CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106711 (7106)

Formula C₂₁H₁₈IN₃O₃S

MW 519.36

InChIKey DSFXBBVQVUTFJL-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.11

logP 6.3431

PSA 88.7

MR 126.271

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.87939

PM7_Total_Energy_ev -4665.1464

PM7_Electronic_Energy_ev -37771.89269

PM7_Dipole_Debye 6.76734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.274

PM7_LUMO_Energy_ev -1.94

PM7_COSMO_Area_square_ang 416.67

PM7_COSMO_Volue_cubic_ang 488.45

PM7_Electron_Affinity_ev 1.94

PM7_Ionization_Energy_ev 8.274

PM7_Energy_Gap_ev 6.334

PM7_Global_Hardness_ev 3.167

PM7_Global_Softness_ev 0.3157562361856647

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -0.79175

PM7_Electrophilicity_ev 4.117690085254184

OPENEYE_Name ~{N}-[4-[(3-iodo-5-methoxy-acridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)C)I

Canonical_SMILES COc1cccc2c1nc1cc(I)ccc1c2Nc1ccc(cc1)NS(=O)(=O)C

InChI 1/C21H18IN3O3S/c1-28-19-5-3-4-17-20(16-11-6-13(22)12-18(16)24-21(17)19)23-14-7-9-15(10-8-14)25-29(2,26)27/h3-12,25H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H18IN3O3S/c1-28-19-5-3-4-17-20(16-11-6-13(22)12-18(16)24-21(17)19)23-14-7-9-15(10-8-14)25-29(2,26)27/h3-12,25H,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,1,2,8,9,4,5,6,7,3,10,19,15,16,12,11,13,18,17,14,29,23,22,24,25,26,27,28/E:(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSIHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;s2;s3;s10s12;d11;s4d5;s6d7;s11d12;d8s14;s9d10;;;d13s14;s15s17;s16;;;s18s20;s21s24d25d26;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/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;0,-1.0057,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;.8679,-1.5033,0;5.2158,-1.0053,0;1.7334,-3.0036,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;.8676,-2.5033,0;8.2287,4.5269,0;6.0813,-1.5062,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;-.4326,-1.2564,0;5.6486,.2525,0;4.3417,-2.0068,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL106711

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106711.sdf

Formula	C₂₁H₁₈IN₃O₃S
MW	519.36
InChIKey	DSFXBBVQVUTFJL-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.11
logP	6.3431
PSA	88.7
MR	126.271
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.87939
PM7_Total_Energy_ev	-4665.1464
PM7_Electronic_Energy_ev	-37771.89269
PM7_Dipole_Debye	6.76734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.274
PM7_LUMO_Energy_ev	-1.94
PM7_COSMO_Area_square_ang	416.67
PM7_COSMO_Volue_cubic_ang	488.45
PM7_Electron_Affinity_ev	1.94
PM7_Ionization_Energy_ev	8.274
PM7_Energy_Gap_ev	6.334
PM7_Global_Hardness_ev	3.167
PM7_Global_Softness_ev	0.3157562361856647
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-0.79175
PM7_Electrophilicity_ev	4.117690085254184
OPENEYE_Name	~{N}-[4-[(3-iodo-5-methoxy-acridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1cc2c(c(c1)OC)nc3cc(ccc3c2Nc4ccc(cc4)NS(=O)(=O)C)I
Canonical_SMILES	COc1cccc2c1nc1cc(I)ccc1c2Nc1ccc(cc1)NS(=O)(=O)C
InChI	1/C21H18IN3O3S/c1-28-19-5-3-4-17-20(16-11-6-13(22)12-18(16)24-21(17)19)23-14-7-9-15(10-8-14)25-29(2,26)27/h3-12,25H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H18IN3O3S/c1-28-19-5-3-4-17-20(16-11-6-13(22)12-18(16)24-21(17)19)23-14-7-9-15(10-8-14)25-29(2,26)27/h3-12,25H,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,1,2,8,9,4,5,6,7,3,10,19,15,16,12,11,13,18,17,14,29,23,22,24,25,26,27,28/E:(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSIHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;;s2;s3;s10s12;d11;s4d5;s6d7;s11d12;d8s14;s9d10;;;d13s14;s15s17;s16;;;s18s20;s21s24d25d26;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/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;0,-1.0057,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;.8679,-1.5033,0;5.2158,-1.0053,0;1.7334,-3.0036,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;8.7263,5.3943,0;7.731,3.6596,0;.8676,-2.5033,0;8.2287,4.5269,0;6.0813,-1.5062,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;-.4326,-1.2564,0;5.6486,.2525,0;4.3417,-2.0068,0;1.4833,-3.4365,0;1.9836,-2.5706,0;2.1664,-3.2537,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL106711
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106711.sdf