CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13040_p0 (10801)

Formula C₂₃H₂₅ClFN₇O

MW 469.95

InChIKey SQSZANZGUXWJEA-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.0392

PSA 83.37

MR 129.005

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.06204

PM7_Total_Energy_ev -5490.37317

PM7_Electronic_Energy_ev -49043.92811

PM7_Dipole_Debye 4.92715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.401

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 456.44

PM7_COSMO_Volue_cubic_ang 543.4

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.401

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.4455

PM7_Electronigativity_ev 4.4455

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.4981001453672103

OPENEYE_Name 3-[(4-chloro-2-fluoro-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholinomethyl)imidazo[1,2-b]pyridazin-6-amine

SMILES c1cc(cc(c1Cc2c(nc3n2nc(cc3CN4CCOCC4)Nc5cc([nH]n5)C)C)F)Cl

Canonical_SMILES Clc1ccc(c(c1)F)Cc1c(C)nc2n1nc(Nc1n[nH]c(c1)C)cc2CN1CCOCC1

InChI 1/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)/f/h27-28H

InChI_3D 1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)

AuxInfo 1/1/N:21,20,1,2,16,17,18,19,4,22,13,3,23,9,8,5,14,7,6,10,11,15,12,33,32,24,30,27,25,26,29,28,31/E:(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;;d4;d8;s4;;;s12d13;s13;;;s16;s17;s8;s9;s5s10;s14;s8d12;d11;d15;s9s25;s10s12s26;s16s17s23;s11s15;s18s19;s6;s7;s1;s2;s3;s4;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s30;/rC:4.2905,-3.4257,0;4.6011,-4.3817,0;2.951,-4.9178,0;-.0524,-3.0912,0;3.3117,-3.2205,0;2.6404,-3.9617,0;3.9329,-5.1326,0;3.2858,-.5036,0;-.3601,-4.0442,0;2.6938,-1.3184,0;-.8639,-2.507,0;1.736,0,0;;.868,.5079,0;0,-1.0058,0;.0005,3.0054,0;1.7355,3.0054,0;.0005,4.0106,0;1.7355,4.0106,0;4.2858,-.5035,0;.2301,-4.8514,0;3.0028,-2.2695,0;.868,1.5079,0;2.6938,.311,0;-1.6742,-3.0937,0;.868,-1.5037,0;-1.3617,-4.0484,0;1.736,-1.0071,0;.868,2.5079,0;-.8653,-1.507,0;.868,4.5183,0;1.6626,-3.7524,0;4.2419,-6.0836,0;4.6246,-3.0536,0;5.0905,-4.4842,0;2.6153,-5.2883,0;.4227,-2.9352,0;-.4337,.2487,0;-.1696,2.5352,0;-.492,3.0917,0;2.228,3.0917,0;1.9056,2.5352,0;-.4917,3.9228,0;-.1724,4.4798,0;1.9084,4.4798,0;2.2277,3.9228,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;-.1735,-5.1466,0;.6337,-4.5563,0;.5252,-5.2551,0;2.5272,-2.424,0;3.4783,-2.115,0;.368,1.5079,0;1.368,1.5079,0;-1.6543,-4.4539,0;-1.2987,-1.2576,0;

Duplicates DB13040_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13040_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13040_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13040_p0.sdf

Formula	C₂₃H₂₅ClFN₇O
MW	469.95
InChIKey	SQSZANZGUXWJEA-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.0392
PSA	83.37
MR	129.005
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.06204
PM7_Total_Energy_ev	-5490.37317
PM7_Electronic_Energy_ev	-49043.92811
PM7_Dipole_Debye	4.92715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.401
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	456.44
PM7_COSMO_Volue_cubic_ang	543.4
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.401
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.4455
PM7_Electronigativity_ev	4.4455
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.4981001453672103
OPENEYE_Name	3-[(4-chloro-2-fluoro-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholinomethyl)imidazo[1,2-b]pyridazin-6-amine
SMILES	c1cc(cc(c1Cc2c(nc3n2nc(cc3CN4CCOCC4)Nc5cc([nH]n5)C)C)F)Cl
Canonical_SMILES	Clc1ccc(c(c1)F)Cc1c(C)nc2n1nc(Nc1n[nH]c(c1)C)cc2CN1CCOCC1
InChI	1/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)/f/h27-28H
InChI_3D	1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)
AuxInfo	1/1/N:21,20,1,2,16,17,18,19,4,22,13,3,23,9,8,5,14,7,6,10,11,15,12,33,32,24,30,27,25,26,29,28,31/E:(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;;d4;d8;s4;;;s12d13;s13;;;s16;s17;s8;s9;s5s10;s14;s8d12;d11;d15;s9s25;s10s12s26;s16s17s23;s11s15;s18s19;s6;s7;s1;s2;s3;s4;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s30;/rC:4.2905,-3.4257,0;4.6011,-4.3817,0;2.951,-4.9178,0;-.0524,-3.0912,0;3.3117,-3.2205,0;2.6404,-3.9617,0;3.9329,-5.1326,0;3.2858,-.5036,0;-.3601,-4.0442,0;2.6938,-1.3184,0;-.8639,-2.507,0;1.736,0,0;;.868,.5079,0;0,-1.0058,0;.0005,3.0054,0;1.7355,3.0054,0;.0005,4.0106,0;1.7355,4.0106,0;4.2858,-.5035,0;.2301,-4.8514,0;3.0028,-2.2695,0;.868,1.5079,0;2.6938,.311,0;-1.6742,-3.0937,0;.868,-1.5037,0;-1.3617,-4.0484,0;1.736,-1.0071,0;.868,2.5079,0;-.8653,-1.507,0;.868,4.5183,0;1.6626,-3.7524,0;4.2419,-6.0836,0;4.6246,-3.0536,0;5.0905,-4.4842,0;2.6153,-5.2883,0;.4227,-2.9352,0;-.4337,.2487,0;-.1696,2.5352,0;-.492,3.0917,0;2.228,3.0917,0;1.9056,2.5352,0;-.4917,3.9228,0;-.1724,4.4798,0;1.9084,4.4798,0;2.2277,3.9228,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;-.1735,-5.1466,0;.6337,-4.5563,0;.5252,-5.2551,0;2.5272,-2.424,0;3.4783,-2.115,0;.368,1.5079,0;1.368,1.5079,0;-1.6543,-4.4539,0;-1.2987,-1.2576,0;
Duplicates	DB13040_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13040_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13040_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13040_p0.sdf