CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106450_t0 (6797)

Formula C₂₅H₂₄N₄O₅S

MW 492.55

InChIKey SREMFCWJAVGVOI-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

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 2.48

logP 7.0093

PSA 137.41

MR 138.792

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.9128

PM7_Total_Energy_ev -5789.20984

PM7_Electronic_Energy_ev -51627.66514

PM7_Dipole_Debye 9.30189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -2.384

PM7_COSMO_Area_square_ang 475.02

PM7_COSMO_Volue_cubic_ang 557.63

PM7_Electron_Affinity_ev 2.384

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 6.448

PM7_Global_Hardness_ev 3.224

PM7_Global_Softness_ev 0.31017369727047145

PM7_Chemical_Potential_ev -5.608

PM7_Electronigativity_ev 5.608

PM7_Back_Donation_Energy_ev -0.806

PM7_Electrophilicity_ev 4.877429280397022

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

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

Canonical_SMILES CCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O

InChI 1/C25H24N4O5S/c1-4-6-23(30)28(35(3,33)34)18-11-9-17(10-12-18)26-25-20-14-13-19(29(31)32)15-22(20)27-24-16(2)7-5-8-21(24)25/h5,7-15H,4,6H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H25N4O5S/c1-4-6-23(30)28(35(3,33)34)18-11-9-17(10-12-18)26-25-20-14-13-19(29(31)32)15-22(20)27-24-16(2)7-5-8-21(24)25/h5,7-15H,4,6H2,1-3H3,(H,26,27)(H,31,32)

AuxInfo 1/1/N:22,21,23,25,1,24,4,2,5,6,7,8,9,3,10,13,16,17,19,12,11,14,20,15,18,27,26,28,29,31,30,32,33,34,35/E:(9,10)(11,12)(31,32)(33,34)/F:m/E:m/CRV:29.5,35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;s2;s3;d4;s10s12;d11s13;s5d6;s7d8;s11d12;s9d10;;s13;;;s20;s22s24;d14s15;s16s18;s17s20;s19;s29;d20;d29;;;s23s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;/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;4.7565,7.5177,0;9.096,4.0293,0;6.4913,6.5223,0;5.6239,7.02,0;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;5.0054,7.9514,0;4.5077,7.084,0;4.3229,7.7665,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;5.3751,6.5863,0;5.8727,7.4537,0;2.1628,2.5055,0;

Duplicates CHEMBL106450_t0;CHEMBL106450_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106450_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106450_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106450_t0.sdf

Formula	C₂₅H₂₄N₄O₅S
MW	492.55
InChIKey	SREMFCWJAVGVOI-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
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	2.48
logP	7.0093
PSA	137.41
MR	138.792
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.9128
PM7_Total_Energy_ev	-5789.20984
PM7_Electronic_Energy_ev	-51627.66514
PM7_Dipole_Debye	9.30189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-2.384
PM7_COSMO_Area_square_ang	475.02
PM7_COSMO_Volue_cubic_ang	557.63
PM7_Electron_Affinity_ev	2.384
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	6.448
PM7_Global_Hardness_ev	3.224
PM7_Global_Softness_ev	0.31017369727047145
PM7_Chemical_Potential_ev	-5.608
PM7_Electronigativity_ev	5.608
PM7_Back_Donation_Energy_ev	-0.806
PM7_Electrophilicity_ev	4.877429280397022
OPENEYE_Name	~{N}-[4-[(5-methyl-3-nitro-acridin-9-yl)amino]phenyl]-~{N}-methylsulfonyl-butanamide
SMILES	c1cc2c(c(c1)C)nc3cc(ccc3c2Nc4ccc(cc4)N(C(=O)CCC)S(=O)(=O)C)[N+](=O)[O-]
Canonical_SMILES	CCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccc(cc2nc2c1cccc2C)[N](=O)O
InChI	1/C25H24N4O5S/c1-4-6-23(30)28(35(3,33)34)18-11-9-17(10-12-18)26-25-20-14-13-19(29(31)32)15-22(20)27-24-16(2)7-5-8-21(24)25/h5,7-15H,4,6H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H25N4O5S/c1-4-6-23(30)28(35(3,33)34)18-11-9-17(10-12-18)26-25-20-14-13-19(29(31)32)15-22(20)27-24-16(2)7-5-8-21(24)25/h5,7-15H,4,6H2,1-3H3,(H,26,27)(H,31,32)
AuxInfo	1/1/N:22,21,23,25,1,24,4,2,5,6,7,8,9,3,10,13,16,17,19,12,11,14,20,15,18,27,26,28,29,31,30,32,33,34,35/E:(9,10)(11,12)(31,32)(33,34)/F:m/E:m/CRV:29.5,35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d5;s6;d3;;s2;s3;d4;s10s12;d11s13;s5d6;s7d8;s11d12;s9d10;;s13;;;s20;s22s24;d14s15;s16s18;s17s20;s19;s29;d20;d29;;;s23s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;/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;4.7565,7.5177,0;9.096,4.0293,0;6.4913,6.5223,0;5.6239,7.02,0;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;5.0054,7.9514,0;4.5077,7.084,0;4.3229,7.7665,0;8.8472,3.5956,0;9.3449,4.4629,0;9.5297,3.7804,0;6.7401,6.956,0;6.2424,6.0886,0;5.3751,6.5863,0;5.8727,7.4537,0;2.1628,2.5055,0;
Duplicates	CHEMBL106450_t0;CHEMBL106450_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106450_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106450_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106450_t0.sdf