CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107100_t0 (7545)

Formula C₂₁H₁₇N₅O₇S

MW 483.45

InChIKey WQZIQJRBPMUVEW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.39

logP 6.3841

PSA 188.02

MR 128.037

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.14636

PM7_Total_Energy_ev -5975.89334

PM7_Electronic_Energy_ev -49258.37655

PM7_Dipole_Debye 4.2158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -2.84

PM7_COSMO_Area_square_ang 440.38

PM7_COSMO_Volue_cubic_ang 508.58

PM7_Electron_Affinity_ev 2.84

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 5.89

PM7_Global_Hardness_ev 2.945

PM7_Global_Softness_ev 0.3395585738539898

PM7_Chemical_Potential_ev -5.785

PM7_Electronigativity_ev 5.785

PM7_Back_Donation_Energy_ev -0.73625

PM7_Electrophilicity_ev 5.68187181663837

OPENEYE_Name ~{N}-[4-[(3,6-dinitroacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide

SMILES c1cc(cc2c1c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)C)[N+](=O)[O-]

Canonical_SMILES COc1cc(ccc1Nc1c2ccc(cc2nc2c1ccc(c2)[N](=O)O)[N](=O)O)NS(=O)(=O)C

InChI 1/C21H17N5O7S/c1-33-20-9-12(24-34(2,31)32)3-8-17(20)23-21-15-6-4-13(25(27)28)10-18(15)22-19-11-14(26(29)30)5-7-16(19)21/h3-11,24H,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H19N5O7S/c1-33-20-9-12(24-34(2,31)32)3-8-17(20)23-21-15-6-4-13(25(27)28)10-18(15)22-19-11-14(26(29)30)5-7-16(19)21/h3-11,24H,1-2H3,(H,22,23)(H,27,28)(H,29,30)

AuxInfo 1/1/N:20,21,3,5,6,1,2,4,9,7,8,14,17,18,10,11,15,12,13,19,16,22,23,24,25,26,27,29,28,30,31,32,33,34/E:(4,5)(6,7)(10,11)(13,14)(15,16)(18,19)(25,26)(27,28,29,30)(31,32)/F:m/E:m/CRV:25.5,26.5,34.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOSHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;;s1;s2;s7d10;s8s11;s3d9;s4;s10d11;s5d7;s6d8;s9d15;;;s12d13;s15s16;s14;s17;s18;s25;s26;d25;d26;;;s19s20;s21s24d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s23;s24;/rC:.8679,.5079,0;4.3415,.5094,0;5.8449,3.1352,0;4.9801,2.6329,0;;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;4.1041,4.1409,0;3.2385,5.6411,0;7.3685,7.0076,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;-.8653,-1.507,0;6.0813,-1.5062,0;-.8638,-2.507,0;6.9479,-1.0071,0;-1.732,-1.0083,0;6.0803,-2.5062,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;.8679,1.0079,0;4.3406,1.0094,0;6.2778,2.8851,0;4.9807,2.1329,0;-.4337,.2487,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9793,5.138,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;7.7977,4.7568,0;

Duplicates CHEMBL107100_t0;CHEMBL107100_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107100_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107100_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107100_t0.sdf

Formula	C₂₁H₁₇N₅O₇S
MW	483.45
InChIKey	WQZIQJRBPMUVEW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.39
logP	6.3841
PSA	188.02
MR	128.037
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.14636
PM7_Total_Energy_ev	-5975.89334
PM7_Electronic_Energy_ev	-49258.37655
PM7_Dipole_Debye	4.2158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-2.84
PM7_COSMO_Area_square_ang	440.38
PM7_COSMO_Volue_cubic_ang	508.58
PM7_Electron_Affinity_ev	2.84
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	5.89
PM7_Global_Hardness_ev	2.945
PM7_Global_Softness_ev	0.3395585738539898
PM7_Chemical_Potential_ev	-5.785
PM7_Electronigativity_ev	5.785
PM7_Back_Donation_Energy_ev	-0.73625
PM7_Electrophilicity_ev	5.68187181663837
OPENEYE_Name	~{N}-[4-[(3,6-dinitroacridin-9-yl)amino]-3-methoxy-phenyl]methanesulfonamide
SMILES	c1cc(cc2c1c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4OC)NS(=O)(=O)C)[N+](=O)[O-]
Canonical_SMILES	COc1cc(ccc1Nc1c2ccc(cc2nc2c1ccc(c2)[N](=O)O)[N](=O)O)NS(=O)(=O)C
InChI	1/C21H17N5O7S/c1-33-20-9-12(24-34(2,31)32)3-8-17(20)23-21-15-6-4-13(25(27)28)10-18(15)22-19-11-14(26(29)30)5-7-16(19)21/h3-11,24H,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H19N5O7S/c1-33-20-9-12(24-34(2,31)32)3-8-17(20)23-21-15-6-4-13(25(27)28)10-18(15)22-19-11-14(26(29)30)5-7-16(19)21/h3-11,24H,1-2H3,(H,22,23)(H,27,28)(H,29,30)
AuxInfo	1/1/N:20,21,3,5,6,1,2,4,9,7,8,14,17,18,10,11,15,12,13,19,16,22,23,24,25,26,27,29,28,30,31,32,33,34/E:(4,5)(6,7)(10,11)(13,14)(15,16)(18,19)(25,26)(27,28,29,30)(31,32)/F:m/E:m/CRV:25.5,26.5,34.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOSHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;;s1;s2;s7d10;s8s11;s3d9;s4;s10d11;s5d7;s6d8;s9d15;;;s12d13;s15s16;s14;s17;s18;s25;s26;d25;d26;;;s19s20;s21s24d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s23;s24;/rC:.8679,.5079,0;4.3415,.5094,0;5.8449,3.1352,0;4.9801,2.6329,0;;5.2154,.0028,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9776,4.6381,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;5.848,4.1352,0;4.1097,3.1357,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;4.1041,4.1409,0;3.2385,5.6411,0;7.3685,7.0076,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3651,5.0076,0;-.8653,-1.507,0;6.0813,-1.5062,0;-.8638,-2.507,0;6.9479,-1.0071,0;-1.732,-1.0083,0;6.0803,-2.5062,0;8.3668,6.0059,0;6.3668,6.0093,0;3.2382,4.6411,0;7.3668,6.0076,0;.8679,1.0079,0;4.3406,1.0094,0;6.2778,2.8851,0;4.9807,2.1329,0;-.4337,.2487,0;5.6486,.2525,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9793,5.138,0;3.7385,5.641,0;2.7385,5.6413,0;3.2386,6.1411,0;6.8685,7.0084,0;7.8685,7.0067,0;7.3694,7.5076,0;2.1628,2.5055,0;7.7977,4.7568,0;
Duplicates	CHEMBL107100_t0;CHEMBL107100_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107100_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107100_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107100_t0.sdf