CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106148_p0_t0 (6454)

Formula C₂₃H₂₃N₅O₄S

MW 465.53

InChIKey PZZPYVLVIGPZFU-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 6.8621

PSA 155.15

MR 131.432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.20395

PM7_Total_Energy_ev -5420.06692

PM7_Electronic_Energy_ev -46354.86533

PM7_Dipole_Debye 5.61055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -2.39

PM7_COSMO_Area_square_ang 459.65

PM7_COSMO_Volue_cubic_ang 526.58

PM7_Electron_Affinity_ev 2.39

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 6.318

PM7_Global_Hardness_ev 3.159

PM7_Global_Softness_ev 0.31655587211142766

PM7_Chemical_Potential_ev -5.549

PM7_Electronigativity_ev 5.549

PM7_Back_Donation_Energy_ev -0.78975

PM7_Electrophilicity_ev 4.873599398543843

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

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCN

Canonical_SMILES NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C23H23N5O4S/c24-13-3-4-14-33(31,32)27-17-9-7-16(8-10-17)25-23-19-5-1-2-6-21(19)26-22-15-18(28(29)30)11-12-20(22)23/h1-2,5-12,15,27H,3-4,13-14,24H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H24N5O4S/c24-13-3-4-14-33(31,32)27-17-9-7-16(8-10-17)25-23-19-5-1-2-6-21(19)26-22-15-18(28(29)30)11-12-20(22)23/h1-2,5-12,15,27H,3-4,13-14,24H2,(H,25,26)(H,29,30)

AuxInfo 1/1/N:1,2,20,21,3,5,6,7,8,9,10,4,22,23,11,16,17,19,12,13,14,15,18,25,26,24,27,28,29,30,31,32,33/E:(7,8)(9,10)(29,30)(31,32)/F:m/E:m/CRV:28.5,33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s20;s21;s14d15;s22;s16s18;s17;s19;s28;d28;;;s23s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;2.6038,-1.5046,0;12.5654,2.0385,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;10.5819,2.6002,0;11.0796,3.4676,0;10.2122,3.9653,0;9.7145,3.0979,0;11.4492,2.1025,0;11.9469,2.9699,0;9.3449,4.4629,0;8.8472,3.5956,0;12.5668,1.5385,0;12.9978,2.2897,0;2.1628,2.5055,0;7.36,5.5246,0;

Duplicates CHEMBL106148_p0_t0;CHEMBL3273946_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106148_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106148_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106148_p0_t0.sdf

Formula	C₂₃H₂₃N₅O₄S
MW	465.53
InChIKey	PZZPYVLVIGPZFU-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	6.8621
PSA	155.15
MR	131.432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.20395
PM7_Total_Energy_ev	-5420.06692
PM7_Electronic_Energy_ev	-46354.86533
PM7_Dipole_Debye	5.61055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-2.39
PM7_COSMO_Area_square_ang	459.65
PM7_COSMO_Volue_cubic_ang	526.58
PM7_Electron_Affinity_ev	2.39
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	6.318
PM7_Global_Hardness_ev	3.159
PM7_Global_Softness_ev	0.31655587211142766
PM7_Chemical_Potential_ev	-5.549
PM7_Electronigativity_ev	5.549
PM7_Back_Donation_Energy_ev	-0.78975
PM7_Electrophilicity_ev	4.873599398543843
OPENEYE_Name	4-amino-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]butane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCN
Canonical_SMILES	NCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C23H23N5O4S/c24-13-3-4-14-33(31,32)27-17-9-7-16(8-10-17)25-23-19-5-1-2-6-21(19)26-22-15-18(28(29)30)11-12-20(22)23/h1-2,5-12,15,27H,3-4,13-14,24H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H24N5O4S/c24-13-3-4-14-33(31,32)27-17-9-7-16(8-10-17)25-23-19-5-1-2-6-21(19)26-22-15-18(28(29)30)11-12-20(22)23/h1-2,5-12,15,27H,3-4,13-14,24H2,(H,25,26)(H,29,30)
AuxInfo	1/1/N:1,2,20,21,3,5,6,7,8,9,10,4,22,23,11,16,17,19,12,13,14,15,18,25,26,24,27,28,29,30,31,32,33/E:(7,8)(9,10)(29,30)(31,32)/F:m/E:m/CRV:28.5,33.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s20;s21;s14d15;s22;s16s18;s17;s19;s28;d28;;;s23s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;5.2154,.0028,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;10.8307,3.0339,0;9.9634,3.5316,0;11.6981,2.5362,0;9.096,4.0293,0;2.6038,-1.5046,0;12.5654,2.0385,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;5.6486,.2525,0;4.3417,-2.0068,0;10.5819,2.6002,0;11.0796,3.4676,0;10.2122,3.9653,0;9.7145,3.0979,0;11.4492,2.1025,0;11.9469,2.9699,0;9.3449,4.4629,0;8.8472,3.5956,0;12.5668,1.5385,0;12.9978,2.2897,0;2.1628,2.5055,0;7.36,5.5246,0;
Duplicates	CHEMBL106148_p0_t0;CHEMBL3273946_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106148_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106148_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106148_p0_t0.sdf