CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07254 (6659)

Formula C₁₈H₁₆ClN₅O₄S

MW 433.87

InChIKey KQGTYXRWSIBDOZ-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 5.0172

PSA 122.85

MR 110.462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.31879

PM7_Total_Energy_ev -4980.73369

PM7_Electronic_Energy_ev -42525.66675

PM7_Dipole_Debye 4.60485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.61

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 360.86

PM7_COSMO_Volue_cubic_ang 462.84

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 8.61

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 2.65288155922039

OPENEYE_Name ~{N}-[3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide

SMILES c1cc(cc(c1)NS(=O)(=O)C)Nc2nccc(n2)Nc3c4c(ccc3Cl)OCO4

Canonical_SMILES Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)NS(=O)(=O)C)OCO2

InChI 1/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)/f/h21-22H

InChI_3D 1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)

AuxInfo 1/1/N:18,1,2,3,5,4,6,8,7,17,9,10,14,12,15,11,13,16,29,19,22,21,20,23,24,25,26,27,28/E:(25,26)/F:m/E:m/CRV:29.6/rA:45nCCCCCCCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2d7;d3s7;;s4;s11d12;s5d11;s6;;;;s8d16;d15s16;s11s15;s9s16;s10;;;s12s17;s13s17;s18s23d24d25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s21;s22;s23;/rC:1.7398,4.0064,0;1.7413,3.0064,0;2.6111,4.5077,0;3.475,-3.0044,0;2.6008,-3.5017,0;;3.4764,3.0039,0;0,1.0051,0;2.6052,2.5026,0;3.4838,4.0091,0;1.7334,-1.9976,0;3.4697,-1.9987,0;2.5978,-1.4947,0;1.7301,-2.9983,0;.8674,-.4976,0;1.7348,1.0051,0;3.8093,-.4049,0;5.0035,6.8819,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;5.0006,4.8819,0;6.002,5.8804,0;4.002,5.8833,0;4.2183,-1.3252,0;2.8076,-.5097,0;5.002,5.8819,0;.863,-3.4966,0;1.3068,4.2564,0;1.3079,2.757,0;2.6103,5.0077,0;3.9078,-3.2546,0;2.5991,-4.0016,0;-.4327,-.2506,0;3.9083,2.752,0;-.4337,1.2538,0;4.285,-.2507,0;3.7057,.0842,0;4.5035,6.8826,0;5.5035,6.8812,0;5.0042,7.3819,0;.4344,-1.7476,0;3.0346,1.2513,0;5.4332,4.6313,0;

Duplicates DB07254

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07254.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07254.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07254.sdf

Formula	C₁₈H₁₆ClN₅O₄S
MW	433.87
InChIKey	KQGTYXRWSIBDOZ-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	5.0172
PSA	122.85
MR	110.462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.31879
PM7_Total_Energy_ev	-4980.73369
PM7_Electronic_Energy_ev	-42525.66675
PM7_Dipole_Debye	4.60485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.61
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	360.86
PM7_COSMO_Volue_cubic_ang	462.84
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	8.61
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	2.65288155922039
OPENEYE_Name	~{N}-[3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILES	c1cc(cc(c1)NS(=O)(=O)C)Nc2nccc(n2)Nc3c4c(ccc3Cl)OCO4
Canonical_SMILES	Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)NS(=O)(=O)C)OCO2
InChI	1/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)/f/h21-22H
InChI_3D	1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)
AuxInfo	1/1/N:18,1,2,3,5,4,6,8,7,17,9,10,14,12,15,11,13,16,29,19,22,21,20,23,24,25,26,27,28/E:(25,26)/F:m/E:m/CRV:29.6/rA:45nCCCCCCCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2d7;d3s7;;s4;s11d12;s5d11;s6;;;;s8d16;d15s16;s11s15;s9s16;s10;;;s12s17;s13s17;s18s23d24d25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s21;s22;s23;/rC:1.7398,4.0064,0;1.7413,3.0064,0;2.6111,4.5077,0;3.475,-3.0044,0;2.6008,-3.5017,0;;3.4764,3.0039,0;0,1.0051,0;2.6052,2.5026,0;3.4838,4.0091,0;1.7334,-1.9976,0;3.4697,-1.9987,0;2.5978,-1.4947,0;1.7301,-2.9983,0;.8674,-.4976,0;1.7348,1.0051,0;3.8093,-.4049,0;5.0035,6.8819,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;5.0006,4.8819,0;6.002,5.8804,0;4.002,5.8833,0;4.2183,-1.3252,0;2.8076,-.5097,0;5.002,5.8819,0;.863,-3.4966,0;1.3068,4.2564,0;1.3079,2.757,0;2.6103,5.0077,0;3.9078,-3.2546,0;2.5991,-4.0016,0;-.4327,-.2506,0;3.9083,2.752,0;-.4337,1.2538,0;4.285,-.2507,0;3.7057,.0842,0;4.5035,6.8826,0;5.5035,6.8812,0;5.0042,7.3819,0;.4344,-1.7476,0;3.0346,1.2513,0;5.4332,4.6313,0;
Duplicates	DB07254
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07254.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07254.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07254.sdf