CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195687 (2538418)

Formula C₂₄H₂₃ClN₈O

MW 474.95

InChIKey XJQXZSJBGHTRBG-HUHUVBGUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.6992

PSA 111.72

MR 135.722

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.16796

PM7_Total_Energy_ev -5308.96302

PM7_Electronic_Energy_ev -48727.06122

PM7_Dipole_Debye 6.88784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 452.46

PM7_COSMO_Volue_cubic_ang 539.36

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -4.6865

PM7_Electronigativity_ev 4.6865

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 2.828497392144237

OPENEYE_Name 1-[7-[[5-chloro-4-[2-(5-methyl-1~{H}-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone

SMILES c1ccc(c(c1)c2nc([nH]n2)C)Nc3c(cnc(n3)Nc4ccc5c(c4)CN(CC5)C(=O)C)Cl

Canonical_SMILES CC(=O)N1CCc2c(C1)cc(cc2)Nc1ncc(c(n1)Nc1ccccc1c1n[nH]c(n1)C)Cl

InChI 1/C24H23ClN8O/c1-14-27-22(32-31-14)19-5-3-4-6-21(19)29-23-20(25)12-26-24(30-23)28-18-8-7-16-9-10-33(15(2)34)13-17(16)11-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,27,31,32)(H2,26,28,29,30)/f/h28-29,31H

InChI_3D 1S/C24H23ClN8O/c1-14-27-22(32-31-14)19-5-3-4-6-21(19)29-23-20(25)12-26-24(30-23)28-18-8-7-16-9-10-33(15(2)34)13-17(16)11-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,27,31,32)(H2,26,28,29,30)

AuxInfo 1/1/N:23,24,1,2,3,5,4,6,20,22,7,8,21,17,19,10,11,12,9,14,13,16,15,18,34,25,27,32,31,26,29,28,30,33/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;s7d10;s6d7;d5s9;d8;s14;s9;;;;s10;s11;s20;s17;s19;s8d18;d15s18;s16d17;d16;s17s28;s19s21s22;s13s15;s12s18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s29;s31;s32;/rC:-4.3334,4.5141,0;-3.4659,4.0167,0;-5.2009,4.0166,0;.8707,-.4993,0;-3.4658,3.0115,0;;.8707,1.5185,0;-2.5993,-.4987,0;-5.2008,3.0114,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-4.3333,2.5037,0;-3.4698,.0038,0;-3.4671,1.0038,0;-6.0683,2.5139,0;-7.1536,1.3143,0;-1.732,1.0038,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-7.5615,.4013,0;5.2168,.9922,0;-1.7262,-.0012,0;-2.6025,1.5063,0;-6.1746,1.518,0;-6.9816,2.925,0;-7.6553,2.1798,0;3.4848,1.0014,0;-4.3332,1.5037,0;-.8675,1.5063,0;4.3588,2.4968,0;-4.3365,-.495,0;-4.3334,5.0141,0;-3.0332,4.2674,0;-5.6335,4.2672,0;.8712,-.9993,0;-3.032,2.7628,0;-.4326,-.2506,0;.8707,2.0185,0;-2.6007,-.9987,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-7.1049,.1974,0;-8.018,.6053,0;-7.7654,-.0552,0;5.4691,1.4238,0;4.9645,.5605,0;5.6485,.7399,0;-8.1526,2.2322,0;-4.7662,1.2537,0;-.869,2.0063,0;

Duplicates CHEMBL5195687

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195687.sdf

Formula	C₂₄H₂₃ClN₈O
MW	474.95
InChIKey	XJQXZSJBGHTRBG-HUHUVBGUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.6992
PSA	111.72
MR	135.722
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.16796
PM7_Total_Energy_ev	-5308.96302
PM7_Electronic_Energy_ev	-48727.06122
PM7_Dipole_Debye	6.88784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	452.46
PM7_COSMO_Volue_cubic_ang	539.36
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-4.6865
PM7_Electronigativity_ev	4.6865
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	2.828497392144237
OPENEYE_Name	1-[7-[[5-chloro-4-[2-(5-methyl-1~{H}-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone
SMILES	c1ccc(c(c1)c2nc([nH]n2)C)Nc3c(cnc(n3)Nc4ccc5c(c4)CN(CC5)C(=O)C)Cl
Canonical_SMILES	CC(=O)N1CCc2c(C1)cc(cc2)Nc1ncc(c(n1)Nc1ccccc1c1n[nH]c(n1)C)Cl
InChI	1/C24H23ClN8O/c1-14-27-22(32-31-14)19-5-3-4-6-21(19)29-23-20(25)12-26-24(30-23)28-18-8-7-16-9-10-33(15(2)34)13-17(16)11-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,27,31,32)(H2,26,28,29,30)/f/h28-29,31H
InChI_3D	1S/C24H23ClN8O/c1-14-27-22(32-31-14)19-5-3-4-6-21(19)29-23-20(25)12-26-24(30-23)28-18-8-7-16-9-10-33(15(2)34)13-17(16)11-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,27,31,32)(H2,26,28,29,30)
AuxInfo	1/1/N:23,24,1,2,3,5,4,6,20,22,7,8,21,17,19,10,11,12,9,14,13,16,15,18,34,25,27,32,31,26,29,28,30,33/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;s7d10;s6d7;d5s9;d8;s14;s9;;;;s10;s11;s20;s17;s19;s8d18;d15s18;s16d17;d16;s17s28;s19s21s22;s13s15;s12s18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s29;s31;s32;/rC:-4.3334,4.5141,0;-3.4659,4.0167,0;-5.2009,4.0166,0;.8707,-.4993,0;-3.4658,3.0115,0;;.8707,1.5185,0;-2.5993,-.4987,0;-5.2008,3.0114,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-4.3333,2.5037,0;-3.4698,.0038,0;-3.4671,1.0038,0;-6.0683,2.5139,0;-7.1536,1.3143,0;-1.732,1.0038,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-7.5615,.4013,0;5.2168,.9922,0;-1.7262,-.0012,0;-2.6025,1.5063,0;-6.1746,1.518,0;-6.9816,2.925,0;-7.6553,2.1798,0;3.4848,1.0014,0;-4.3332,1.5037,0;-.8675,1.5063,0;4.3588,2.4968,0;-4.3365,-.495,0;-4.3334,5.0141,0;-3.0332,4.2674,0;-5.6335,4.2672,0;.8712,-.9993,0;-3.032,2.7628,0;-.4326,-.2506,0;.8707,2.0185,0;-2.6007,-.9987,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-7.1049,.1974,0;-8.018,.6053,0;-7.7654,-.0552,0;5.4691,1.4238,0;4.9645,.5605,0;5.6485,.7399,0;-8.1526,2.2322,0;-4.7662,1.2537,0;-.869,2.0063,0;
Duplicates	CHEMBL5195687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195687.sdf