CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11772_p0 (9476)

Formula C₂₅H₂₅ClN₆O₄S

MW 541.02

InChIKey QINPEPAQOBZPOF-IQIHUESNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 6.5121

PSA 156.71

MR 144.37

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.80612

PM7_Total_Energy_ev -6148.6021

PM7_Electronic_Energy_ev -61777.63307

PM7_Dipole_Debye 5.73019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.635

PM7_COSMO_Area_square_ang 442.97

PM7_COSMO_Volue_cubic_ang 612.4

PM7_Electron_Affinity_ev 1.635

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -5.252

PM7_Electronigativity_ev 5.252

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 3.813036217860105

OPENEYE_Name 2-amino-~{N}-[3-[[3-(2-chloro-5-methoxy-anilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-methyl-propanamide

SMILES c1ccc2c(c1)nc(c(n2)NS(=O)(=O)c3cccc(c3)NC(=O)C(C)(C)N)Nc4cc(ccc4Cl)OC

Canonical_SMILES COc1ccc(c(c1)Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(c1)NC(=O)C(N)(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)/f/h28,31-32H

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)

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:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,-1.0057,0;3.4729,-5.0164,0;.8679,.5078,0;.8679,-1.5035,0;4.3403,-5.514,0;4.3296,3.5076,0;3.473,-4.0112,0;5.2018,3.0078,0;3.467,2.0022,0;5.208,-4.0114,0;1.7358,0,0;1.7371,-1.0057,0;5.2079,-5.0166,0;4.3391,1.5024,0;3.4667,3.0023,0;4.3405,-3.5036,0;5.2109,2.0027,0;3.4735,.0022,0;3.4748,-1.0035,0;6.0715,-6.518,0;6.4354,-7.8846,0;7.4381,-6.1541,0;2.5958,4.4995,0;6.9368,-7.0193,0;2.6012,.5067,0;2.6038,-1.5046,0;7.802,-7.5207,0;4.3394,.5024,0;6.0731,-5.518,0;4.3408,-1.5036,0;5.2047,-7.0166,0;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;3.0402,-5.267,0;.8679,1.0078,0;.8677,-2.0035,0;4.3402,-6.014,0;4.3273,4.0076,0;3.0393,-3.7624,0;5.6332,3.2604,0;3.0344,1.7515,0;5.6418,-3.7627,0;6.0028,-7.6339,0;6.868,-8.1352,0;6.1847,-8.3172,0;7.8707,-6.4048,0;7.0055,-5.9034,0;7.6888,-5.7215,0;3.0958,4.5011,0;2.0958,4.4979,0;2.5942,4.9995,0;7.8012,-8.0207,0;8.2354,-7.2714,0;4.7725,.2526,0;6.5065,-5.2686,0;4.7738,-1.2537,0;

Duplicates DB11772_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11772_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11772_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11772_p0.sdf

Formula	C₂₅H₂₅ClN₆O₄S
MW	541.02
InChIKey	QINPEPAQOBZPOF-IQIHUESNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	6.5121
PSA	156.71
MR	144.37
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.80612
PM7_Total_Energy_ev	-6148.6021
PM7_Electronic_Energy_ev	-61777.63307
PM7_Dipole_Debye	5.73019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.635
PM7_COSMO_Area_square_ang	442.97
PM7_COSMO_Volue_cubic_ang	612.4
PM7_Electron_Affinity_ev	1.635
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-5.252
PM7_Electronigativity_ev	5.252
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	3.813036217860105
OPENEYE_Name	2-amino-~{N}-[3-[[3-(2-chloro-5-methoxy-anilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-methyl-propanamide
SMILES	c1ccc2c(c1)nc(c(n2)NS(=O)(=O)c3cccc(c3)NC(=O)C(C)(C)N)Nc4cc(ccc4Cl)OC
Canonical_SMILES	COc1ccc(c(c1)Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc(c1)NC(=O)C(N)(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)/f/h28,31-32H
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)
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:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,-1.0057,0;3.4729,-5.0164,0;.8679,.5078,0;.8679,-1.5035,0;4.3403,-5.514,0;4.3296,3.5076,0;3.473,-4.0112,0;5.2018,3.0078,0;3.467,2.0022,0;5.208,-4.0114,0;1.7358,0,0;1.7371,-1.0057,0;5.2079,-5.0166,0;4.3391,1.5024,0;3.4667,3.0023,0;4.3405,-3.5036,0;5.2109,2.0027,0;3.4735,.0022,0;3.4748,-1.0035,0;6.0715,-6.518,0;6.4354,-7.8846,0;7.4381,-6.1541,0;2.5958,4.4995,0;6.9368,-7.0193,0;2.6012,.5067,0;2.6038,-1.5046,0;7.802,-7.5207,0;4.3394,.5024,0;6.0731,-5.518,0;4.3408,-1.5036,0;5.2047,-7.0166,0;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;3.0402,-5.267,0;.8679,1.0078,0;.8677,-2.0035,0;4.3402,-6.014,0;4.3273,4.0076,0;3.0393,-3.7624,0;5.6332,3.2604,0;3.0344,1.7515,0;5.6418,-3.7627,0;6.0028,-7.6339,0;6.868,-8.1352,0;6.1847,-8.3172,0;7.8707,-6.4048,0;7.0055,-5.9034,0;7.6888,-5.7215,0;3.0958,4.5011,0;2.0958,4.4979,0;2.5942,4.9995,0;7.8012,-8.0207,0;8.2354,-7.2714,0;4.7725,.2526,0;6.5065,-5.2686,0;4.7738,-1.2537,0;
Duplicates	DB11772_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11772_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11772_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11772_p0.sdf