CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106791_t0 (7202)

Formula C₂₅H₂₆N₄O₄S

MW 478.56

InChIKey FQIDKWRVUMTZJT-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 8.0032

PSA 129.13

MR 138.339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.58956

PM7_Total_Energy_ev -5520.55194

PM7_Electronic_Energy_ev -48410.68221

PM7_Dipole_Debye 4.90071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -2.381

PM7_COSMO_Area_square_ang 484.51

PM7_COSMO_Volue_cubic_ang 554.81

PM7_Electron_Affinity_ev 2.381

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 6.301

PM7_Global_Hardness_ev 3.1505

PM7_Global_Softness_ev 0.31740993493096337

PM7_Chemical_Potential_ev -5.5315

PM7_Electronigativity_ev 5.5315

PM7_Back_Donation_Energy_ev -0.787625

PM7_Electrophilicity_ev 4.855974012061577

OPENEYE_Name ~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]hexane-1-sulfonamide

SMILES c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCCC

Canonical_SMILES CCCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O

InChI 1/C25H26N4O4S/c1-2-3-4-7-16-34(32,33)28-19-12-10-18(11-13-19)26-25-21-8-5-6-9-23(21)27-24-17-20(29(30)31)14-15-22(24)25/h5-6,8-15,17,28H,2-4,7,16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H27N4O4S/c1-2-3-4-7-16-34(32,33)28-19-12-10-18(11-13-19)26-25-21-8-5-6-9-23(21)27-24-17-20(29(30)31)14-15-22(24)25/h5-6,8-15,17,28H,2-4,7,16H2,1H3,(H,26,27)(H,30,31)

AuxInfo 1/1/N:20,21,22,23,1,2,24,3,5,6,7,8,9,10,4,25,11,16,17,19,12,13,14,15,18,27,26,28,29,30,31,32,33,34/E:(10,11)(12,13)(30,31)(32,33)/F:m/E:m/CRV:29.5,34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s21;s22;s23;s24;s14d15;s16s18;s17;s19;s29;d29;;;s25s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;.2154,2.6228,0;1.0789,4.1277,0;-.6565,3.1231,0;.207,4.6279,0;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;1.0786,3.1276,0;-.6651,4.1282,0;2.6012,.5067,0;5.2158,-1.0053,0;-8.2358,1.4829,0;-7.3711,1.9853,0;-6.5064,2.4876,0;-5.6417,2.9899,0;-4.777,3.4922,0;-3.9123,3.9945,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.183,4.9991,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-3.55,5.3615,0;-2.5453,3.6321,0;-3.0477,4.4968,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;.2175,2.1228,0;1.5116,4.3782,0;-1.0881,2.8706,0;.2071,5.1279,0;5.6486,.2525,0;4.3417,-2.0068,0;-8.4869,1.9153,0;-7.9846,1.0506,0;-8.6681,1.2318,0;-7.1199,1.5529,0;-7.6222,2.4176,0;-6.2552,2.0552,0;-6.7576,2.9199,0;-5.3906,2.5575,0;-5.8929,3.4222,0;-4.5259,3.0599,0;-5.0282,3.9245,0;-3.6612,3.5622,0;-4.1635,4.4269,0;3.0289,2.5078,0;-2.1843,5.4991,0;

Duplicates CHEMBL106791_t0;CHEMBL106791_t1;CHEMBL1202962_m2_t0;CHEMBL1202962_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106791_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106791_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106791_t0.sdf

Formula	C₂₅H₂₆N₄O₄S
MW	478.56
InChIKey	FQIDKWRVUMTZJT-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	8.0032
PSA	129.13
MR	138.339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.58956
PM7_Total_Energy_ev	-5520.55194
PM7_Electronic_Energy_ev	-48410.68221
PM7_Dipole_Debye	4.90071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-2.381
PM7_COSMO_Area_square_ang	484.51
PM7_COSMO_Volue_cubic_ang	554.81
PM7_Electron_Affinity_ev	2.381
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	6.301
PM7_Global_Hardness_ev	3.1505
PM7_Global_Softness_ev	0.31740993493096337
PM7_Chemical_Potential_ev	-5.5315
PM7_Electronigativity_ev	5.5315
PM7_Back_Donation_Energy_ev	-0.787625
PM7_Electrophilicity_ev	4.855974012061577
OPENEYE_Name	~{N}-[4-[(3-nitroacridin-9-yl)amino]phenyl]hexane-1-sulfonamide
SMILES	c1ccc2c(c1)c(c3ccc(cc3n2)[N+](=O)[O-])Nc4ccc(cc4)NS(=O)(=O)CCCCCC
Canonical_SMILES	CCCCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1ccc(c2)[N](=O)O
InChI	1/C25H26N4O4S/c1-2-3-4-7-16-34(32,33)28-19-12-10-18(11-13-19)26-25-21-8-5-6-9-23(21)27-24-17-20(29(30)31)14-15-22(24)25/h5-6,8-15,17,28H,2-4,7,16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H27N4O4S/c1-2-3-4-7-16-34(32,33)28-19-12-10-18(11-13-19)26-25-21-8-5-6-9-23(21)27-24-17-20(29(30)31)14-15-22(24)25/h5-6,8-15,17,28H,2-4,7,16H2,1H3,(H,26,27)(H,30,31)
AuxInfo	1/1/N:20,21,22,23,1,2,24,3,5,6,7,8,9,10,4,25,11,16,17,19,12,13,14,15,18,27,26,28,29,30,31,32,33,34/E:(10,11)(12,13)(30,31)(32,33)/F:m/E:m/CRV:29.5,34.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;d3;s4;d5s12;s11s13;s6d7;s8d9;s12d13;s10d11;;s20;s21;s22;s23;s24;s14d15;s16s18;s17;s19;s29;d29;;;s25s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;.2154,2.6228,0;1.0789,4.1277,0;-.6565,3.1231,0;.207,4.6279,0;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;1.0786,3.1276,0;-.6651,4.1282,0;2.6012,.5067,0;5.2158,-1.0053,0;-8.2358,1.4829,0;-7.3711,1.9853,0;-6.5064,2.4876,0;-5.6417,2.9899,0;-4.777,3.4922,0;-3.9123,3.9945,0;2.6038,-1.5046,0;2.5965,2.2567,0;-2.183,4.9991,0;6.0813,-1.5062,0;6.9478,-1.0071,0;6.0803,-2.5062,0;-3.55,5.3615,0;-2.5453,3.6321,0;-3.0477,4.4968,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;.2175,2.1228,0;1.5116,4.3782,0;-1.0881,2.8706,0;.2071,5.1279,0;5.6486,.2525,0;4.3417,-2.0068,0;-8.4869,1.9153,0;-7.9846,1.0506,0;-8.6681,1.2318,0;-7.1199,1.5529,0;-7.6222,2.4176,0;-6.2552,2.0552,0;-6.7576,2.9199,0;-5.3906,2.5575,0;-5.8929,3.4222,0;-4.5259,3.0599,0;-5.0282,3.9245,0;-3.6612,3.5622,0;-4.1635,4.4269,0;3.0289,2.5078,0;-2.1843,5.4991,0;
Duplicates	CHEMBL106791_t0;CHEMBL106791_t1;CHEMBL1202962_m2_t0;CHEMBL1202962_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106791_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106791_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106791_t0.sdf