CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106845_t0 (7263)

Formula C₂₃H₂₀N₄O₅S

MW 464.49

InChIKey KCKKRVQCMJXYOT-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 5

Unbranched_Chain 1

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 1.62

logP 6.2291

PSA 137.41

MR 129.178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.15711

PM7_Total_Energy_ev -5489.32283

PM7_Electronic_Energy_ev -46680.97294

PM7_Dipole_Debye 5.64271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -2.417

PM7_COSMO_Area_square_ang 435.75

PM7_COSMO_Volue_cubic_ang 512.59

PM7_Electron_Affinity_ev 2.417

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 6.451

PM7_Global_Hardness_ev 3.2255

PM7_Global_Softness_ev 0.3100294527980158

PM7_Chemical_Potential_ev -5.6425

PM7_Electronigativity_ev 5.6425

PM7_Back_Donation_Energy_ev -0.806375

PM7_Electrophilicity_ev 4.935328824988374

OPENEYE_Name ~{N}-[4-[(5-methyl-3-nitro-acridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-acetamide

SMILES c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)N(C(=O)C)S(=O)(=O)C)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N(S(=O)(=O)C)C(=O)C)cccc1C

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

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

AuxInfo 1/1/N:21,22,23,1,4,2,5,6,7,8,9,3,10,13,20,16,17,19,12,11,14,15,18,25,24,26,27,29,28,30,31,32,33/E:(7,8)(9,10)(29,30)(31,32)/F:m/E:m/CRV:27.5,33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;s2;s3;d4;s10s12;d11s13;s5d6;s7d8;s11d12;s9d10;;s13;s20;;d14s15;s16s18;s17s20;s19;s27;d20;d27;;;s23s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;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;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;7.3586,6.0246,0;.8676,-2.5033,0;6.4913,6.5223,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9479,-1.0071,0;8.2233,6.5269,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;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;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;6.7401,6.956,0;6.2424,6.0886,0;6.0576,6.7712,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;

Duplicates CHEMBL106845_t0;CHEMBL106845_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106845_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106845_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106845_t0.sdf

Formula	C₂₃H₂₀N₄O₅S
MW	464.49
InChIKey	KCKKRVQCMJXYOT-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	5
Unbranched_Chain	1
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	1.62
logP	6.2291
PSA	137.41
MR	129.178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.15711
PM7_Total_Energy_ev	-5489.32283
PM7_Electronic_Energy_ev	-46680.97294
PM7_Dipole_Debye	5.64271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-2.417
PM7_COSMO_Area_square_ang	435.75
PM7_COSMO_Volue_cubic_ang	512.59
PM7_Electron_Affinity_ev	2.417
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	6.451
PM7_Global_Hardness_ev	3.2255
PM7_Global_Softness_ev	0.3100294527980158
PM7_Chemical_Potential_ev	-5.6425
PM7_Electronigativity_ev	5.6425
PM7_Back_Donation_Energy_ev	-0.806375
PM7_Electrophilicity_ev	4.935328824988374
OPENEYE_Name	~{N}-[4-[(5-methyl-3-nitro-acridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-acetamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)N(C(=O)C)S(=O)(=O)C)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c(c1)nc1c(c2Nc2ccc(cc2)N(S(=O)(=O)C)C(=O)C)cccc1C
InChI	1/C23H20N4O5S/c1-14-5-4-6-20-22(14)25-21-13-18(27(29)30)11-12-19(21)23(20)24-16-7-9-17(10-8-16)26(15(2)28)33(3,31)32/h4-13H,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H21N4O5S/c1-14-5-4-6-20-22(14)25-21-13-18(27(29)30)11-12-19(21)23(20)24-16-7-9-17(10-8-16)26(15(2)28)33(3,31)32/h4-13H,1-3H3,(H,24,25)(H,29,30)
AuxInfo	1/1/N:21,22,23,1,4,2,5,6,7,8,9,3,10,13,20,16,17,19,12,11,14,15,18,25,24,26,27,29,28,30,31,32,33/E:(7,8)(9,10)(29,30)(31,32)/F:m/E:m/CRV:27.5,33.6/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;s2;s3;d4;s10s12;d11s13;s5d6;s7d8;s11d12;s9d10;;s13;s20;;d14s15;s16s18;s17s20;s19;s27;d20;d27;;;s23s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;/rC:;.8679,.5079,0;4.3415,.5094,0;0,-1.0057,0;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;.8679,-1.5033,0;3.4738,-1.0059,0;1.7371,-1.0057,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;5.2158,-1.0053,0;7.3586,6.0246,0;.8676,-2.5033,0;6.4913,6.5223,0;9.096,4.0293,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.3613,5.0246,0;6.0813,-1.5062,0;6.9479,-1.0071,0;8.2233,6.5269,0;6.0803,-2.5062,0;8.7263,5.3943,0;7.731,3.6596,0;8.2287,4.5269,0;-.4337,.2487,0;.8679,1.0079,0;4.3406,1.0094,0;-.4326,-1.2564,0;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;1.3676,-2.5035,0;.3676,-2.5031,0;.8674,-3.0033,0;6.7401,6.956,0;6.2424,6.0886,0;6.0576,6.7712,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;2.1628,2.5055,0;
Duplicates	CHEMBL106845_t0;CHEMBL106845_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106845_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106845_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106845_t0.sdf