CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198958_s0 (2541912)

Formula C₂₂H₁₉ClN₆O₃

MW 450.88

InChIKey KQQOHSYPYOXHAG-BWSYLTBHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 5.4837

PSA 149.07

MR 121.239

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.66679

PM7_Total_Energy_ev -5225.38489

PM7_Electronic_Energy_ev -40492.09595

PM7_Dipole_Debye 5.19712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev -1.215

PM7_COSMO_Area_square_ang 458.31

PM7_COSMO_Volue_cubic_ang 507.48

PM7_Electron_Affinity_ev 1.215

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 3.35651728553137

OPENEYE_Name 2-chloro-4-[(~{E})-[4-[(1~{S})-3-(2,4-diaminopyrimidin-5-yl)-1-methoxy-1-methyl-prop-2-ynyl]phenyl]azo]benzoic acid

SMILES C(#CC(c1ccc(cc1)N=Nc2ccc(c(c2)Cl)C(=O)O)(C)OC)c3cnc(nc3N)N

Canonical_SMILES CO[C@@](c1ccc(cc1)/N=N/c1ccc(c(c1)Cl)C(=O)O)(C#Cc1cnc(nc1N)N)C

InChI 1/C22H19ClN6O3/c1-22(32-2,10-9-13-12-26-21(25)27-19(13)24)14-3-5-15(6-4-14)28-29-16-7-8-17(20(30)31)18(23)11-16/h3-8,11-12H,1-2H3,(H,30,31)(H4,24,25,26,27)/f/h30H,24-25H2

InChI_3D 1S/C22H19ClN6O3/c1-22(32-2,10-9-13-12-26-21(25)27-19(13)24)14-3-5-15(6-4-14)28-29-16-7-8-17(20(30)31)18(23)11-16/h3-8,11-12H,1-2H3,(H,30,31)(H4,24,25,26,27)/b29-28+/t22-/m1/s1

AuxInfo 1/1/N:20,21,4,5,7,8,6,3,1,2,9,10,11,13,14,15,12,16,17,19,18,22,32,27,28,23,24,25,26,29,30,31/E:(3,4)(5,6)(30,31)/F:20,21,4,5,7,8,6,3,1,2,9,10,11,13,14,15,12,16,17,19,18,22,32,27,28,23,24,25,26,30,29,31/E:(3,4)(5,6)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;;;s1d10;s3;s4d5;s7d8;s6d9;s9d12;s11;;s12;;;s2s13s20;s10d18;d17s18;s14;s15w25;s17;s18;d19;s19;s21s22;s16;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s27;s27;s28;s28;s30;/rC:-1.5143,-.8771,0;-2.3797,-1.3783,0;1.7712,-7.077,0;-1.7438,-2.7405,0;-3.2451,-3.6101,0;1.2662,-6.2138,0;-1.24,-3.6104,0;-2.7413,-4.4799,0;-.2339,-7.0857,0;0,1.0051,0;;1.2711,-7.949,0;-2.7438,-2.7448,0;-1.7362,-4.4845,0;.2662,-6.2138,0;.266,-7.9577,0;.8674,-.4976,0;1.7348,1.0051,0;1.7761,-8.8121,0;-3.7462,-1.0142,0;-4.9757,-2.8819,0;-3.245,-1.8795,0;.8674,1.5126,0;1.7348,0,0;-1.235,-5.3498,0;-.235,-5.3484,0;.8674,-1.4976,0;3.2529,1.8757,0;1.2811,-9.681,0;2.7761,-8.8063,0;-4.1103,-2.3807,0;-.2316,-8.8252,0;2.2712,-7.0749,0;-1.495,-2.3068,0;-3.7451,-3.6101,0;1.515,-5.7801,0;-.74,-3.6082,0;-2.992,-4.9126,0;-.7339,-7.0857,0;-.4337,1.2538,0;-4.1789,-1.2648,0;-3.3135,-.7636,0;-3.9968,-.5815,0;-5.2263,-2.4492,0;-4.7251,-3.3145,0;-5.4083,-3.1325,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;3.0286,-9.2379,0;

Duplicates CHEMBL5198958_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198958_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198958_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198958_s0.sdf

Formula	C₂₂H₁₉ClN₆O₃
MW	450.88
InChIKey	KQQOHSYPYOXHAG-BWSYLTBHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	5.4837
PSA	149.07
MR	121.239
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.66679
PM7_Total_Energy_ev	-5225.38489
PM7_Electronic_Energy_ev	-40492.09595
PM7_Dipole_Debye	5.19712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	-1.215
PM7_COSMO_Area_square_ang	458.31
PM7_COSMO_Volue_cubic_ang	507.48
PM7_Electron_Affinity_ev	1.215
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	3.35651728553137
OPENEYE_Name	2-chloro-4-[(~{E})-[4-[(1~{S})-3-(2,4-diaminopyrimidin-5-yl)-1-methoxy-1-methyl-prop-2-ynyl]phenyl]azo]benzoic acid
SMILES	C(#CC(c1ccc(cc1)N=Nc2ccc(c(c2)Cl)C(=O)O)(C)OC)c3cnc(nc3N)N
Canonical_SMILES	CO[C@@](c1ccc(cc1)/N=N/c1ccc(c(c1)Cl)C(=O)O)(C#Cc1cnc(nc1N)N)C
InChI	1/C22H19ClN6O3/c1-22(32-2,10-9-13-12-26-21(25)27-19(13)24)14-3-5-15(6-4-14)28-29-16-7-8-17(20(30)31)18(23)11-16/h3-8,11-12H,1-2H3,(H,30,31)(H4,24,25,26,27)/f/h30H,24-25H2
InChI_3D	1S/C22H19ClN6O3/c1-22(32-2,10-9-13-12-26-21(25)27-19(13)24)14-3-5-15(6-4-14)28-29-16-7-8-17(20(30)31)18(23)11-16/h3-8,11-12H,1-2H3,(H,30,31)(H4,24,25,26,27)/b29-28+/t22-/m1/s1
AuxInfo	1/1/N:20,21,4,5,7,8,6,3,1,2,9,10,11,13,14,15,12,16,17,19,18,22,32,27,28,23,24,25,26,29,30,31/E:(3,4)(5,6)(30,31)/F:20,21,4,5,7,8,6,3,1,2,9,10,11,13,14,15,12,16,17,19,18,22,32,27,28,23,24,25,26,30,29,31/E:(3,4)(5,6)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;d4;s5;;;s1d10;s3;s4d5;s7d8;s6d9;s9d12;s11;;s12;;;s2s13s20;s10d18;d17s18;s14;s15w25;s17;s18;d19;s19;s21s22;s16;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;s27;s27;s28;s28;s30;/rC:-1.5143,-.8771,0;-2.3797,-1.3783,0;1.7712,-7.077,0;-1.7438,-2.7405,0;-3.2451,-3.6101,0;1.2662,-6.2138,0;-1.24,-3.6104,0;-2.7413,-4.4799,0;-.2339,-7.0857,0;0,1.0051,0;;1.2711,-7.949,0;-2.7438,-2.7448,0;-1.7362,-4.4845,0;.2662,-6.2138,0;.266,-7.9577,0;.8674,-.4976,0;1.7348,1.0051,0;1.7761,-8.8121,0;-3.7462,-1.0142,0;-4.9757,-2.8819,0;-3.245,-1.8795,0;.8674,1.5126,0;1.7348,0,0;-1.235,-5.3498,0;-.235,-5.3484,0;.8674,-1.4976,0;3.2529,1.8757,0;1.2811,-9.681,0;2.7761,-8.8063,0;-4.1103,-2.3807,0;-.2316,-8.8252,0;2.2712,-7.0749,0;-1.495,-2.3068,0;-3.7451,-3.6101,0;1.515,-5.7801,0;-.74,-3.6082,0;-2.992,-4.9126,0;-.7339,-7.0857,0;-.4337,1.2538,0;-4.1789,-1.2648,0;-3.3135,-.7636,0;-3.9968,-.5815,0;-5.2263,-2.4492,0;-4.7251,-3.3145,0;-5.4083,-3.1325,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;3.0286,-9.2379,0;
Duplicates	CHEMBL5198958_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198958_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198958_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198958_s0.sdf