CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192020 (2534375)

Formula C₁₆H₁₇Cl₂N₇O

MW 394.26

InChIKey KYDXPAUYMQCRDB-DEQWKVSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.479

PSA 96.76

MR 102.708

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.81009

PM7_Total_Energy_ev -4325.26484

PM7_Electronic_Energy_ev -32406.38375

PM7_Dipole_Debye 6.54661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 395.37

PM7_COSMO_Volue_cubic_ang 430.22

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -5.0185

PM7_Electronigativity_ev 5.0185

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 3.1989511304458276

OPENEYE_Name 1-(2,6-dichloro-4-pyridyl)-3-[(4-isopropyl-1-methyl-pyrazolo[5,4-b]pyridin-6-yl)amino]urea

SMILES c1c(c2cnn(c2nc1NNC(=O)Nc3cc(nc(c3)Cl)Cl)C)C(C)C

Canonical_SMILES O=C(Nc1cc(Cl)nc(c1)Cl)NNc1cc(C(C)C)c2c(n1)n(C)nc2

InChI 1/C16H17Cl2N7O/c1-8(2)10-6-14(22-15-11(10)7-19-25(15)3)23-24-16(26)20-9-4-12(17)21-13(18)5-9/h4-8H,1-3H3,(H,22,23)(H2,20,21,24,26)/f/h20,23-24H

InChI_3D 1S/C16H17Cl2N7O/c1-8(2)10-6-14(22-15-11(10)7-19-25(15)3)23-24-16(26)20-9-4-12(17)21-13(18)5-9/h4-8H,1-3H3,(H,22,23)(H2,20,21,24,26)

AuxInfo 1/1/N:13,14,15,2,3,1,4,16,7,6,5,10,11,9,8,12,25,26,17,21,19,18,22,23,20,24/E:(1,2)(4,5)(12,13)(17,18)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHH/rB:;;;s4;d1s5;d2s3;d5;s1;s2;d3;;;;;s6s13s14;d4;s8d9;d10s11;s8s15s17;s7s12;s9;s12s22;d12;s10;s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s21;s22;s23;/rC:;-4.3251,-2.5119,0;-5.1947,-1.0106,0;2.6938,.311,0;1.736,0,0;.868,.5079,0;-4.3294,-1.5119,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;-2.5974,-1.5094,0;-.132,2.2579,0;1.868,2.2579,0;3.0028,-2.2695,0;.868,2.2579,0;3.2858,-.5036,0;.868,-1.5037,0;-6.0691,-2.5195,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;-5.1906,-4.0157,0;-6.9298,-1.013,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;2.8483,.7865,0;-.132,1.7579,0;-.132,2.7579,0;-.632,2.2579,0;1.868,2.7579,0;1.868,1.7579,0;2.368,2.2579,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;.868,2.7579,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7328,-.5082,0;

Duplicates CHEMBL5192020

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192020.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192020.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192020.sdf

Formula	C₁₆H₁₇Cl₂N₇O
MW	394.26
InChIKey	KYDXPAUYMQCRDB-DEQWKVSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.479
PSA	96.76
MR	102.708
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.81009
PM7_Total_Energy_ev	-4325.26484
PM7_Electronic_Energy_ev	-32406.38375
PM7_Dipole_Debye	6.54661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	395.37
PM7_COSMO_Volue_cubic_ang	430.22
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-5.0185
PM7_Electronigativity_ev	5.0185
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	3.1989511304458276
OPENEYE_Name	1-(2,6-dichloro-4-pyridyl)-3-[(4-isopropyl-1-methyl-pyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILES	c1c(c2cnn(c2nc1NNC(=O)Nc3cc(nc(c3)Cl)Cl)C)C(C)C
Canonical_SMILES	O=C(Nc1cc(Cl)nc(c1)Cl)NNc1cc(C(C)C)c2c(n1)n(C)nc2
InChI	1/C16H17Cl2N7O/c1-8(2)10-6-14(22-15-11(10)7-19-25(15)3)23-24-16(26)20-9-4-12(17)21-13(18)5-9/h4-8H,1-3H3,(H,22,23)(H2,20,21,24,26)/f/h20,23-24H
InChI_3D	1S/C16H17Cl2N7O/c1-8(2)10-6-14(22-15-11(10)7-19-25(15)3)23-24-16(26)20-9-4-12(17)21-13(18)5-9/h4-8H,1-3H3,(H,22,23)(H2,20,21,24,26)
AuxInfo	1/1/N:13,14,15,2,3,1,4,16,7,6,5,10,11,9,8,12,25,26,17,21,19,18,22,23,20,24/E:(1,2)(4,5)(12,13)(17,18)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHH/rB:;;;s4;d1s5;d2s3;d5;s1;s2;d3;;;;;s6s13s14;d4;s8d9;d10s11;s8s15s17;s7s12;s9;s12s22;d12;s10;s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s21;s22;s23;/rC:;-4.3251,-2.5119,0;-5.1947,-1.0106,0;2.6938,.311,0;1.736,0,0;.868,.5079,0;-4.3294,-1.5119,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;-2.5974,-1.5094,0;-.132,2.2579,0;1.868,2.2579,0;3.0028,-2.2695,0;.868,2.2579,0;3.2858,-.5036,0;.868,-1.5037,0;-6.0691,-2.5195,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;-5.1906,-4.0157,0;-6.9298,-1.013,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;2.8483,.7865,0;-.132,1.7579,0;-.132,2.7579,0;-.632,2.2579,0;1.868,2.7579,0;1.868,1.7579,0;2.368,2.2579,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;.868,2.7579,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7328,-.5082,0;
Duplicates	CHEMBL5192020
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192020.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192020.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192020.sdf