CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16106 (12831)

Formula C₂₀H₂₃ClN₆O₂

MW 414.89

InChIKey BVAHPPKGOOJSPU-NKDUXHERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 5.1361

PSA 93.1

MR 114.043

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.89103

PM7_Total_Energy_ev -4738.88028

PM7_Electronic_Energy_ev -39360.73328

PM7_Dipole_Debye 2.5916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.54

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 428.9

PM7_COSMO_Volue_cubic_ang 483.77

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 8.54

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -4.742

PM7_Electronigativity_ev 4.742

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 2.9603164823591364

OPENEYE_Name 2-[[5-chloro-2-[(2-isopropyl-5-methyl-pyrazol-3-yl)amino]-4-pyridyl]amino]-~{N}-methoxy-benzamide

SMILES c1ccc(c(c1)C(=O)NOC)Nc2cc(ncc2Cl)Nc3cc(nn3C(C)C)C

Canonical_SMILES CONC(=O)c1ccccc1Nc1cc(ncc1Cl)Nc1cc(nn1C(C)C)C

InChI 1/C20H23ClN6O2/c1-12(2)27-19(9-13(3)25-27)24-18-10-17(15(21)11-22-18)23-16-8-6-5-7-14(16)20(28)26-29-4/h5-12H,1-4H3,(H,26,28)(H2,22,23,24)/f/h23-24,26H

InChI_3D 1S/C20H23ClN6O2/c1-12(2)27-19(9-13(3)25-27)24-18-10-17(15(21)11-22-18)23-16-8-6-5-7-14(16)20(28)26-29-4/h5-12H,1-4H3,(H,26,28)(H2,22,23,24)

AuxInfo 1/1/N:17,18,16,19,1,2,3,4,6,5,7,20,12,8,11,9,10,13,14,15,29,21,24,25,22,26,23,27,28/E:(1,2)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5;d7s10;s6;s5;d6;s8;s12;;;;s17s18;s7d13;d12;s14s20s22;s9s10;s13s14;s15;d15;s19s26;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s25;s26;/rC:2.6071,-3.2552,0;2.61,-2.2552,0;1.7425,-3.7577,0;1.7395,-1.7526,0;-.8675,.4975,0;-3.3485,.1242,0;.8675,1.5027,0;.872,-3.2551,0;.866,-2.25,0;;.8675,.4975,0;-4.3263,-.0852,0;-.8675,1.5027,0;-3.248,1.1207,0;.0074,-3.7577,0;-4.7288,-1.0006,0;-3.3967,2.7146,0;-5.3518,2.2934,0;-1.7217,-4.7628,0;-4.3742,2.504,0;0,2.0104,0;-4.833,.7774,0;-4.1636,1.5265,0;0,-1.75,0;-1.735,2.0001,0;.0104,-4.7577,0;-.8601,-3.2602,0;-.8542,-5.2602,0;1.7328,-.0038,0;3.0401,-3.5052,0;3.0434,-2.0058,0;1.7432,-4.2577,0;1.7409,-1.2526,0;-1.3001,.2469,0;-2.976,-.2093,0;1.3012,1.7514,0;-4.2711,-1.2018,0;-5.1865,-.7993,0;-4.9301,-1.4583,0;-3.502,3.2034,0;-3.2914,2.2258,0;-2.9079,2.8199,0;-5.2465,1.8046,0;-5.4571,2.7822,0;-5.8406,2.1881,0;-1.473,-4.329,0;-1.9704,-5.1965,0;-2.1554,-4.5141,0;-4.4796,2.9928,0;-.433,-2,0;-1.7365,2.5001,0;.4441,-5.0064,0;

Duplicates DB16106

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16106.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16106.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16106.sdf

Formula	C₂₀H₂₃ClN₆O₂
MW	414.89
InChIKey	BVAHPPKGOOJSPU-NKDUXHERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	5.1361
PSA	93.1
MR	114.043
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.89103
PM7_Total_Energy_ev	-4738.88028
PM7_Electronic_Energy_ev	-39360.73328
PM7_Dipole_Debye	2.5916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.54
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	428.9
PM7_COSMO_Volue_cubic_ang	483.77
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	8.54
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-4.742
PM7_Electronigativity_ev	4.742
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	2.9603164823591364
OPENEYE_Name	2-[[5-chloro-2-[(2-isopropyl-5-methyl-pyrazol-3-yl)amino]-4-pyridyl]amino]-~{N}-methoxy-benzamide
SMILES	c1ccc(c(c1)C(=O)NOC)Nc2cc(ncc2Cl)Nc3cc(nn3C(C)C)C
Canonical_SMILES	CONC(=O)c1ccccc1Nc1cc(ncc1Cl)Nc1cc(nn1C(C)C)C
InChI	1/C20H23ClN6O2/c1-12(2)27-19(9-13(3)25-27)24-18-10-17(15(21)11-22-18)23-16-8-6-5-7-14(16)20(28)26-29-4/h5-12H,1-4H3,(H,26,28)(H2,22,23,24)/f/h23-24,26H
InChI_3D	1S/C20H23ClN6O2/c1-12(2)27-19(9-13(3)25-27)24-18-10-17(15(21)11-22-18)23-16-8-6-5-7-14(16)20(28)26-29-4/h5-12H,1-4H3,(H,26,28)(H2,22,23,24)
AuxInfo	1/1/N:17,18,16,19,1,2,3,4,6,5,7,20,12,8,11,9,10,13,14,15,29,21,24,25,22,26,23,27,28/E:(1,2)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d4s8;d5;d7s10;s6;s5;d6;s8;s12;;;;s17s18;s7d13;d12;s14s20s22;s9s10;s13s14;s15;d15;s19s26;s11;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s24;s25;s26;/rC:2.6071,-3.2552,0;2.61,-2.2552,0;1.7425,-3.7577,0;1.7395,-1.7526,0;-.8675,.4975,0;-3.3485,.1242,0;.8675,1.5027,0;.872,-3.2551,0;.866,-2.25,0;;.8675,.4975,0;-4.3263,-.0852,0;-.8675,1.5027,0;-3.248,1.1207,0;.0074,-3.7577,0;-4.7288,-1.0006,0;-3.3967,2.7146,0;-5.3518,2.2934,0;-1.7217,-4.7628,0;-4.3742,2.504,0;0,2.0104,0;-4.833,.7774,0;-4.1636,1.5265,0;0,-1.75,0;-1.735,2.0001,0;.0104,-4.7577,0;-.8601,-3.2602,0;-.8542,-5.2602,0;1.7328,-.0038,0;3.0401,-3.5052,0;3.0434,-2.0058,0;1.7432,-4.2577,0;1.7409,-1.2526,0;-1.3001,.2469,0;-2.976,-.2093,0;1.3012,1.7514,0;-4.2711,-1.2018,0;-5.1865,-.7993,0;-4.9301,-1.4583,0;-3.502,3.2034,0;-3.2914,2.2258,0;-2.9079,2.8199,0;-5.2465,1.8046,0;-5.4571,2.7822,0;-5.8406,2.1881,0;-1.473,-4.329,0;-1.9704,-5.1965,0;-2.1554,-4.5141,0;-4.4796,2.9928,0;-.433,-2,0;-1.7365,2.5001,0;.4441,-5.0064,0;
Duplicates	DB16106
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16106.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16106.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16106.sdf