CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107142_t0 (7597)

Formula C₂₅H₂₄N₄O₅S

MW 492.55

InChIKey YIPFOGRREFYOCL-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 8

Unbranched_Chain 4

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 2.67

logP 7.091

PSA 137.41

MR 138.633

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.22284

PM7_Total_Energy_ev -5789.02752

PM7_Electronic_Energy_ev -51434.45911

PM7_Dipole_Debye 8.88398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -2.436

PM7_COSMO_Area_square_ang 476.07

PM7_COSMO_Volue_cubic_ang 557.48

PM7_Electron_Affinity_ev 2.436

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 6.49

PM7_Global_Hardness_ev 3.245

PM7_Global_Softness_ev 0.3081664098613251

PM7_Chemical_Potential_ev -5.681

PM7_Electronigativity_ev 5.681

PM7_Back_Donation_Energy_ev -0.81125

PM7_Electrophilicity_ev 4.972844530046225

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

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

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

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

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

AuxInfo 1/1/N:21,22,24,25,1,2,3,5,23,6,7,8,9,10,4,11,16,17,19,12,13,14,15,20,18,27,26,28,29,31,30,32,33,34,35/E:(10,11)(12,13)(31,32)(33,34)/F:m/E:m/CRV:29.5,35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;;s20;s21;s23s24;s14d15;s16s18;s17s20;s19;s29;d20;d29;;;s22s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;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;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;5.2158,-1.0053,0;-2.1836,5.2491,0;-5.6531,7.2399,0;-3.9103,3.2445,0;-3.051,5.7468,0;-4.7857,6.7422,0;-3.9184,6.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;6.0813,-1.5062,0;6.9478,-1.0071,0;-1.3189,5.7514,0;6.0803,-2.5062,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.6486,.2525,0;4.3417,-2.0068,0;-5.4042,7.6735,0;-5.9019,6.8062,0;-6.0867,7.4887,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;-2.8022,6.1805,0;-3.2998,5.3131,0;-5.0346,6.3085,0;-4.5369,7.1759,0;-3.6695,6.6782,0;-4.1672,5.8108,0;3.0309,1.7579,0;

Duplicates CHEMBL107142_t0;CHEMBL107142_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107142_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107142_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107142_t0.sdf

Formula	C₂₅H₂₄N₄O₅S
MW	492.55
InChIKey	YIPFOGRREFYOCL-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	8
Unbranched_Chain	4
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	2.67
logP	7.091
PSA	137.41
MR	138.633
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.22284
PM7_Total_Energy_ev	-5789.02752
PM7_Electronic_Energy_ev	-51434.45911
PM7_Dipole_Debye	8.88398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-2.436
PM7_COSMO_Area_square_ang	476.07
PM7_COSMO_Volue_cubic_ang	557.48
PM7_Electron_Affinity_ev	2.436
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	6.49
PM7_Global_Hardness_ev	3.245
PM7_Global_Softness_ev	0.3081664098613251
PM7_Chemical_Potential_ev	-5.681
PM7_Electronigativity_ev	5.681
PM7_Back_Donation_Energy_ev	-0.81125
PM7_Electrophilicity_ev	4.972844530046225
OPENEYE_Name	~{N}-methylsulfonyl-~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]pentanamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)N(C(=O)CCCC)S(=O)(=O)C
Canonical_SMILES	CCCCC(=O)N(S(=O)(=O)C)c1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C25H24N4O5S/c1-3-4-9-24(30)28(35(2,33)34)18-12-10-17(11-13-18)26-25-20-7-5-6-8-22(20)27-23-16-19(29(31)32)14-15-21(23)25/h5-8,10-16H,3-4,9H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H25N4O5S/c1-3-4-9-24(30)28(35(2,33)34)18-12-10-17(11-13-18)26-25-20-7-5-6-8-22(20)27-23-16-19(29(31)32)14-15-21(23)25/h5-8,10-16H,3-4,9H2,1-2H3,(H,26,27)(H,31,32)
AuxInfo	1/1/N:21,22,24,25,1,2,3,5,23,6,7,8,9,10,4,11,16,17,19,12,13,14,15,20,18,27,26,28,29,31,30,32,33,34,35/E:(10,11)(12,13)(31,32)(33,34)/F:m/E:m/CRV:29.5,35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;;;s20;s21;s23s24;s14d15;s16s18;s17s20;s19;s29;d20;d29;;;s22s28d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;.2174,1.8728,0;1.0809,3.3777,0;-.6545,2.3731,0;.209,3.8779,0;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;1.0807,2.3776,0;-.6631,3.3782,0;2.6012,.5067,0;5.2158,-1.0053,0;-2.1836,5.2491,0;-5.6531,7.2399,0;-3.9103,3.2445,0;-3.051,5.7468,0;-4.7857,6.7422,0;-3.9184,6.2445,0;2.6038,-1.5046,0;2.5985,1.5067,0;-2.181,4.2491,0;6.0813,-1.5062,0;6.9478,-1.0071,0;-1.3189,5.7514,0;6.0803,-2.5062,0;-3.548,4.6115,0;-2.5433,2.8821,0;-3.0456,3.7468,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;.2195,1.3728,0;1.5136,3.6282,0;-1.0861,2.1207,0;.2092,4.3779,0;5.6486,.2525,0;4.3417,-2.0068,0;-5.4042,7.6735,0;-5.9019,6.8062,0;-6.0867,7.4887,0;-3.6592,2.8122,0;-4.1615,3.6769,0;-4.3427,2.9934,0;-2.8022,6.1805,0;-3.2998,5.3131,0;-5.0346,6.3085,0;-4.5369,7.1759,0;-3.6695,6.6782,0;-4.1672,5.8108,0;3.0309,1.7579,0;
Duplicates	CHEMBL107142_t0;CHEMBL107142_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107142_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107142_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107142_t0.sdf