CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107895 (8450)

Formula C₂₁H₁₈IN₃O₃S

MW 519.36

InChIKey GJMRKFBOQXQBOD-LQFNOIFHNA-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 11.54591

PM7_Total_Energy_ev -4665.15517

PM7_Electronic_Energy_ev -38537.99489

PM7_Dipole_Debye 2.7792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.193

PM7_LUMO_Energy_ev -1.864

PM7_COSMO_Area_square_ang 409.97

PM7_COSMO_Volue_cubic_ang 492.57

PM7_Electron_Affinity_ev 1.864

PM7_Ionization_Energy_ev 8.193

PM7_Energy_Gap_ev 6.329

PM7_Global_Hardness_ev 3.1645

PM7_Global_Softness_ev 0.31600568810238583

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -0.791125

PM7_Electrophilicity_ev 3.995230249644494

OPENEYE_Name ~{N}-[4-[(2-iodoacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

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

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

InChI 1/C21H18IN3O3S/c1-28-20-12-14(25-29(2,26)27)8-10-19(20)24-21-15-5-3-4-6-17(15)23-18-9-7-13(22)11-16(18)21/h3-12,25H,1-2H3,(H,23,24)/f/h24H

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

AuxInfo 1/1/N:20,21,1,2,3,4,8,6,5,7,9,10,19,15,11,12,13,14,16,18,17,29,22,23,24,25,26,27,28/E:(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSIHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;s9;d4s11;s5s12;s6d10;s7;s11d12;s10d16;s8d9;;;s13d14;s16s17;s15;;;s18s20;s21s24d25d26;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;5.2158,-1.0053,0;4.3415,.5094,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;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;5.2154,.0028,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;-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;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,-1.2557,0;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;3.0289,2.5078,0;-2.6179,4.729,0;

Duplicates CHEMBL107895

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107895.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107895.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107895.sdf

Formula	C₂₁H₁₈IN₃O₃S
MW	519.36
InChIKey	GJMRKFBOQXQBOD-LQFNOIFHNA-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	11.54591
PM7_Total_Energy_ev	-4665.15517
PM7_Electronic_Energy_ev	-38537.99489
PM7_Dipole_Debye	2.7792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.193
PM7_LUMO_Energy_ev	-1.864
PM7_COSMO_Area_square_ang	409.97
PM7_COSMO_Volue_cubic_ang	492.57
PM7_Electron_Affinity_ev	1.864
PM7_Ionization_Energy_ev	8.193
PM7_Energy_Gap_ev	6.329
PM7_Global_Hardness_ev	3.1645
PM7_Global_Softness_ev	0.31600568810238583
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-0.791125
PM7_Electrophilicity_ev	3.995230249644494
OPENEYE_Name	~{N}-[4-[(2-iodoacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3cc(ccc3n2)I)Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1cc(I)cc2)NS(=O)(=O)C
InChI	1/C21H18IN3O3S/c1-28-20-12-14(25-29(2,26)27)8-10-19(20)24-21-15-5-3-4-6-17(15)23-18-9-7-13(22)11-16(18)21/h3-12,25H,1-2H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H18IN3O3S/c1-28-20-12-14(25-29(2,26)27)8-10-19(20)24-21-15-5-3-4-6-17(15)23-18-9-7-13(22)11-16(18)21/h3-12,25H,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,1,2,3,4,8,6,5,7,9,10,19,15,11,12,13,14,16,18,17,29,22,23,24,25,26,27,28/E:(26,27)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSIHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d6;d5;;;d3;s9;d4s11;s5s12;s6d10;s7;s11d12;s10d16;s8d9;;;s13d14;s16s17;s15;;;s18s20;s21s24d25d26;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;0,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6565,3.1178,0;.211,2.6202,0;5.2158,-1.0053,0;4.3415,.5094,0;.2027,4.6253,0;1.7358,0,0;3.4735,.0022,0;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;5.2154,.0028,0;1.9365,5.6376,0;-2.2008,6.982,0;2.6038,-1.5046,0;2.5965,2.2567,0;-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;6.0818,.5022,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.0881,2.8654,0;.213,2.1202,0;5.6486,-1.2557,0;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;3.0289,2.5078,0;-2.6179,4.729,0;
Duplicates	CHEMBL107895
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107895.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107895.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107895.sdf