CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106393_p7 (6729)

Formula C₂₃H₂₄N₅O₃S

MW 450.53

InChIKey VJGPCVUSIIWDTE-ZCNOEURBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 3.8491

PSA 136.21

MR 128.45

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.41622

PM7_Total_Energy_ev -5134.50353

PM7_Electronic_Energy_ev -44575.95041

PM7_Dipole_Debye 29.10139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.971

PM7_LUMO_Energy_ev -4.361

PM7_COSMO_Area_square_ang 449.11

PM7_COSMO_Volue_cubic_ang 516.57

PM7_Electron_Affinity_ev 4.361

PM7_Ionization_Energy_ev 9.971

PM7_Energy_Gap_ev 5.61

PM7_Global_Hardness_ev 2.805

PM7_Global_Softness_ev 0.35650623885918004

PM7_Chemical_Potential_ev -7.166

PM7_Electronigativity_ev 7.166

PM7_Back_Donation_Energy_ev -0.70125

PM7_Electrophilicity_ev 9.15357504456328

OPENEYE_Name [2-[2-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]ethylamino]-2-oxo-ethyl]ammonium

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)C[NH3+]

Canonical_SMILES [NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C23H23N5O3S/c24-15-22(29)25-13-14-32(30,31)28-17-11-9-16(10-12-17)26-23-18-5-1-3-7-20(18)27-21-8-4-2-6-19(21)23/h1-12,28H,13-15,24H2,(H,25,29)(H,26,27)/p+1/fC23H24N5O3S/h24-26H/q+1

InChI_3D 1S/C23H23N5O3S/c24-15-22(29)25-13-14-32(30,31)28-17-11-9-16(10-12-17)26-23-18-5-1-3-7-20(18)27-21-8-4-2-6-19(21)23/h1-12,28H,13-15,24H2,(H,25,29)(H,26,27)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,22,23,21,17,18,13,14,15,16,20,19,25,28,26,24,27,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;;s22;s15d16;s21;s17s19;s18;s20s22;d20;;;s23s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s25;s25;s26;s27;s28;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;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;9.9687,1.5316,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;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;12.3193,.6049,0;12.817,1.4722,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;13.0018,.7897,0;

Duplicates CHEMBL106393_p7;CHEMBL3273958_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106393_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106393_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106393_p7.sdf

Formula	C₂₃H₂₄N₅O₃S
MW	450.53
InChIKey	VJGPCVUSIIWDTE-ZCNOEURBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	3.8491
PSA	136.21
MR	128.45
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.41622
PM7_Total_Energy_ev	-5134.50353
PM7_Electronic_Energy_ev	-44575.95041
PM7_Dipole_Debye	29.10139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.971
PM7_LUMO_Energy_ev	-4.361
PM7_COSMO_Area_square_ang	449.11
PM7_COSMO_Volue_cubic_ang	516.57
PM7_Electron_Affinity_ev	4.361
PM7_Ionization_Energy_ev	9.971
PM7_Energy_Gap_ev	5.61
PM7_Global_Hardness_ev	2.805
PM7_Global_Softness_ev	0.35650623885918004
PM7_Chemical_Potential_ev	-7.166
PM7_Electronigativity_ev	7.166
PM7_Back_Donation_Energy_ev	-0.70125
PM7_Electrophilicity_ev	9.15357504456328
OPENEYE_Name	[2-[2-[[4-(acridin-9-ylamino)phenyl]sulfamoyl]ethylamino]-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NS(=O)(=O)CCNC(=O)C[NH3+]
Canonical_SMILES	[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C23H23N5O3S/c24-15-22(29)25-13-14-32(30,31)28-17-11-9-16(10-12-17)26-23-18-5-1-3-7-20(18)27-21-8-4-2-6-19(21)23/h1-12,28H,13-15,24H2,(H,25,29)(H,26,27)/p+1/fC23H24N5O3S/h24-26H/q+1
InChI_3D	1S/C23H23N5O3S/c24-15-22(29)25-13-14-32(30,31)28-17-11-9-16(10-12-17)26-23-18-5-1-3-7-20(18)27-21-8-4-2-6-19(21)23/h1-12,28H,13-15,24H2,(H,25,29)(H,26,27)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,22,23,21,17,18,13,14,15,16,20,19,25,28,26,24,27,29,30,31,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)(30,31)/F:m/E:m/CRV:32.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;s20;;s22;s15d16;s21;s17s19;s18;s20s22;d20;;;s23s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s25;s25;s26;s27;s28;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.9757,2.6355,0;4.1042,4.1358,0;5.8448,3.1404,0;4.9733,4.6407,0;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;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;9.9687,1.5316,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.527,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.9763,2.1355,0;3.6701,4.384,0;6.2778,2.8903,0;4.9705,5.1407,0;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;12.3193,.6049,0;12.817,1.4722,0;2.1628,2.5055,0;7.36,5.5246,0;11.2631,3.2851,0;13.0018,.7897,0;
Duplicates	CHEMBL106393_p7;CHEMBL3273958_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106393_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106393_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106393_p7.sdf