CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12963 (10730)

Formula C₂₂H₂₂ClN₇O₂

MW 451.91

InChIKey ZIMLRKWQDLVPEK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.8351

PSA 92.17

MR 128.662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.71022

PM7_Total_Energy_ev -5156.92467

PM7_Electronic_Energy_ev -44040.90892

PM7_Dipole_Debye 4.36624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 442.11

PM7_COSMO_Volue_cubic_ang 512.24

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 2.9417080610021786

OPENEYE_Name 1-[4-(4-chloro-3-methoxy-phenyl)piperazin-1-yl]-2-[3-(1~{H}-imidazol-2-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone

SMILES c1cc2c(nn(c2nc1)CC(=O)N3CCN(CC3)c4ccc(c(c4)OC)Cl)c5ncc[nH]5

Canonical_SMILES COc1cc(ccc1Cl)N1CCN(CC1)C(=O)Cn1nc(c2c1nccc2)c1ncc[nH]1

InChI 1/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)

AuxInfo 1/1/N:21,1,2,3,4,6,7,8,17,18,19,20,5,22,10,9,12,11,16,13,15,14,32,24,26,23,25,28,29,27,30,31/E:(7,8)(9,10)(11,12)(24,25)/F:21,1,2,3,4,6,8,7,17,18,19,20,5,22,10,9,12,11,16,13,15,14,32,26,24,23,25,28,29,27,30,31/E:(9,10)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;d7;s2;s3d5;s5;s4d11;s9;d9;s13;;;;s17;s18;;s16;d6s14;s7d15;d13;s8s15;s14s22s25;s10s17s18;s16s19s20;d16;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s26;/rC:;.868,.5079,0;7.9013,-3.3094,0;8.8845,-3.5185,0;7.5405,-5.0065,0;0,-1.0058,0;3.0025,2.8839,0;3.9531,2.5736,0;1.736,0,0;7.2343,-4.0545,0;8.5237,-5.2155,0;9.2007,-4.4726,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;3.3117,-3.2205,0;5.589,-4.5915,0;5.9498,-2.8946,0;4.6059,-4.3825,0;4.9667,-2.6856,0;9.8074,-6.3784,0;3.0028,-2.2695,0;.868,-1.5037,0;2.4149,2.073,0;3.2858,-.5036,0;3.9579,1.5733,0;2.6938,-1.3184,0;6.2561,-3.8465,0;4.2899,-3.4285,0;2.6426,-3.9637,0;8.8299,-6.1675,0;10.1789,-4.6805,0;-.4337,.2487,0;.868,1.0079,0;7.7461,-2.8341,0;9.218,-3.1459,0;7.2054,-5.3776,0;-.4327,-1.2564,0;2.848,3.3594,0;4.3571,2.8681,0;6.0135,-4.8557,0;5.4021,-5.0553,0;5.9677,-2.3949,0;6.4451,-2.826,0;4.5894,-4.8822,0;4.111,-4.4539,0;4.5437,-2.419,0;5.1549,-2.2224,0;9.9128,-5.8896,0;9.702,-6.8671,0;10.2962,-6.4838,0;2.5272,-2.424,0;3.4783,-2.115,0;4.3632,1.2806,0;

Duplicates DB12963

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12963.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12963.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12963.sdf

Formula	C₂₂H₂₂ClN₇O₂
MW	451.91
InChIKey	ZIMLRKWQDLVPEK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.8351
PSA	92.17
MR	128.662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.71022
PM7_Total_Energy_ev	-5156.92467
PM7_Electronic_Energy_ev	-44040.90892
PM7_Dipole_Debye	4.36624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	442.11
PM7_COSMO_Volue_cubic_ang	512.24
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	2.9417080610021786
OPENEYE_Name	1-[4-(4-chloro-3-methoxy-phenyl)piperazin-1-yl]-2-[3-(1~{H}-imidazol-2-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone
SMILES	c1cc2c(nn(c2nc1)CC(=O)N3CCN(CC3)c4ccc(c(c4)OC)Cl)c5ncc[nH]5
Canonical_SMILES	COc1cc(ccc1Cl)N1CCN(CC1)C(=O)Cn1nc(c2c1nccc2)c1ncc[nH]1
InChI	1/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)
AuxInfo	1/1/N:21,1,2,3,4,6,7,8,17,18,19,20,5,22,10,9,12,11,16,13,15,14,32,24,26,23,25,28,29,27,30,31/E:(7,8)(9,10)(11,12)(24,25)/F:21,1,2,3,4,6,8,7,17,18,19,20,5,22,10,9,12,11,16,13,15,14,32,26,24,23,25,28,29,27,30,31/E:(9,10)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;d7;s2;s3d5;s5;s4d11;s9;d9;s13;;;;s17;s18;;s16;d6s14;s7d15;d13;s8s15;s14s22s25;s10s17s18;s16s19s20;d16;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s26;/rC:;.868,.5079,0;7.9013,-3.3094,0;8.8845,-3.5185,0;7.5405,-5.0065,0;0,-1.0058,0;3.0025,2.8839,0;3.9531,2.5736,0;1.736,0,0;7.2343,-4.0545,0;8.5237,-5.2155,0;9.2007,-4.4726,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;3.3117,-3.2205,0;5.589,-4.5915,0;5.9498,-2.8946,0;4.6059,-4.3825,0;4.9667,-2.6856,0;9.8074,-6.3784,0;3.0028,-2.2695,0;.868,-1.5037,0;2.4149,2.073,0;3.2858,-.5036,0;3.9579,1.5733,0;2.6938,-1.3184,0;6.2561,-3.8465,0;4.2899,-3.4285,0;2.6426,-3.9637,0;8.8299,-6.1675,0;10.1789,-4.6805,0;-.4337,.2487,0;.868,1.0079,0;7.7461,-2.8341,0;9.218,-3.1459,0;7.2054,-5.3776,0;-.4327,-1.2564,0;2.848,3.3594,0;4.3571,2.8681,0;6.0135,-4.8557,0;5.4021,-5.0553,0;5.9677,-2.3949,0;6.4451,-2.826,0;4.5894,-4.8822,0;4.111,-4.4539,0;4.5437,-2.419,0;5.1549,-2.2224,0;9.9128,-5.8896,0;9.702,-6.8671,0;10.2962,-6.4838,0;2.5272,-2.424,0;3.4783,-2.115,0;4.3632,1.2806,0;
Duplicates	DB12963
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12963.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12963.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12963.sdf