CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196866_p0 (2539707)

Formula C₂₃H₂₅ClN₆O₂

MW 452.94

InChIKey DSIDJCGDDHITGX-KFFIMNMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 4.4481

PSA 91.41

MR 129.861

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.76386

PM7_Total_Energy_ev -5136.18713

PM7_Electronic_Energy_ev -46436.34732

PM7_Dipole_Debye 6.31549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.31

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 441.23

PM7_COSMO_Volue_cubic_ang 526.84

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 8.31

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 2.77248

OPENEYE_Name 2-[[5-chloro-2-[[(2~{R})-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3cc4c(cc3OC)CCN(C4)C)Cl

Canonical_SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1cc2CN(C)CCc2cc1OC

InChI 1/C23H25ClN6O2/c1-25-22(31)16-6-4-5-7-18(16)27-21-17(24)12-26-23(29-21)28-19-10-15-13-30(2)9-8-14(15)11-20(19)32-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,25,31)(H2,26,27,28,29)/f/h25,27-28H

InChI_3D 1S/C23H25ClN6O2/c1-25-22(31)16-6-4-5-7-18(16)27-21-17(24)12-26-23(29-21)28-19-10-15-13-30(2)9-8-14(15)11-20(19)32-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,25,31)(H2,26,27,28,29)

AuxInfo 1/1/N:22,21,23,1,2,3,4,18,20,5,6,7,19,10,9,8,14,11,12,13,15,17,16,32,29,24,27,28,25,26,30,31/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5;d6s9;d4s8;s5;s6d12;d7;s14;;s8;s10;s9;s18;;;;s7d16;d15s16;s19s20s21;s11s15;s12s16;s17s22;d17;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;s29;/rC:-4.3334,4.5141,0;-3.4659,4.0167,0;-5.2009,4.0166,0;-3.4658,3.0115,0;.8707,1.5185,0;.8707,-.4993,0;-2.5993,-.4987,0;-5.2008,3.0114,0;1.7414,1.0089,0;1.7371,0,0;-4.3333,2.5037,0;0,1.0089,0;;-3.4698,.0038,0;-3.4671,1.0038,0;-1.732,1.0038,0;-6.7188,2.1408,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;-7.5892,.6433,0;-.8638,-1.5013,0;-1.7262,-.0012,0;-2.6025,1.5063,0;3.4848,1.0014,0;-4.3332,1.5037,0;-.8675,1.5063,0;-6.7217,1.1408,0;-7.5834,2.6432,0;-.8653,-.5013,0;-4.3365,-.495,0;-4.3334,5.0141,0;-3.0332,4.2674,0;-5.6335,4.2672,0;-3.032,2.7628,0;.8707,2.0185,0;.8712,-.9993,0;-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;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-7.3404,.2095,0;-7.8379,1.077,0;-8.0229,.3945,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-4.7662,1.2537,0;-.869,2.0063,0;-6.2894,.8895,0;

Duplicates CHEMBL5196866_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196866_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196866_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196866_p0.sdf

Formula	C₂₃H₂₅ClN₆O₂
MW	452.94
InChIKey	DSIDJCGDDHITGX-KFFIMNMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	4.4481
PSA	91.41
MR	129.861
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.76386
PM7_Total_Energy_ev	-5136.18713
PM7_Electronic_Energy_ev	-46436.34732
PM7_Dipole_Debye	6.31549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.31
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	441.23
PM7_COSMO_Volue_cubic_ang	526.84
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	8.31
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	2.77248
OPENEYE_Name	2-[[5-chloro-2-[[(2~{R})-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3cc4c(cc3OC)CCN(C4)C)Cl
Canonical_SMILES	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1cc2CN(C)CCc2cc1OC
InChI	1/C23H25ClN6O2/c1-25-22(31)16-6-4-5-7-18(16)27-21-17(24)12-26-23(29-21)28-19-10-15-13-30(2)9-8-14(15)11-20(19)32-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,25,31)(H2,26,27,28,29)/f/h25,27-28H
InChI_3D	1S/C23H25ClN6O2/c1-25-22(31)16-6-4-5-7-18(16)27-21-17(24)12-26-23(29-21)28-19-10-15-13-30(2)9-8-14(15)11-20(19)32-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,25,31)(H2,26,27,28,29)
AuxInfo	1/1/N:22,21,23,1,2,3,4,18,20,5,6,7,19,10,9,8,14,11,12,13,15,17,16,32,29,24,27,28,25,26,30,31/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5;d6s9;d4s8;s5;s6d12;d7;s14;;s8;s10;s9;s18;;;;s7d16;d15s16;s19s20s21;s11s15;s12s16;s17s22;d17;s13s23;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;s29;/rC:-4.3334,4.5141,0;-3.4659,4.0167,0;-5.2009,4.0166,0;-3.4658,3.0115,0;.8707,1.5185,0;.8707,-.4993,0;-2.5993,-.4987,0;-5.2008,3.0114,0;1.7414,1.0089,0;1.7371,0,0;-4.3333,2.5037,0;0,1.0089,0;;-3.4698,.0038,0;-3.4671,1.0038,0;-1.732,1.0038,0;-6.7188,2.1408,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;-7.5892,.6433,0;-.8638,-1.5013,0;-1.7262,-.0012,0;-2.6025,1.5063,0;3.4848,1.0014,0;-4.3332,1.5037,0;-.8675,1.5063,0;-6.7217,1.1408,0;-7.5834,2.6432,0;-.8653,-.5013,0;-4.3365,-.495,0;-4.3334,5.0141,0;-3.0332,4.2674,0;-5.6335,4.2672,0;-3.032,2.7628,0;.8707,2.0185,0;.8712,-.9993,0;-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;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-7.3404,.2095,0;-7.8379,1.077,0;-8.0229,.3945,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-4.7662,1.2537,0;-.869,2.0063,0;-6.2894,.8895,0;
Duplicates	CHEMBL5196866_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196866_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196866_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196866_p0.sdf