CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106642_p0_t1 (7024)

Formula C₂₂H₂₀N₄O₄S

MW 436.48

InChIKey VMUWBRPSKWLVGH-ARLKJREENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 5.5377

PSA 131.79

MR 121.649

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.31228

PM7_Total_Energy_ev -5073.69389

PM7_Electronic_Energy_ev -43654.73985

PM7_Dipole_Debye 4.78495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.16

PM7_LUMO_Energy_ev -1.802

PM7_COSMO_Area_square_ang 405.99

PM7_COSMO_Volue_cubic_ang 492.4

PM7_Electron_Affinity_ev 1.802

PM7_Ionization_Energy_ev 8.16

PM7_Energy_Gap_ev 6.358

PM7_Global_Hardness_ev 3.179

PM7_Global_Softness_ev 0.31456432840515886

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -0.79475

PM7_Electrophilicity_ev 3.9022272727272727

OPENEYE_Name 9-[4-(methanesulfonamido)-2-methoxy-anilino]acridine-2-carboxamide

SMILES c1ccc2c(c1)c(c3cc(ccc3n2)C(=O)N)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1cc(cc2)C(=O)N)NS(=O)(=O)C

InChI 1/C22H20N4O4S/c1-30-20-12-14(26-31(2,28)29)8-10-19(20)25-21-15-5-3-4-6-17(15)24-18-9-7-13(22(23)27)11-16(18)21/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)/f/h25H,23H2

InChI_3D 1S/C22H20N4O4S/c1-30-20-12-14(26-31(2,28)29)8-10-19(20)25-21-15-5-3-4-6-17(15)24-18-9-7-13(22(23)27)11-16(18)21/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)

AuxInfo 1/1/N:21,22,1,2,3,5,4,7,6,8,9,10,13,16,11,12,14,15,17,19,18,20,24,23,25,26,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s9;s4d9;d5s11;s6s12;s7d10;s8;s11d12;s10d17;s13;;;s14d15;s20;s17s18;s16;d20;;;s19s21;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s24;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;4.3415,.5094,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;6.0818,.5022,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;6.9475,.0016,0;2.5965,2.2567,0;-2.1867,4.9821,0;6.0824,1.5022,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;4.3406,1.0094,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;6.9471,-.4984,0;7.3806,.2513,0;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL106642_p0_t1;CHEMBL106642_p7_t1;CHEMBL1204316_m2_p0_t1;CHEMBL1204316_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p0_t1.sdf

Formula	C₂₂H₂₀N₄O₄S
MW	436.48
InChIKey	VMUWBRPSKWLVGH-ARLKJREENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	5.5377
PSA	131.79
MR	121.649
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.31228
PM7_Total_Energy_ev	-5073.69389
PM7_Electronic_Energy_ev	-43654.73985
PM7_Dipole_Debye	4.78495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.16
PM7_LUMO_Energy_ev	-1.802
PM7_COSMO_Area_square_ang	405.99
PM7_COSMO_Volue_cubic_ang	492.4
PM7_Electron_Affinity_ev	1.802
PM7_Ionization_Energy_ev	8.16
PM7_Energy_Gap_ev	6.358
PM7_Global_Hardness_ev	3.179
PM7_Global_Softness_ev	0.31456432840515886
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-0.79475
PM7_Electrophilicity_ev	3.9022272727272727
OPENEYE_Name	9-[4-(methanesulfonamido)-2-methoxy-anilino]acridine-2-carboxamide
SMILES	c1ccc2c(c1)c(c3cc(ccc3n2)C(=O)N)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cc(cc2)C(=O)N)NS(=O)(=O)C
InChI	1/C22H20N4O4S/c1-30-20-12-14(26-31(2,28)29)8-10-19(20)25-21-15-5-3-4-6-17(15)24-18-9-7-13(22(23)27)11-16(18)21/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)/f/h25H,23H2
InChI_3D	1S/C22H20N4O4S/c1-30-20-12-14(26-31(2,28)29)8-10-19(20)25-21-15-5-3-4-6-17(15)24-18-9-7-13(22(23)27)11-16(18)21/h3-12,26H,1-2H3,(H2,23,27)(H,24,25)
AuxInfo	1/1/N:21,22,1,2,3,5,4,7,6,8,9,10,13,16,11,12,14,15,17,19,18,20,24,23,25,26,27,28,29,30,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s9;s4d9;d5s11;s6s12;s7d10;s8;s11d12;s10d17;s13;;;s14d15;s20;s17s18;s16;d20;;;s19s21;s22s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s24;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;5.2158,-1.0053,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;4.3415,.5094,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;5.2154,.0028,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;6.0818,.5022,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;6.9475,.0016,0;2.5965,2.2567,0;-2.1867,4.9821,0;6.0824,1.5022,0;-3.1937,5.975,0;-1.1938,5.9891,0;1.9421,4.6376,0;-2.1937,5.982,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;5.6486,-1.2557,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;4.3406,1.0094,0;.1984,5.1253,0;1.4365,5.6348,0;2.4365,5.6404,0;1.9337,6.1376,0;-1.7008,6.9856,0;-2.7008,6.9785,0;-2.2044,7.482,0;6.9471,-.4984,0;7.3806,.2513,0;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL106642_p0_t1;CHEMBL106642_p7_t1;CHEMBL1204316_m2_p0_t1;CHEMBL1204316_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106642_p0_t1.sdf