CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106216 (6536)

Formula C₂₃H₂₂N₄O₄S

MW 450.51

InChIKey HOTOYJJDEAAFSH-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 5.7699

PSA 117.8

MR 127.867

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.16409

PM7_Total_Energy_ev -5223.74846

PM7_Electronic_Energy_ev -43617.35028

PM7_Dipole_Debye 4.9033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -1.68

PM7_COSMO_Area_square_ang 445.26

PM7_COSMO_Volue_cubic_ang 504.58

PM7_Electron_Affinity_ev 1.68

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 6.584

PM7_Global_Hardness_ev 3.292

PM7_Global_Softness_ev 0.3037667071688943

PM7_Chemical_Potential_ev -4.972

PM7_Electronigativity_ev 4.972

PM7_Back_Donation_Energy_ev -0.823

PM7_Electrophilicity_ev 3.7546755771567435

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

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

Canonical_SMILES COc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)NC(=O)C

InChI 1/C23H22N4O4S/c1-14(28)24-17-8-10-19-21(12-17)26-22-13-18(31-2)9-11-20(22)23(19)25-15-4-6-16(7-5-15)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)/f/h24-25H

InChI_3D 1S/C23H22N4O4S/c1-14(28)24-17-8-10-19-21(12-17)26-22-13-18(31-2)9-11-20(22)23(19)25-15-4-6-16(7-5-15)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)

AuxInfo 1/1/N:21,22,23,4,5,6,7,3,8,1,2,9,10,20,15,16,17,19,11,12,13,14,18,26,25,24,27,28,29,30,31,32/E:(4,5)(6,7)(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s2;s9d11;s10s12;s4d5;s6d7;s3d9;s11d12;s8d10;;s20;;;s13d14;s15s18;s17s20;s16;d20;;;s19s22;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;/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;6.9479,-1.0071,0;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;6.0813,-1.5062,0;8.2287,4.5269,0;.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;7.1974,-1.4404,0;6.6983,-.5738,0;7.3811,-.7575,0;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 CHEMBL106216

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106216.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106216.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106216.sdf

Formula	C₂₃H₂₂N₄O₄S
MW	450.51
InChIKey	HOTOYJJDEAAFSH-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	5.7699
PSA	117.8
MR	127.867
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.16409
PM7_Total_Energy_ev	-5223.74846
PM7_Electronic_Energy_ev	-43617.35028
PM7_Dipole_Debye	4.9033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-1.68
PM7_COSMO_Area_square_ang	445.26
PM7_COSMO_Volue_cubic_ang	504.58
PM7_Electron_Affinity_ev	1.68
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	6.584
PM7_Global_Hardness_ev	3.292
PM7_Global_Softness_ev	0.3037667071688943
PM7_Chemical_Potential_ev	-4.972
PM7_Electronigativity_ev	4.972
PM7_Back_Donation_Energy_ev	-0.823
PM7_Electrophilicity_ev	3.7546755771567435
OPENEYE_Name	~{N}-[9-[4-(methanesulfonamido)anilino]-6-methoxy-acridin-3-yl]acetamide
SMILES	c1cc(cc2c1c(c3ccc(cc3n2)OC)Nc4ccc(cc4)NS(=O)(=O)C)NC(=O)C
Canonical_SMILES	COc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)NC(=O)C
InChI	1/C23H22N4O4S/c1-14(28)24-17-8-10-19-21(12-17)26-22-13-18(31-2)9-11-20(22)23(19)25-15-4-6-16(7-5-15)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)/f/h24-25H
InChI_3D	1S/C23H22N4O4S/c1-14(28)24-17-8-10-19-21(12-17)26-22-13-18(31-2)9-11-20(22)23(19)25-15-4-6-16(7-5-15)27-32(3,29)30/h4-13,27H,1-3H3,(H,24,28)(H,25,26)
AuxInfo	1/1/N:21,22,23,4,5,6,7,3,8,1,2,9,10,20,15,16,17,19,11,12,13,14,18,26,25,24,27,28,29,30,31,32/E:(4,5)(6,7)(29,30)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;;s1;s2;s9d11;s10s12;s4d5;s6d7;s3d9;s11d12;s8d10;;s20;;;s13d14;s15s18;s17s20;s16;d20;;;s19s22;s23s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;/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;6.9479,-1.0071,0;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;6.0813,-1.5062,0;8.2287,4.5269,0;.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;7.1974,-1.4404,0;6.6983,-.5738,0;7.3811,-.7575,0;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	CHEMBL106216
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106216.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106216.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106216.sdf