CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107576 (8086)

Formula C₂₂H₂₂N₄O₃S

MW 422.5

InChIKey CSRQEOZYFKMLKK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 5.8532

PSA 100.73

MR 122.86

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.16803

PM7_Total_Energy_ev -4804.94945

PM7_Electronic_Energy_ev -40764.86759

PM7_Dipole_Debye 4.63608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.939

PM7_LUMO_Energy_ev -1.42

PM7_COSMO_Area_square_ang 417.09

PM7_COSMO_Volue_cubic_ang 487.84

PM7_Electron_Affinity_ev 1.42

PM7_Ionization_Energy_ev 7.939

PM7_Energy_Gap_ev 6.519

PM7_Global_Hardness_ev 3.2595

PM7_Global_Softness_ev 0.3067955207853965

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -0.814875

PM7_Electrophilicity_ev 3.359061244055837

OPENEYE_Name ~{N}-[3-methoxy-4-[[3-(methylamino)acridin-9-yl]amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)NC)Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1

InChI 1/C22H22N4O3S/c1-23-14-8-10-17-20(12-14)24-18-7-5-4-6-16(18)22(17)25-19-11-9-15(13-21(19)29-2)26-30(3,27)28/h4-13,23,26H,1-3H3,(H,24,25)/f/h25H

InChI_3D 1S/C22H22N4O3S/c1-23-14-8-10-17-20(12-14)24-18-7-5-4-6-16(18)22(17)25-19-11-9-15(13-21(19)29-2)26-30(3,27)28/h4-13,23,26H,1-3H3,(H,24,25)

AuxInfo 1/1/N:20,21,22,1,2,3,5,6,7,4,8,9,10,15,16,11,12,13,17,14,19,18,25,23,24,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;;s13d14;s17s18;s15s20;s16;;;s19s21;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;6.9478,-1.0071,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;-2.1867,4.9821,0;-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;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;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;3.0289,2.5078,0;6.0808,-2.0062,0;-2.6179,4.729,0;

Duplicates CHEMBL107576;CHEMBL3249636_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107576.sdf

Formula	C₂₂H₂₂N₄O₃S
MW	422.5
InChIKey	CSRQEOZYFKMLKK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	5.8532
PSA	100.73
MR	122.86
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.16803
PM7_Total_Energy_ev	-4804.94945
PM7_Electronic_Energy_ev	-40764.86759
PM7_Dipole_Debye	4.63608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.939
PM7_LUMO_Energy_ev	-1.42
PM7_COSMO_Area_square_ang	417.09
PM7_COSMO_Volue_cubic_ang	487.84
PM7_Electron_Affinity_ev	1.42
PM7_Ionization_Energy_ev	7.939
PM7_Energy_Gap_ev	6.519
PM7_Global_Hardness_ev	3.2595
PM7_Global_Softness_ev	0.3067955207853965
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-0.814875
PM7_Electrophilicity_ev	3.359061244055837
OPENEYE_Name	~{N}-[3-methoxy-4-[[3-(methylamino)acridin-9-yl]amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)NC)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	CNc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1
InChI	1/C22H22N4O3S/c1-23-14-8-10-17-20(12-14)24-18-7-5-4-6-16(18)22(17)25-19-11-9-15(13-21(19)29-2)26-30(3,27)28/h4-13,23,26H,1-3H3,(H,24,25)/f/h25H
InChI_3D	1S/C22H22N4O3S/c1-23-14-8-10-17-20(12-14)24-18-7-5-4-6-16(18)22(17)25-19-11-9-15(13-21(19)29-2)26-30(3,27)28/h4-13,23,26H,1-3H3,(H,24,25)
AuxInfo	1/1/N:20,21,22,1,2,3,5,6,7,4,8,9,10,15,16,11,12,13,17,14,19,18,25,23,24,26,27,28,29,30/E:(27,28)/F:m/E:m/CRV:30.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4;d5s11;s9s12;s6d9;s7d10;s8;s11d12;s10d17;;;;s13d14;s17s18;s15s20;s16;;;s19s21;s22s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s26;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;-.6565,3.1178,0;.211,2.6202,0;4.3422,-1.5068,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.665,4.1178,0;1.0786,3.1276,0;2.6012,.5067,0;1.0789,4.1328,0;6.9478,-1.0071,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.0813,-1.5062,0;-2.1867,4.9821,0;-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;4.3406,1.0094,0;.8677,-2.0033,0;5.6486,.2525,0;-1.0881,2.8654,0;.213,2.1202,0;4.3417,-2.0068,0;.1984,5.1253,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;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;3.0289,2.5078,0;6.0808,-2.0062,0;-2.6179,4.729,0;
Duplicates	CHEMBL107576;CHEMBL3249636_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107576.sdf