CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189859_p0 (2531998)

Formula C₂₂H₂₅ClN₆O₂S

MW 472.99

InChIKey URIWSSKQIYOZQG-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 5.0201

PSA 98.84

MR 131.169

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.42152

PM7_Total_Energy_ev -5190.10542

PM7_Electronic_Energy_ev -48303.49499

PM7_Dipole_Debye 7.04734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.605

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 417.98

PM7_COSMO_Volue_cubic_ang 540.77

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 8.605

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -4.7595

PM7_Electronigativity_ev 4.7595

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 2.9453699453907163

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)CN(CC4)C)Cl)S(=O)(=O)N(C)C

Canonical_SMILES CN1CCc2c(C1)cc(cc2)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)N(C)C)Cl

InChI 1/C22H25ClN6O2S/c1-28(2)32(30,31)20-7-5-4-6-19(20)26-21-18(23)13-24-22(27-21)25-17-9-8-15-10-11-29(3)14-16(15)12-17/h4-9,12-13H,10-11,14H2,1-3H3,(H2,24,25,26,27)/f/h25-26H

InChI_3D 1S/C22H25ClN6O2S/c1-28(2)32(30,31)20-7-5-4-6-19(20)26-21-18(23)13-24-22(27-21)25-17-9-8-15-10-11-29(3)14-16(15)12-17/h4-9,12-13H,10-11,14H2,1-3H3,(H2,24,25,26,27)

AuxInfo 1/1/N:21,22,20,1,2,4,6,3,5,17,19,7,8,18,9,10,11,14,12,13,15,16,32,23,27,26,24,28,25,29,30,31/E:(1,2)(30,31)/F:m/E:m/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;s7d9;s5d7;d4;d6s12;d8;s14;;s9;s10;s17;;;;s8d16;d15s16;s18s19s20;s12s15;s11s16;s21s22;;;s13s28d29d30;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:-3.4614,4.7539,0;-4.3245,5.2589,0;.8707,-.4993,0;-3.4613,3.7538,0;;-5.1965,4.7588,0;.8707,1.5185,0;-2.5993,-.4987,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-4.3333,3.2537,0;-5.2053,3.7537,0;-3.4698,.0038,0;-3.4671,1.0038,0;-1.732,1.0038,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.005,1.8683,0;-7.8048,3.2612,0;-6.9431,1.7587,0;-1.7262,-.0012,0;-2.6025,1.5063,0;3.4848,1.0014,0;-4.3332,1.5037,0;-.8675,1.5063,0;-6.9402,2.7587,0;-6.5703,4.1236,0;-5.5753,2.3887,0;-6.0728,3.2562,0;-4.3365,-.495,0;-3.0276,5.0026,0;-4.3223,5.7589,0;.8712,-.9993,0;-3.0287,3.5032,0;-.4326,-.2506,0;-5.628,5.0113,0;.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;4.7573,2.3026,0;5.2527,1.434,0;5.4393,2.116,0;-7.5536,3.6935,0;-8.0561,2.8289,0;-8.2371,3.5124,0;-7.4431,1.7601,0;-6.4431,1.7572,0;-6.9445,1.2587,0;-4.7662,1.2537,0;-.869,2.0063,0;

Duplicates CHEMBL5189859_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189859_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189859_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189859_p0.sdf

Formula	C₂₂H₂₅ClN₆O₂S
MW	472.99
InChIKey	URIWSSKQIYOZQG-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	5.0201
PSA	98.84
MR	131.169
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.42152
PM7_Total_Energy_ev	-5190.10542
PM7_Electronic_Energy_ev	-48303.49499
PM7_Dipole_Debye	7.04734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.605
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	417.98
PM7_COSMO_Volue_cubic_ang	540.77
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	8.605
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-4.7595
PM7_Electronigativity_ev	4.7595
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	2.9453699453907163
OPENEYE_Name	2-[[5-chloro-2-[[(2~{R})-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]-~{N},~{N}-dimethyl-benzenesulfonamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)CN(CC4)C)Cl)S(=O)(=O)N(C)C
Canonical_SMILES	CN1CCc2c(C1)cc(cc2)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)N(C)C)Cl
InChI	1/C22H25ClN6O2S/c1-28(2)32(30,31)20-7-5-4-6-19(20)26-21-18(23)13-24-22(27-21)25-17-9-8-15-10-11-29(3)14-16(15)12-17/h4-9,12-13H,10-11,14H2,1-3H3,(H2,24,25,26,27)/f/h25-26H
InChI_3D	1S/C22H25ClN6O2S/c1-28(2)32(30,31)20-7-5-4-6-19(20)26-21-18(23)13-24-22(27-21)25-17-9-8-15-10-11-29(3)14-16(15)12-17/h4-9,12-13H,10-11,14H2,1-3H3,(H2,24,25,26,27)
AuxInfo	1/1/N:21,22,20,1,2,4,6,3,5,17,19,7,8,18,9,10,11,14,12,13,15,16,32,23,27,26,24,28,25,29,30,31/E:(1,2)(30,31)/F:m/E:m/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;s7d9;s5d7;d4;d6s12;d8;s14;;s9;s10;s17;;;;s8d16;d15s16;s18s19s20;s12s15;s11s16;s21s22;;;s13s28d29d30;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s26;s27;/rC:-3.4614,4.7539,0;-4.3245,5.2589,0;.8707,-.4993,0;-3.4613,3.7538,0;;-5.1965,4.7588,0;.8707,1.5185,0;-2.5993,-.4987,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-4.3333,3.2537,0;-5.2053,3.7537,0;-3.4698,.0038,0;-3.4671,1.0038,0;-1.732,1.0038,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.005,1.8683,0;-7.8048,3.2612,0;-6.9431,1.7587,0;-1.7262,-.0012,0;-2.6025,1.5063,0;3.4848,1.0014,0;-4.3332,1.5037,0;-.8675,1.5063,0;-6.9402,2.7587,0;-6.5703,4.1236,0;-5.5753,2.3887,0;-6.0728,3.2562,0;-4.3365,-.495,0;-3.0276,5.0026,0;-4.3223,5.7589,0;.8712,-.9993,0;-3.0287,3.5032,0;-.4326,-.2506,0;-5.628,5.0113,0;.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;4.7573,2.3026,0;5.2527,1.434,0;5.4393,2.116,0;-7.5536,3.6935,0;-8.0561,2.8289,0;-8.2371,3.5124,0;-7.4431,1.7601,0;-6.4431,1.7572,0;-6.9445,1.2587,0;-4.7662,1.2537,0;-.869,2.0063,0;
Duplicates	CHEMBL5189859_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189859_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189859_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189859_p0.sdf