CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107732_t0 (8271)

Formula C₂₃H₂₀N₄O₅S

MW 464.49

InChIKey KJMBDSFROMQENU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 6.3108

PSA 137.41

MR 129.019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.86235

PM7_Total_Energy_ev -5489.10424

PM7_Electronic_Energy_ev -46704.61905

PM7_Dipole_Debye 5.18358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -2.471

PM7_COSMO_Area_square_ang 436.75

PM7_COSMO_Volue_cubic_ang 513.19

PM7_Electron_Affinity_ev 2.471

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 6.481

PM7_Global_Hardness_ev 3.2405

PM7_Global_Softness_ev 0.3085943527233452

PM7_Chemical_Potential_ev -5.7115

PM7_Electronigativity_ev 5.7115

PM7_Back_Donation_Energy_ev -0.810125

PM7_Electrophilicity_ev 5.033364025613332

OPENEYE_Name ~{N}-methylsulfonyl-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]propanamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N(C(=O)CC)S(=O)(=O)C

Canonical_SMILES CCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C23H20N4O5S/c1-3-22(28)26(33(2,31)32)16-10-8-15(9-11-16)24-23-18-6-4-5-7-20(18)25-21-14-17(27(29)30)12-13-19(21)23/h4-14H,3H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H21N4O5S/c1-3-22(28)26(33(2,31)32)16-10-8-15(9-11-16)24-23-18-6-4-5-7-20(18)25-21-14-17(27(29)30)12-13-19(21)23/h4-14H,3H2,1-2H3,(H,24,25)(H,29,30)

AuxInfo 1/1/N:21,22,23,1,2,3,5,6,7,8,9,10,4,11,16,17,19,12,13,14,15,20,18,25,24,26,27,29,28,30,31,32,33/E:(8,9)(10,11)(29,30)(31,32)/F:m/E:m/CRV:27.5,33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;;s20s21;s14d15;s16s18;s17s20;s19;s27;d20;d27;;;s22s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;/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;7.3586,6.0246,0;5.6239,7.02,0;9.096,4.0293,0;6.4913,6.5223,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;8.2233,6.5269,0;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;5.8727,7.4537,0;5.3751,6.5863,0;5.1902,7.2688,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;2.1628,2.5055,0;

Duplicates CHEMBL107732_t0;CHEMBL107732_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107732_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107732_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107732_t0.sdf

Formula	C₂₃H₂₀N₄O₅S
MW	464.49
InChIKey	KJMBDSFROMQENU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	6.3108
PSA	137.41
MR	129.019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.86235
PM7_Total_Energy_ev	-5489.10424
PM7_Electronic_Energy_ev	-46704.61905
PM7_Dipole_Debye	5.18358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-2.471
PM7_COSMO_Area_square_ang	436.75
PM7_COSMO_Volue_cubic_ang	513.19
PM7_Electron_Affinity_ev	2.471
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	6.481
PM7_Global_Hardness_ev	3.2405
PM7_Global_Softness_ev	0.3085943527233452
PM7_Chemical_Potential_ev	-5.7115
PM7_Electronigativity_ev	5.7115
PM7_Back_Donation_Energy_ev	-0.810125
PM7_Electrophilicity_ev	5.033364025613332
OPENEYE_Name	~{N}-methylsulfonyl-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]propanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N(C(=O)CC)S(=O)(=O)C
Canonical_SMILES	CCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C23H20N4O5S/c1-3-22(28)26(33(2,31)32)16-10-8-15(9-11-16)24-23-18-6-4-5-7-20(18)25-21-14-17(27(29)30)12-13-19(21)23/h4-14H,3H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H21N4O5S/c1-3-22(28)26(33(2,31)32)16-10-8-15(9-11-16)24-23-18-6-4-5-7-20(18)25-21-14-17(27(29)30)12-13-19(21)23/h4-14H,3H2,1-2H3,(H,24,25)(H,29,30)
AuxInfo	1/1/N:21,22,23,1,2,3,5,6,7,8,9,10,4,11,16,17,19,12,13,14,15,20,18,25,24,26,27,29,28,30,31,32,33/E:(8,9)(10,11)(29,30)(31,32)/F:m/E:m/CRV:27.5,33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;;s20s21;s14d15;s16s18;s17s20;s19;s27;d20;d27;;;s22s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s25;/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;7.3586,6.0246,0;5.6239,7.02,0;9.096,4.0293,0;6.4913,6.5223,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9478,-1.0071,0;8.2233,6.5269,0;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;5.8727,7.4537,0;5.3751,6.5863,0;5.1902,7.2688,0;9.3449,4.4629,0;8.8472,3.5956,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;2.1628,2.5055,0;
Duplicates	CHEMBL107732_t0;CHEMBL107732_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107732_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107732_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107732_t0.sdf