CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196866_p7 (2539708)

Formula C₂₃H₂₆ClN₆O₂

MW 453.95

InChIKey DSIDJCGDDHITGX-PCSDONBINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 4.6623

PSA 92.61

MR 130.823

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.938

PM7_Total_Energy_ev -5143.4124

PM7_Electronic_Energy_ev -47079.84015

PM7_Dipole_Debye 22.24519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.997

PM7_LUMO_Energy_ev -3.789

PM7_COSMO_Area_square_ang 440.54

PM7_COSMO_Volue_cubic_ang 530.23

PM7_Electron_Affinity_ev 3.789

PM7_Ionization_Energy_ev 10.997

PM7_Energy_Gap_ev 7.208

PM7_Global_Hardness_ev 3.604

PM7_Global_Softness_ev 0.27746947835738067

PM7_Chemical_Potential_ev -7.393

PM7_Electronigativity_ev 7.393

PM7_Back_Donation_Energy_ev -0.901

PM7_Electrophilicity_ev 7.5827481964483905

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

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3cc4c(cc3OC)CC[NH+](C4)C)Cl

Canonical_SMILES CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1cc2C[N@H+](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)/p+1/fC23H26ClN6O2/h25,27-28,30H/q+1

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)/p+1

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:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;5.2067,.6889,0;-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;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-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;3.6585,1.4703,0;

Duplicates CHEMBL5196866_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196866_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196866_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196866_p7.sdf

Formula	C₂₃H₂₆ClN₆O₂
MW	453.95
InChIKey	DSIDJCGDDHITGX-PCSDONBINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	4.6623
PSA	92.61
MR	130.823
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.938
PM7_Total_Energy_ev	-5143.4124
PM7_Electronic_Energy_ev	-47079.84015
PM7_Dipole_Debye	22.24519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.997
PM7_LUMO_Energy_ev	-3.789
PM7_COSMO_Area_square_ang	440.54
PM7_COSMO_Volue_cubic_ang	530.23
PM7_Electron_Affinity_ev	3.789
PM7_Ionization_Energy_ev	10.997
PM7_Energy_Gap_ev	7.208
PM7_Global_Hardness_ev	3.604
PM7_Global_Softness_ev	0.27746947835738067
PM7_Chemical_Potential_ev	-7.393
PM7_Electronigativity_ev	7.393
PM7_Back_Donation_Energy_ev	-0.901
PM7_Electrophilicity_ev	7.5827481964483905
OPENEYE_Name	2-[[5-chloro-2-[[(2~{R})-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3cc4c(cc3OC)CC[NH+](C4)C)Cl
Canonical_SMILES	CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1cc2C[N@H+](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)/p+1/fC23H26ClN6O2/h25,27-28,30H/q+1
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)/p+1
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:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;5.2067,.6889,0;-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;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-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;3.6585,1.4703,0;
Duplicates	CHEMBL5196866_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196866_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196866_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196866_p7.sdf