CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08460_t1 (8068)

Formula C₂₀H₁₃Cl₂N₅O₂

MW 426.26

InChIKey KXDIHAQCVNNLIB-MSHHZIMBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 5.67108

PSA 109.84

MR 110.523

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.07505

PM7_Total_Energy_ev -4684.00622

PM7_Electronic_Energy_ev -35432.77435

PM7_Dipole_Debye 1.31378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -1.481

PM7_COSMO_Area_square_ang 415.64

PM7_COSMO_Volue_cubic_ang 458.11

PM7_Electron_Affinity_ev 1.481

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -5.2105

PM7_Electronigativity_ev 5.2105

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 3.6398056374849177

OPENEYE_Name 3-[5-[(6-amino-2~{H}-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chloro-phenoxy]-5-chloro-benzonitrile

SMILES C(#N)c1cc(cc(c1)Cl)Oc2cc(ccc2Cl)OCc3c4ccc(nc4n[nH]3)N

Canonical_SMILES N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1[nH]nc2c1ccc(n2)N

InChI 1/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)/f/h26H,24H2

InChI_3D 1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)

AuxInfo 1/1/N:3,2,4,5,7,6,9,8,1,20,10,16,12,13,11,15,17,14,19,18,29,28,21,25,23,22,24,27,26/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHH/rB:;;d3;d2;;;;;s1d6s7;s2;s3d8;s6d9;s8;s4d14;d7s9;d11;s11;s5;s17;t1;s17;s18d19;d18s22;s19;s13s14;s12s20;s15;s16;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s22;s25;s25;/rC:4.6569,8.4786,0;.868,.5079,0;4.957,1.6758,0;5.9403,1.8848,0;;5.0159,6.7834,0;3.3649,7.3171,0;4.5964,3.3729,0;3.7281,5.6205,0;4.3479,7.5275,0;1.736,0,0;4.2901,2.421,0;4.7111,5.8309,0;5.5796,3.5819,0;6.2565,2.8389,0;3.0501,6.3625,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;3.0028,1.262,0;4.9659,9.4296,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;5.8858,4.5339,0;3.3119,2.2131,0;7.2347,3.0468,0;2.0722,6.1532,0;.868,1.0079,0;4.8018,1.2005,0;6.2737,1.5122,0;-.4337,.2487,0;5.5049,6.888,0;3.0309,7.6891,0;4.2613,3.744,0;3.5757,5.1443,0;2.5273,1.4166,0;3.4784,1.1075,0;3.7858,-.5036,0;-.8646,-2.007,0;-1.2987,-1.2576,0;

Duplicates DB08460_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08460_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08460_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08460_t1.sdf

Formula	C₂₀H₁₃Cl₂N₅O₂
MW	426.26
InChIKey	KXDIHAQCVNNLIB-MSHHZIMBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	5.67108
PSA	109.84
MR	110.523
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.07505
PM7_Total_Energy_ev	-4684.00622
PM7_Electronic_Energy_ev	-35432.77435
PM7_Dipole_Debye	1.31378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-1.481
PM7_COSMO_Area_square_ang	415.64
PM7_COSMO_Volue_cubic_ang	458.11
PM7_Electron_Affinity_ev	1.481
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-5.2105
PM7_Electronigativity_ev	5.2105
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	3.6398056374849177
OPENEYE_Name	3-[5-[(6-amino-2~{H}-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chloro-phenoxy]-5-chloro-benzonitrile
SMILES	C(#N)c1cc(cc(c1)Cl)Oc2cc(ccc2Cl)OCc3c4ccc(nc4n[nH]3)N
Canonical_SMILES	N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1[nH]nc2c1ccc(n2)N
InChI	1/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)/f/h26H,24H2
InChI_3D	1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
AuxInfo	1/1/N:3,2,4,5,7,6,9,8,1,20,10,16,12,13,11,15,17,14,19,18,29,28,21,25,23,22,24,27,26/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHH/rB:;;d3;d2;;;;;s1d6s7;s2;s3d8;s6d9;s8;s4d14;d7s9;d11;s11;s5;s17;t1;s17;s18d19;d18s22;s19;s13s14;s12s20;s15;s16;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s22;s25;s25;/rC:4.6569,8.4786,0;.868,.5079,0;4.957,1.6758,0;5.9403,1.8848,0;;5.0159,6.7834,0;3.3649,7.3171,0;4.5964,3.3729,0;3.7281,5.6205,0;4.3479,7.5275,0;1.736,0,0;4.2901,2.421,0;4.7111,5.8309,0;5.5796,3.5819,0;6.2565,2.8389,0;3.0501,6.3625,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;3.0028,1.262,0;4.9659,9.4296,0;3.2858,-.5036,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;5.8858,4.5339,0;3.3119,2.2131,0;7.2347,3.0468,0;2.0722,6.1532,0;.868,1.0079,0;4.8018,1.2005,0;6.2737,1.5122,0;-.4337,.2487,0;5.5049,6.888,0;3.0309,7.6891,0;4.2613,3.744,0;3.5757,5.1443,0;2.5273,1.4166,0;3.4784,1.1075,0;3.7858,-.5036,0;-.8646,-2.007,0;-1.2987,-1.2576,0;
Duplicates	DB08460_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08460_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08460_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08460_t1.sdf