CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107387_t0 (7883)

Formula C₂₁H₁₈N₄O₅S

MW 438.46

InChIKey NDYSUFRPTCFZPO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 6.0613

PSA 138.36

MR 120.796

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.09366

PM7_Total_Energy_ev -5215.36142

PM7_Electronic_Energy_ev -44271.70094

PM7_Dipole_Debye 5.60793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.215

PM7_LUMO_Energy_ev -2.184

PM7_COSMO_Area_square_ang 398.92

PM7_COSMO_Volue_cubic_ang 482.02

PM7_Electron_Affinity_ev 2.184

PM7_Ionization_Energy_ev 8.215

PM7_Energy_Gap_ev 6.031

PM7_Global_Hardness_ev 3.0155

PM7_Global_Softness_ev 0.331619963521804

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -0.753875

PM7_Electrophilicity_ev 4.482639736362129

OPENEYE_Name ~{N}-[3-methoxy-4-[(1-nitroacridin-9-yl)amino]phenyl]methanesulfonamide

SMILES c1ccc2c(c1)c(c3c(n2)cccc3[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)C

Canonical_SMILES COc1cc(ccc1Nc1c2ccccc2nc2c1c(ccc2)[N](=O)O)NS(=O)(=O)C

InChI 1/C21H18N4O5S/c1-30-19-12-13(24-31(2,28)29)10-11-16(19)23-21-14-6-3-4-7-15(14)22-17-8-5-9-18(20(17)21)25(26)27/h3-12,24H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H19N4O5S/c1-30-19-12-13(24-31(2,28)29)10-11-16(19)23-21-14-6-3-4-7-15(14)22-17-8-5-9-18(20(17)21)25(26)27/h3-12,24H,1-2H3,(H,22,23)(H,26,27)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,9,7,8,10,15,11,13,16,14,18,19,12,17,22,23,24,25,26,27,28,29,30,31/E:(26,27)(28,29)/F:m/E:m/CRV:25.5,31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;d4;;d5s11;s6s12;s7d10;s8;s11d12;d9s12;s10d16;;;s13d14;s16s17;s15;s18;s25;d25;;;s19s20;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6544,2.3678,0;.213,1.8702,0;5.2154,.0028,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;4.3415,.5094,0;1.0809,3.3828,0;1.9385,4.8876,0;-2.1988,6.232,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.1847,4.2321,0;4.3385,2.2594,0;3.4716,2.7579,0;5.2036,2.7609,0;-3.1917,5.225,0;-1.1918,5.2391,0;1.9441,3.8877,0;-2.1917,5.232,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.086,2.1154,0;.215,1.3702,0;5.6486,.2525,0;.2004,4.3753,0;1.4385,4.8848,0;2.4385,4.8904,0;1.9357,5.3876,0;-1.6988,6.2356,0;-2.6988,6.2285,0;-2.2024,6.732,0;3.0309,1.7579,0;-2.6159,3.979,0;

Duplicates CHEMBL107387_t0;CHEMBL107387_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107387_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107387_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107387_t0.sdf

Formula	C₂₁H₁₈N₄O₅S
MW	438.46
InChIKey	NDYSUFRPTCFZPO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	6.0613
PSA	138.36
MR	120.796
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.09366
PM7_Total_Energy_ev	-5215.36142
PM7_Electronic_Energy_ev	-44271.70094
PM7_Dipole_Debye	5.60793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.215
PM7_LUMO_Energy_ev	-2.184
PM7_COSMO_Area_square_ang	398.92
PM7_COSMO_Volue_cubic_ang	482.02
PM7_Electron_Affinity_ev	2.184
PM7_Ionization_Energy_ev	8.215
PM7_Energy_Gap_ev	6.031
PM7_Global_Hardness_ev	3.0155
PM7_Global_Softness_ev	0.331619963521804
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-0.753875
PM7_Electrophilicity_ev	4.482639736362129
OPENEYE_Name	~{N}-[3-methoxy-4-[(1-nitroacridin-9-yl)amino]phenyl]methanesulfonamide
SMILES	c1ccc2c(c1)c(c3c(n2)cccc3[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)C
Canonical_SMILES	COc1cc(ccc1Nc1c2ccccc2nc2c1c(ccc2)[N](=O)O)NS(=O)(=O)C
InChI	1/C21H18N4O5S/c1-30-19-12-13(24-31(2,28)29)10-11-16(19)23-21-14-6-3-4-7-15(14)22-17-8-5-9-18(20(17)21)25(26)27/h3-12,24H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H19N4O5S/c1-30-19-12-13(24-31(2,28)29)10-11-16(19)23-21-14-6-3-4-7-15(14)22-17-8-5-9-18(20(17)21)25(26)27/h3-12,24H,1-2H3,(H,22,23)(H,26,27)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,9,7,8,10,15,11,13,16,14,18,19,12,17,22,23,24,25,26,27,28,29,30,31/E:(26,27)(28,29)/F:m/E:m/CRV:25.5,31.6/rA:49nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;d7;s3;;d4;;d5s11;s6s12;s7d10;s8;s11d12;d9s12;s10d16;;;s13d14;s16s17;s15;s18;s25;d25;;;s19s20;s21s24d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s23;s24;/rC:;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;.8679,-1.5033,0;4.3422,-1.5068,0;-.6544,2.3678,0;.213,1.8702,0;5.2154,.0028,0;.2047,3.8753,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;-.663,3.3678,0;1.0807,2.3776,0;2.6012,.5067,0;4.3415,.5094,0;1.0809,3.3828,0;1.9385,4.8876,0;-2.1988,6.232,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.1847,4.2321,0;4.3385,2.2594,0;3.4716,2.7579,0;5.2036,2.7609,0;-3.1917,5.225,0;-1.1918,5.2391,0;1.9441,3.8877,0;-2.1917,5.232,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;.8677,-2.0033,0;4.3417,-2.0068,0;-1.086,2.1154,0;.215,1.3702,0;5.6486,.2525,0;.2004,4.3753,0;1.4385,4.8848,0;2.4385,4.8904,0;1.9357,5.3876,0;-1.6988,6.2356,0;-2.6988,6.2285,0;-2.2024,6.732,0;3.0309,1.7579,0;-2.6159,3.979,0;
Duplicates	CHEMBL107387_t0;CHEMBL107387_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107387_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107387_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107387_t0.sdf