CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106396_p0_t0 (6733)

Formula C₂₃H₂₂N₆O₅S

MW 494.52

InChIKey XCOGHDFCFAAFKO-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.03

logP 5.589

PSA 184.25

MR 134.434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.41642

PM7_Total_Energy_ev -5888.2218

PM7_Electronic_Energy_ev -53041.22494

PM7_Dipole_Debye 6.30858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -2.224

PM7_COSMO_Area_square_ang 447.65

PM7_COSMO_Volue_cubic_ang 557.05

PM7_Electron_Affinity_ev 2.224

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 6.372

PM7_Global_Hardness_ev 3.186

PM7_Global_Softness_ev 0.31387319522912743

PM7_Chemical_Potential_ev -5.41

PM7_Electronigativity_ev 5.41

PM7_Back_Donation_Energy_ev -0.7965

PM7_Electrophilicity_ev 4.593236032642812

OPENEYE_Name 2-amino-~{N}-[2-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethyl]acetamide

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

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

InChI 1/C23H22N6O5S/c24-14-22(30)25-11-12-35(33,34)28-16-7-5-15(6-8-16)26-23-18-3-1-2-4-20(18)27-21-13-17(29(31)32)9-10-19(21)23/h1-10,13,28H,11-12,14,24H2,(H,25,30)(H,26,27)/f/h25-26H

InChI_3D 1S/C23H23N6O5S/c24-14-22(30)25-11-12-35(33,34)28-16-7-5-15(6-8-16)26-23-18-3-1-2-4-20(18)27-21-13-17(29(31)32)9-10-19(21)23/h1-10,13,28H,11-12,14,24H2,(H,25,30)(H,26,27)(H,31,32)

AuxInfo 1/1/N:1,2,3,5,6,7,8,9,10,4,22,23,11,21,16,17,19,12,13,14,15,20,18,25,28,26,24,27,29,31,30,32,33,34,35/E:(5,6)(7,8)(31,32)(33,34)/F:m/E:m/CRV:29.5,35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;;s22;s14d15;s21;s16s18;s17;s20s22;s19;s29;d20;d29;;;s23s27d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s25;s25;s26;s27;s28;/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;10.8334,2.0339,0;11.7008,1.5362,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;12.5681,1.0385,0;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;6.0813,-1.5062,0;6.9478,-1.0071,0;9.9687,1.5316,0;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;11.4519,1.1025,0;11.9496,1.9699,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;12.5694,.5385,0;13.0005,1.2897,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;

Duplicates CHEMBL106396_p0_t0;CHEMBL3273961_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106396_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106396_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106396_p0_t0.sdf

Formula	C₂₃H₂₂N₆O₅S
MW	494.52
InChIKey	XCOGHDFCFAAFKO-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.03
logP	5.589
PSA	184.25
MR	134.434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.41642
PM7_Total_Energy_ev	-5888.2218
PM7_Electronic_Energy_ev	-53041.22494
PM7_Dipole_Debye	6.30858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-2.224
PM7_COSMO_Area_square_ang	447.65
PM7_COSMO_Volue_cubic_ang	557.05
PM7_Electron_Affinity_ev	2.224
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	6.372
PM7_Global_Hardness_ev	3.186
PM7_Global_Softness_ev	0.31387319522912743
PM7_Chemical_Potential_ev	-5.41
PM7_Electronigativity_ev	5.41
PM7_Back_Donation_Energy_ev	-0.7965
PM7_Electrophilicity_ev	4.593236032642812
OPENEYE_Name	2-amino-~{N}-[2-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethyl]acetamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)CN
Canonical_SMILES	NCC(=O)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C23H22N6O5S/c24-14-22(30)25-11-12-35(33,34)28-16-7-5-15(6-8-16)26-23-18-3-1-2-4-20(18)27-21-13-17(29(31)32)9-10-19(21)23/h1-10,13,28H,11-12,14,24H2,(H,25,30)(H,26,27)/f/h25-26H
InChI_3D	1S/C23H23N6O5S/c24-14-22(30)25-11-12-35(33,34)28-16-7-5-15(6-8-16)26-23-18-3-1-2-4-20(18)27-21-13-17(29(31)32)9-10-19(21)23/h1-10,13,28H,11-12,14,24H2,(H,25,30)(H,26,27)(H,31,32)
AuxInfo	1/1/N:1,2,3,5,6,7,8,9,10,4,22,23,11,21,16,17,19,12,13,14,15,20,18,25,28,26,24,27,29,31,30,32,33,34,35/E:(5,6)(7,8)(31,32)(33,34)/F:m/E:m/CRV:29.5,35.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;;s22;s14d15;s21;s16s18;s17;s20s22;s19;s29;d20;d29;;;s23s27d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s25;s25;s26;s27;s28;/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;10.8334,2.0339,0;11.7008,1.5362,0;9.9634,3.5316,0;9.096,4.0293,0;2.6038,-1.5046,0;12.5681,1.0385,0;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;6.0813,-1.5062,0;6.9478,-1.0071,0;9.9687,1.5316,0;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;11.4519,1.1025,0;11.9496,1.9699,0;9.7145,3.0979,0;10.2122,3.9653,0;9.3449,4.4629,0;8.8472,3.5956,0;12.5694,.5385,0;13.0005,1.2897,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;
Duplicates	CHEMBL106396_p0_t0;CHEMBL3273961_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106396_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106396_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106396_p0_t0.sdf