CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192078 (2534447)

Formula C₂₃H₂₅ClN₆O₃S

MW 501

InChIKey DDQREOBJQJIPMC-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.11

logP 4.9368

PSA 115.91

MR 136.176

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.22085

PM7_Total_Energy_ev -5608.84496

PM7_Electronic_Energy_ev -53080.97432

PM7_Dipole_Debye 4.24716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 433.04

PM7_COSMO_Volue_cubic_ang 573.17

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 3.2089145390070923

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

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

Canonical_SMILES CC(=O)N1CCc2c(C1)cc(cc2)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)N(C)C)Cl

InChI 1/C23H25ClN6O3S/c1-15(31)30-11-10-16-8-9-18(12-17(16)14-30)26-23-25-13-19(24)22(28-23)27-20-6-4-5-7-21(20)34(32,33)29(2)3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,25,26,27,28)/f/h26-27H

InChI_3D 1S/C23H25ClN6O3S/c1-15(31)30-11-10-16-8-9-18(12-17(16)14-30)26-23-25-13-19(24)22(28-23)27-20-6-4-5-7-21(20)34(32,33)29(2)3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,25,26,27,28)

AuxInfo 1/1/N:21,22,23,1,2,4,6,3,5,18,20,7,8,19,17,9,10,11,14,12,13,15,16,34,24,28,27,25,29,26,30,31,32,33/E:(2,3)(32,33)/F:m/E:m/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;s7d9;s5d7;d4;d6s12;d8;s14;;;s9;s10;s18;s17;;;s8d16;d15s16;s17s19s20;s12s15;s11s16;s22s23;d17;;;s13s29d31d32;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;/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;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2168,.9922,0;-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;4.3588,2.4968,0;-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;5.4691,1.4238,0;4.9645,.5605,0;5.6485,.7399,0;-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 CHEMBL5192078

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192078.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192078.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192078.sdf

Formula	C₂₃H₂₅ClN₆O₃S
MW	501
InChIKey	DDQREOBJQJIPMC-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.11
logP	4.9368
PSA	115.91
MR	136.176
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.22085
PM7_Total_Energy_ev	-5608.84496
PM7_Electronic_Energy_ev	-53080.97432
PM7_Dipole_Debye	4.24716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	433.04
PM7_COSMO_Volue_cubic_ang	573.17
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	3.2089145390070923
OPENEYE_Name	2-[[2-[(2-acetyl-3,4-dihydro-1~{H}-isoquinolin-7-yl)amino]-5-chloro-pyrimidin-4-yl]amino]-~{N},~{N}-dimethyl-benzenesulfonamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)CN(CC4)C(=O)C)Cl)S(=O)(=O)N(C)C
Canonical_SMILES	CC(=O)N1CCc2c(C1)cc(cc2)Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)N(C)C)Cl
InChI	1/C23H25ClN6O3S/c1-15(31)30-11-10-16-8-9-18(12-17(16)14-30)26-23-25-13-19(24)22(28-23)27-20-6-4-5-7-21(20)34(32,33)29(2)3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,25,26,27,28)/f/h26-27H
InChI_3D	1S/C23H25ClN6O3S/c1-15(31)30-11-10-16-8-9-18(12-17(16)14-30)26-23-25-13-19(24)22(28-23)27-20-6-4-5-7-21(20)34(32,33)29(2)3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,25,26,27,28)
AuxInfo	1/1/N:21,22,23,1,2,4,6,3,5,18,20,7,8,19,17,9,10,11,14,12,13,15,16,34,24,28,27,25,29,26,30,31,32,33/E:(2,3)(32,33)/F:m/E:m/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;s7d9;s5d7;d4;d6s12;d8;s14;;;s9;s10;s18;s17;;;s8d16;d15s16;s17s19s20;s12s15;s11s16;s22s23;d17;;;s13s29d31d32;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s28;/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;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;5.2168,.9922,0;-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;4.3588,2.4968,0;-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;5.4691,1.4238,0;4.9645,.5605,0;5.6485,.7399,0;-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	CHEMBL5192078
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192078.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192078.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192078.sdf