CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190741 (2532995)

Formula C₂₃H₂₀Cl₂N₆O

MW 467.36

InChIKey CBGFRGPBYQIAMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.1467

PSA 67.15

MR 132.261

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.38339

PM7_Total_Energy_ev -5039.23336

PM7_Electronic_Energy_ev -45235.78642

PM7_Dipole_Debye 3.9417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.81

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 424.86

PM7_COSMO_Volue_cubic_ang 526.7

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 8.81

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 3.0662581799591

OPENEYE_Name [1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

SMILES c1ccc2c(c1)c(nn2Cc3ccc(cc3Cl)Cl)C(=O)N4CCN(CC4)c5ncccn5

Canonical_SMILES Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1

InChI 1/C23H20Cl2N6O/c24-17-7-6-16(19(25)14-17)15-31-20-5-2-1-4-18(20)21(28-31)22(32)29-10-12-30(13-11-29)23-26-8-3-9-27-23/h1-9,14H,10-13,15H2

InChI_3D 1S/C23H20Cl2N6O/c24-17-7-6-16(19(25)14-17)15-31-20-5-2-1-4-18(20)21(28-31)22(32)29-10-12-30(13-11-29)23-26-8-3-9-27-23/h1-9,14H,10-13,15H2

AuxInfo 1/0/N:1,2,7,3,5,4,6,9,10,21,22,19,20,8,23,12,14,11,15,13,16,18,17,31,32,24,25,26,29,28,27,30/E:(8,9)(10,11)(12,13)(26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s7;d3;s4;d5s11;s6d8;s8d12;s11;;s16;;;s19;s20;s12;s9d17;d10s17;d16;s13s23s26;s17s19s20;s18s21s22;d18;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4979,0;4.2958,3.4249,0;.868,1.5137,0;4.6049,4.376,0;8.8882,-2.5059,0;2.9562,4.917,0;8.2178,-3.2548,0;8.5739,-1.5566,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;3.9401,5.1231,0;2.6372,3.9639,0;2.6938,-.3126,0;6.9253,-2.0976,0;3.0028,-1.2637,0;5.2801,-2.6346,0;5.6408,-.9378,0;4.2969,-2.4256,0;4.6577,-.7287,0;3.0029,2.2678,0;7.233,-3.0543,0;7.5957,-1.3488,0;3.2858,.5022,0;2.6938,1.3168,0;5.9472,-1.8897,0;3.9809,-1.4716,0;2.3336,-2.0068,0;4.2533,6.0728,0;1.6584,3.7589,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;4.6297,3.0529,0;.868,2.0137,0;5.0942,4.4785,0;9.3777,-2.6078,0;2.6239,5.2906,0;8.375,-3.7294,0;8.9074,-1.1841,0;5.7046,-2.8988,0;5.0932,-3.0984,0;5.6588,-.4381,0;6.1361,-.8691,0;4.2804,-2.9253,0;3.8021,-2.4971,0;4.2347,-.4621,0;4.8459,-.2655,0;3.4784,2.1133,0;2.5273,2.4224,0;

Duplicates CHEMBL5190741

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190741.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190741.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190741.sdf

Formula	C₂₃H₂₀Cl₂N₆O
MW	467.36
InChIKey	CBGFRGPBYQIAMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.1467
PSA	67.15
MR	132.261
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.38339
PM7_Total_Energy_ev	-5039.23336
PM7_Electronic_Energy_ev	-45235.78642
PM7_Dipole_Debye	3.9417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.81
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	424.86
PM7_COSMO_Volue_cubic_ang	526.7
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	8.81
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	3.0662581799591
OPENEYE_Name	[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILES	c1ccc2c(c1)c(nn2Cc3ccc(cc3Cl)Cl)C(=O)N4CCN(CC4)c5ncccn5
Canonical_SMILES	Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)N1CCN(CC1)c1ncccn1
InChI	1/C23H20Cl2N6O/c24-17-7-6-16(19(25)14-17)15-31-20-5-2-1-4-18(20)21(28-31)22(32)29-10-12-30(13-11-29)23-26-8-3-9-27-23/h1-9,14H,10-13,15H2
InChI_3D	1S/C23H20Cl2N6O/c24-17-7-6-16(19(25)14-17)15-31-20-5-2-1-4-18(20)21(28-31)22(32)29-10-12-30(13-11-29)23-26-8-3-9-27-23/h1-9,14H,10-13,15H2
AuxInfo	1/0/N:1,2,7,3,5,4,6,9,10,21,22,19,20,8,23,12,14,11,15,13,16,18,17,31,32,24,25,26,29,28,27,30/E:(8,9)(10,11)(12,13)(26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d7;s7;d3;s4;d5s11;s6d8;s8d12;s11;;s16;;;s19;s20;s12;s9d17;d10s17;d16;s13s23s26;s17s19s20;s18s21s22;d18;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4979,0;4.2958,3.4249,0;.868,1.5137,0;4.6049,4.376,0;8.8882,-2.5059,0;2.9562,4.917,0;8.2178,-3.2548,0;8.5739,-1.5566,0;1.736,-.0013,0;3.3119,3.2189,0;1.736,1.0058,0;3.9401,5.1231,0;2.6372,3.9639,0;2.6938,-.3126,0;6.9253,-2.0976,0;3.0028,-1.2637,0;5.2801,-2.6346,0;5.6408,-.9378,0;4.2969,-2.4256,0;4.6577,-.7287,0;3.0029,2.2678,0;7.233,-3.0543,0;7.5957,-1.3488,0;3.2858,.5022,0;2.6938,1.3168,0;5.9472,-1.8897,0;3.9809,-1.4716,0;2.3336,-2.0068,0;4.2533,6.0728,0;1.6584,3.7589,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;4.6297,3.0529,0;.868,2.0137,0;5.0942,4.4785,0;9.3777,-2.6078,0;2.6239,5.2906,0;8.375,-3.7294,0;8.9074,-1.1841,0;5.7046,-2.8988,0;5.0932,-3.0984,0;5.6588,-.4381,0;6.1361,-.8691,0;4.2804,-2.9253,0;3.8021,-2.4971,0;4.2347,-.4621,0;4.8459,-.2655,0;3.4784,2.1133,0;2.5273,2.4224,0;
Duplicates	CHEMBL5190741
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190741.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190741.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190741.sdf