3-9-18(20)22(19)25-15-4-6-16(7-5-15)27-31(2,29)30/h3-12,27H,1-2H3,(H,24,28)(H,25,26)
AuxInfo	1/1/N:21,22,8,4,5,6,7,3,2,1,10,9,20,19,15,16,17,12,11,14,13,18,31,25,24,23,26,27,28,29,30/E:(4,5)(6,7)(29,30)/F:m/E:m/CRV:31.6/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSClHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s2;s9d11;s10s12;s4d5;s6d7;s3d9;s11d12;s8d10;;s20;;s13d14;s15s18;s17s20;s16;d20;;;s22s26d28d29;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s24;s25;s26;/rC:.8679,.5079,0;4.3415,.5094,0;;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;.8679,-1.5033,0;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;5.8481,4.1456,0;0,-1.0057,0;2.6012,.5067,0;5.2158,-1.0053,0;-.8638,-2.507,0;-1.729,-3.0083,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;-.8653,-1.507,0;7.3613,5.0246,0;.003,-3.0057,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;6.0813,-1.5062,0;.8679,1.0079,0;4.3406,1.0094,0;-.4337,.2487,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.4784,-3.4409,0;-1.9797,-2.5757,0;-2.1617,-3.259,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;-1.2987,-1.2577,0;7.36,5.5246,0;
Duplicates	CHEMBL106465
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106465.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106465.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106465.sdf