CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11772_p7 (9477)

Formula C₂₅H₂₆ClN₆O₄S

MW 542.03

InChIKey QINPEPAQOBZPOF-ATUZDELENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 5.095

PSA 158.33

MR 145.627

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.20785

PM7_Total_Energy_ev -6155.96109

PM7_Electronic_Energy_ev -63048.24418

PM7_Dipole_Debye 23.33409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.244

PM7_LUMO_Energy_ev -3.709

PM7_COSMO_Area_square_ang 438.11

PM7_COSMO_Volue_cubic_ang 613.45

PM7_Electron_Affinity_ev 3.709

PM7_Ionization_Energy_ev 11.244

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -7.4765

PM7_Electronigativity_ev 7.4765

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 7.418454180491042

OPENEYE_Name [2-[3-[[3-(2-chloro-5-methoxy-anilino)quinoxalin-2-yl]sulfamoyl]anilino]-1,1-dimethyl-2-oxo-ethyl]ammonium

SMILES c1ccc2c(c1)nc(c(n2)NS(=O)(=O)c3cccc(c3)NC(=O)C(C)(C)[NH3+])Nc4cc(ccc4Cl)OC

Canonical_SMILES COc1ccc(c(c1)Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(c1)NC(=O)C([NH3+])(C)C)Cl

InChI 1/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)/p+1/fC25H26ClN6O4S/h27-28,31-32H/q+1

InChI_3D 1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)/p+1

AuxInfo 1/1/N:22,23,24,1,2,3,6,8,4,5,7,9,11,10,14,16,17,18,12,13,15,19,20,21,25,37,28,30,26,27,29,31,32,33,34,35,36/E:(1,2)(34,35)/F:m/E:m/CRV:37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;;d4;d5s12;s6d11;s10;s7d10;d8s11;s9d15;;s19;;;;;s21s22s23;s12d19;s13d20;s25;s15s19;s14s21;s20;d21;;;s16s24;s17s31d33d34;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s28;s29;s30;s31;s28;/rC:;0,-1.0057,0;3.4728,-5.7664,0;.8679,.5078,0;.8679,-1.5035,0;4.3402,-6.264,0;4.3296,3.5076,0;3.4729,-4.7612,0;5.2018,3.0078,0;3.467,2.0022,0;5.2079,-4.7614,0;1.7358,0,0;1.7371,-1.0057,0;5.2078,-5.7666,0;4.3391,1.5024,0;3.4667,3.0023,0;4.3404,-4.2536,0;5.2109,2.0027,0;3.4735,.0022,0;3.4748,-1.0035,0;6.7204,-7.644,0;7.0843,-9.0106,0;8.087,-7.2801,0;2.5958,4.4995,0;7.5856,-8.1453,0;2.6012,.5067,0;2.6038,-1.5046,0;8.4509,-8.6467,0;4.3394,.5024,0;6.7219,-6.644,0;4.3408,-1.5036,0;5.8536,-8.1426,0;5.3407,-2.5037,0;3.3407,-2.5035,0;2.599,3.4995,0;4.3407,-2.5036,0;6.0786,1.5055,0;-.4337,.2487,0;-.4327,-1.2563,0;3.0401,-6.017,0;.8679,1.0078,0;.8677,-2.0035,0;4.3402,-6.764,0;4.3273,4.0076,0;3.0392,-4.5124,0;5.6332,3.2604,0;3.0344,1.7515,0;5.6417,-4.5127,0;6.6516,-8.7599,0;7.5169,-9.2613,0;6.8336,-9.4432,0;8.5196,-7.5308,0;7.6543,-7.0294,0;8.3376,-6.8475,0;3.0958,4.5011,0;2.0958,4.4979,0;2.5942,4.9995,0;8.2002,-9.0793,0;8.7015,-8.2141,0;4.7725,.2526,0;7.1553,-6.3947,0;4.7738,-1.2537,0;8.8835,-8.8974,0;

Duplicates DB11772_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11772_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11772_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11772_p7.sdf

Formula	C₂₅H₂₆ClN₆O₄S
MW	542.03
InChIKey	QINPEPAQOBZPOF-ATUZDELENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	5.095
PSA	158.33
MR	145.627
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.20785
PM7_Total_Energy_ev	-6155.96109
PM7_Electronic_Energy_ev	-63048.24418
PM7_Dipole_Debye	23.33409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.244
PM7_LUMO_Energy_ev	-3.709
PM7_COSMO_Area_square_ang	438.11
PM7_COSMO_Volue_cubic_ang	613.45
PM7_Electron_Affinity_ev	3.709
PM7_Ionization_Energy_ev	11.244
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-7.4765
PM7_Electronigativity_ev	7.4765
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	7.418454180491042
OPENEYE_Name	[2-[3-[[3-(2-chloro-5-methoxy-anilino)quinoxalin-2-yl]sulfamoyl]anilino]-1,1-dimethyl-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)nc(c(n2)NS(=O)(=O)c3cccc(c3)NC(=O)C(C)(C)[NH3+])Nc4cc(ccc4Cl)OC
Canonical_SMILES	COc1ccc(c(c1)Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(c1)NC(=O)C([NH3+])(C)C)Cl
InChI	1/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)/p+1/fC25H26ClN6O4S/h27-28,31-32H/q+1
InChI_3D	1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)/p+1
AuxInfo	1/1/N:22,23,24,1,2,3,6,8,4,5,7,9,11,10,14,16,17,18,12,13,15,19,20,21,25,37,28,30,26,27,29,31,32,33,34,35,36/E:(1,2)(34,35)/F:m/E:m/CRV:37.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;;d4;d5s12;s6d11;s10;s7d10;d8s11;s9d15;;s19;;;;;s21s22s23;s12d19;s13d20;s25;s15s19;s14s21;s20;d21;;;s16s24;s17s31d33d34;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s28;s28;s29;s30;s31;s28;/rC:;0,-1.0057,0;3.4728,-5.7664,0;.8679,.5078,0;.8679,-1.5035,0;4.3402,-6.264,0;4.3296,3.5076,0;3.4729,-4.7612,0;5.2018,3.0078,0;3.467,2.0022,0;5.2079,-4.7614,0;1.7358,0,0;1.7371,-1.0057,0;5.2078,-5.7666,0;4.3391,1.5024,0;3.4667,3.0023,0;4.3404,-4.2536,0;5.2109,2.0027,0;3.4735,.0022,0;3.4748,-1.0035,0;6.7204,-7.644,0;7.0843,-9.0106,0;8.087,-7.2801,0;2.5958,4.4995,0;7.5856,-8.1453,0;2.6012,.5067,0;2.6038,-1.5046,0;8.4509,-8.6467,0;4.3394,.5024,0;6.7219,-6.644,0;4.3408,-1.5036,0;5.8536,-8.1426,0;5.3407,-2.5037,0;3.3407,-2.5035,0;2.599,3.4995,0;4.3407,-2.5036,0;6.0786,1.5055,0;-.4337,.2487,0;-.4327,-1.2563,0;3.0401,-6.017,0;.8679,1.0078,0;.8677,-2.0035,0;4.3402,-6.764,0;4.3273,4.0076,0;3.0392,-4.5124,0;5.6332,3.2604,0;3.0344,1.7515,0;5.6417,-4.5127,0;6.6516,-8.7599,0;7.5169,-9.2613,0;6.8336,-9.4432,0;8.5196,-7.5308,0;7.6543,-7.0294,0;8.3376,-6.8475,0;3.0958,4.5011,0;2.0958,4.4979,0;2.5942,4.9995,0;8.2002,-9.0793,0;8.7015,-8.2141,0;4.7725,.2526,0;7.1553,-6.3947,0;4.7738,-1.2537,0;8.8835,-8.8974,0;
Duplicates	DB11772_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11772_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11772_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11772_p7.sdf