CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106396_p0_t1 (6734)

Formula C₂₃H₂₃N₆O₅S

MW 495.53

InChIKey XCOGHDFCFAAFKO-BRYLXREANA-O

Entry_Date 2023-09-01

Net_Charge 1

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 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.64

logP 4.2805

PSA 182.03

MR 137.272

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.5483

PM7_Total_Energy_ev -5895.30323

PM7_Electronic_Energy_ev -53747.68696

PM7_Dipole_Debye 16.2806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.541

PM7_LUMO_Energy_ev -4.353

PM7_COSMO_Area_square_ang 445.56

PM7_COSMO_Volue_cubic_ang 554.86

PM7_Electron_Affinity_ev 4.353

PM7_Ionization_Energy_ev 10.541

PM7_Energy_Gap_ev 6.188

PM7_Global_Hardness_ev 3.094

PM7_Global_Softness_ev 0.32320620555914675

PM7_Chemical_Potential_ev -7.447

PM7_Electronigativity_ev 7.447

PM7_Back_Donation_Energy_ev -0.7735

PM7_Electrophilicity_ev 8.962154007756949

OPENEYE_Name [2-[2-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethylamino]-2-oxo-ethyl]ammonium

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)C[NH3+]

Canonical_SMILES [NH3+]CC(=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)/p+1/fC23H23N6O5S/h24-26H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:1,2,3,5,7,8,9,10,6,4,22,23,11,21,16,17,18,12,13,14,15,20,19,29,27,25,24,26,28,30,31,32,33,34,35/E:(5,6)(7,8)(31,32)(33,34)/F:m/E:m/CRV:29.5,35.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;;s22;s14d15;s16s19;s17;s20s22;s18;s21;d20;d28;d28;;;s23s26d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s25;s26;s27;s29;s29;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;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;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;6.0813,-1.5062,0;12.5681,1.0385,0;9.9687,1.5316,0;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;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;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;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;12.3193,.6049,0;12.817,1.4722,0;13.0018,.7897,0;

Duplicates CHEMBL106396_p0_t1;CHEMBL106396_p7_t0;CHEMBL106396_p7_t1;CHEMBL3273961_m2_p0_t1;CHEMBL3273961_m2_p7_t0;CHEMBL3273961_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106396_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106396_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106396_p0_t1.sdf

Formula	C₂₃H₂₃N₆O₅S
MW	495.53
InChIKey	XCOGHDFCFAAFKO-BRYLXREANA-O
Entry_Date	2023-09-01
Net_Charge	1
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	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.64
logP	4.2805
PSA	182.03
MR	137.272
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.5483
PM7_Total_Energy_ev	-5895.30323
PM7_Electronic_Energy_ev	-53747.68696
PM7_Dipole_Debye	16.2806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.541
PM7_LUMO_Energy_ev	-4.353
PM7_COSMO_Area_square_ang	445.56
PM7_COSMO_Volue_cubic_ang	554.86
PM7_Electron_Affinity_ev	4.353
PM7_Ionization_Energy_ev	10.541
PM7_Energy_Gap_ev	6.188
PM7_Global_Hardness_ev	3.094
PM7_Global_Softness_ev	0.32320620555914675
PM7_Chemical_Potential_ev	-7.447
PM7_Electronigativity_ev	7.447
PM7_Back_Donation_Energy_ev	-0.7735
PM7_Electrophilicity_ev	8.962154007756949
OPENEYE_Name	[2-[2-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]ethylamino]-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)N(=O)=O)Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)C[NH3+]
Canonical_SMILES	[NH3+]CC(=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)/p+1/fC23H23N6O5S/h24-26H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:1,2,3,5,7,8,9,10,6,4,22,23,11,21,16,17,18,12,13,14,15,20,19,29,27,25,24,26,28,30,31,32,33,34,35/E:(5,6)(7,8)(31,32)(33,34)/F:m/E:m/CRV:29.5,35.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s8;;d3;s4;d5s12;s11s13;s7d8;s9d10;s6d11;s12d13;;s20;;s22;s14d15;s16s19;s17;s20s22;s18;s21;d20;d28;d28;;;s23s26d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s25;s26;s27;s29;s29;s29;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;5.2154,.0028,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;5.2158,-1.0053,0;2.6012,.5067,0;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;2.5965,2.2567,0;7.3613,5.0246,0;10.8307,3.0339,0;6.0813,-1.5062,0;12.5681,1.0385,0;9.9687,1.5316,0;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;5.6486,.2525,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;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;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;12.3193,.6049,0;12.817,1.4722,0;13.0018,.7897,0;
Duplicates	CHEMBL106396_p0_t1;CHEMBL106396_p7_t0;CHEMBL106396_p7_t1;CHEMBL3273961_m2_p0_t1;CHEMBL3273961_m2_p7_t0;CHEMBL3273961_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106396_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106396_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106396_p0_t1.sdf