CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111838_p0 (12927)

Formula C₂₃H₃₀Cl₂N₄O

MW 449.42

InChIKey CILZIIZRDVNCPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.54

logP 6.2836

PSA 43.18

MR 128.153

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.28219

PM7_Total_Energy_ev -4802.47044

PM7_Electronic_Energy_ev -42922.2238

PM7_Dipole_Debye 7.43274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 475.06

PM7_COSMO_Volue_cubic_ang 545.07

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 2.7288263995891113

OPENEYE_Name 3-(2,4-dichlorophenyl)-~{N}-hexyl-~{N}-(2-methoxyethyl)-1,5-dimethyl-pyrazolo[4,5-b]pyridin-7-amine

SMILES c1cc(cc(c1c2c3c(c(cc(n3)C)N(CCCCCC)CCOC)n(n2)C)Cl)Cl

Canonical_SMILES CCCCCCN(c1cc(C)nc2c1n(C)nc2c1ccc(cc1Cl)Cl)CCOC

InChI 1/C23H30Cl2N4O/c1-5-6-7-8-11-29(12-13-30-4)20-14-16(2)26-22-21(27-28(3)23(20)22)18-10-9-17(24)15-19(18)25/h9-10,14-15H,5-8,11-13H2,1-4H3

InChI_3D 1S/C23H30Cl2N4O/c1-5-6-7-8-11-29(12-13-30-4)20-14-16(2)26-22-21(27-28(3)23(20)22)18-10-9-17(24)15-19(18)25/h9-10,14-15H,5-8,11-13H2,1-4H3

AuxInfo 1/0/N:14,13,15,16,17,18,19,20,2,1,21,22,23,3,4,12,9,5,10,8,11,6,7,29,30,24,25,26,27,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;s17;s18;s19;s20;;s22;s6d12;d11;s7s15s25;s8s21s22;s16s23;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.3279,-3.0145,0;2.6369,-3.9656,0;;4.2886,-3.4343,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.6138,-4.1793,0;3.9866,-2.4756,0;2.6938,-1.3184,0;0,-1.0058,0;-.8653,-1.507,0;-.766,7.088,0;3.0028,1.262,0;-2.5961,4.2579,0;-.266,6.222,0;.234,5.356,0;.734,4.49,0;1.234,3.6239,0;1.734,2.7579,0;.002,2.7579,0;-.8641,3.2579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;-1.7301,3.7579,0;3.9186,-5.1317,0;4.6579,-1.7345,0;1.839,-2.9097,0;2.3012,-4.3361,0;-.4337,.2487,0;4.7771,-3.5411,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;-.333,7.338,0;-1.199,6.838,0;-1.016,7.521,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;-.699,5.972,0;.167,6.472,0;-.199,5.106,0;.667,5.606,0;.301,4.24,0;1.167,4.74,0;.801,3.3739,0;1.667,3.8739,0;2.167,3.0079,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;-.6141,3.6909,0;-1.1141,2.8249,0;

Duplicates CHEMBL111838_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111838_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111838_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111838_p0.sdf

Formula	C₂₃H₃₀Cl₂N₄O
MW	449.42
InChIKey	CILZIIZRDVNCPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.54
logP	6.2836
PSA	43.18
MR	128.153
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.28219
PM7_Total_Energy_ev	-4802.47044
PM7_Electronic_Energy_ev	-42922.2238
PM7_Dipole_Debye	7.43274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	475.06
PM7_COSMO_Volue_cubic_ang	545.07
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	2.7288263995891113
OPENEYE_Name	3-(2,4-dichlorophenyl)-~{N}-hexyl-~{N}-(2-methoxyethyl)-1,5-dimethyl-pyrazolo[4,5-b]pyridin-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc(n3)C)N(CCCCCC)CCOC)n(n2)C)Cl)Cl
Canonical_SMILES	CCCCCCN(c1cc(C)nc2c1n(C)nc2c1ccc(cc1Cl)Cl)CCOC
InChI	1/C23H30Cl2N4O/c1-5-6-7-8-11-29(12-13-30-4)20-14-16(2)26-22-21(27-28(3)23(20)22)18-10-9-17(24)15-19(18)25/h9-10,14-15H,5-8,11-13H2,1-4H3
InChI_3D	1S/C23H30Cl2N4O/c1-5-6-7-8-11-29(12-13-30-4)20-14-16(2)26-22-21(27-28(3)23(20)22)18-10-9-17(24)15-19(18)25/h9-10,14-15H,5-8,11-13H2,1-4H3
AuxInfo	1/0/N:14,13,15,16,17,18,19,20,2,1,21,22,23,3,4,12,9,5,10,8,11,6,7,29,30,24,25,26,27,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;s17;s18;s19;s20;;s22;s6d12;d11;s7s15s25;s8s21s22;s16s23;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.3279,-3.0145,0;2.6369,-3.9656,0;;4.2886,-3.4343,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.6138,-4.1793,0;3.9866,-2.4756,0;2.6938,-1.3184,0;0,-1.0058,0;-.8653,-1.507,0;-.766,7.088,0;3.0028,1.262,0;-2.5961,4.2579,0;-.266,6.222,0;.234,5.356,0;.734,4.49,0;1.234,3.6239,0;1.734,2.7579,0;.002,2.7579,0;-.8641,3.2579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;-1.7301,3.7579,0;3.9186,-5.1317,0;4.6579,-1.7345,0;1.839,-2.9097,0;2.3012,-4.3361,0;-.4337,.2487,0;4.7771,-3.5411,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;-.333,7.338,0;-1.199,6.838,0;-1.016,7.521,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;-.699,5.972,0;.167,6.472,0;-.199,5.106,0;.667,5.606,0;.301,4.24,0;1.167,4.74,0;.801,3.3739,0;1.667,3.8739,0;2.167,3.0079,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;-.6141,3.6909,0;-1.1141,2.8249,0;
Duplicates	CHEMBL111838_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111838_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111838_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111838_p0.sdf