CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198330_p0 (2541247)

Formula C₂₂H₂₃ClN₈

MW 434.93

InChIKey XWCMFDAPJBYAOZ-OWVQZIOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

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 2.05

logP 4.3942

PSA 85

MR 132.041

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 150.72366

PM7_Total_Energy_ev -4766.67763

PM7_Electronic_Energy_ev -42495.32151

PM7_Dipole_Debye 1.52277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.859

PM7_LUMO_Energy_ev -0.763

PM7_COSMO_Area_square_ang 419.2

PM7_COSMO_Volue_cubic_ang 507.75

PM7_Electron_Affinity_ev 0.763

PM7_Ionization_Energy_ev 7.859

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -4.311

PM7_Electronigativity_ev 4.311

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 2.619041854565953

OPENEYE_Name 5-chloro-~{N}4-(1~{H}-indazol-6-yl)-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)Cl

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)Cl

InChI 1/C22H23ClN8/c1-30-8-10-31(11-9-30)18-6-4-16(5-7-18)27-22-24-14-19(23)21(28-22)26-17-3-2-15-13-25-29-20(15)12-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)/f/h26-27,29H

InChI_3D 1S/C22H23ClN8/c1-30-8-10-31(11-9-30)18-6-4-16(5-7-18)27-22-24-14-19(23)21(28-22)26-17-3-2-15-13-25-29-20(15)12-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)

AuxInfo 1/1/N:22,1,4,5,6,2,3,20,21,18,19,7,8,9,10,13,14,12,15,11,16,17,31,23,24,29,30,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;s7d10;s2d3;s5d6;s4d7;d9;s15;;;;s18;s19;;s9d17;d8;d16s17;s11s24;s12s18s19;s20s21s22;s14s16;s13s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s26;s29;s30;/rC:.868,-.4979,0;-5.1966,-2.0246,0;-4.3204,-3.5221,0;;-4.329,-1.5169,0;-3.4528,-3.0144,0;.868,1.5137,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;1.736,1.0058,0;-5.1879,-3.0246,0;-3.4527,-2.0093,0;0,1.0058,0;-2.5981,1.5006,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.0424,-4.5296,0;-6.9185,-3.0322,0;-6.9099,-5.0371,0;-7.786,-3.5398,0;-8.6491,-5.0498,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.051,-3.5296,0;-7.786,-4.5448,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-2.5997,2.5006,0;.8677,-.9979,0;-5.6314,-1.7777,0;-4.3182,-4.0221,0;-.4327,-.2506,0;-4.3333,-1.017,0;-3.019,-3.2632,0;.868,2.0137,0;2.8483,-.7881,0;-3.9001,1.2455,0;-5.5507,-4.439,0;-5.8682,-4.9982,0;-7.2418,-2.6508,0;-6.5986,-2.6479,0;-6.5856,-5.4177,0;-7.2276,-5.4233,0;-8.2782,-3.6276,0;-7.9588,-3.0706,0;-8.3966,-5.4813,0;-8.9016,-4.6182,0;-9.0807,-5.3023,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;

Duplicates CHEMBL5198330_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198330_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198330_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198330_p0.sdf

Formula	C₂₂H₂₃ClN₈
MW	434.93
InChIKey	XWCMFDAPJBYAOZ-OWVQZIOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
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	2.05
logP	4.3942
PSA	85
MR	132.041
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	150.72366
PM7_Total_Energy_ev	-4766.67763
PM7_Electronic_Energy_ev	-42495.32151
PM7_Dipole_Debye	1.52277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.859
PM7_LUMO_Energy_ev	-0.763
PM7_COSMO_Area_square_ang	419.2
PM7_COSMO_Volue_cubic_ang	507.75
PM7_Electron_Affinity_ev	0.763
PM7_Ionization_Energy_ev	7.859
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-4.311
PM7_Electronigativity_ev	4.311
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	2.619041854565953
OPENEYE_Name	5-chloro-~{N}4-(1~{H}-indazol-6-yl)-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)Cl
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)Cl
InChI	1/C22H23ClN8/c1-30-8-10-31(11-9-30)18-6-4-16(5-7-18)27-22-24-14-19(23)21(28-22)26-17-3-2-15-13-25-29-20(15)12-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)/f/h26-27,29H
InChI_3D	1S/C22H23ClN8/c1-30-8-10-31(11-9-30)18-6-4-16(5-7-18)27-22-24-14-19(23)21(28-22)26-17-3-2-15-13-25-29-20(15)12-17/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)
AuxInfo	1/1/N:22,1,4,5,6,2,3,20,21,18,19,7,8,9,10,13,14,12,15,11,16,17,31,23,24,29,30,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;s7d10;s2d3;s5d6;s4d7;d9;s15;;;;s18;s19;;s9d17;d8;d16s17;s11s24;s12s18s19;s20s21s22;s14s16;s13s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s26;s29;s30;/rC:.868,-.4979,0;-5.1966,-2.0246,0;-4.3204,-3.5221,0;;-4.329,-1.5169,0;-3.4528,-3.0144,0;.868,1.5137,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;1.736,1.0058,0;-5.1879,-3.0246,0;-3.4527,-2.0093,0;0,1.0058,0;-2.5981,1.5006,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.0424,-4.5296,0;-6.9185,-3.0322,0;-6.9099,-5.0371,0;-7.786,-3.5398,0;-8.6491,-5.0498,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-6.051,-3.5296,0;-7.786,-4.5448,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-2.5997,2.5006,0;.8677,-.9979,0;-5.6314,-1.7777,0;-4.3182,-4.0221,0;-.4327,-.2506,0;-4.3333,-1.017,0;-3.019,-3.2632,0;.868,2.0137,0;2.8483,-.7881,0;-3.9001,1.2455,0;-5.5507,-4.439,0;-5.8682,-4.9982,0;-7.2418,-2.6508,0;-6.5986,-2.6479,0;-6.5856,-5.4177,0;-7.2276,-5.4233,0;-8.2782,-3.6276,0;-7.9588,-3.0706,0;-8.3966,-5.4813,0;-8.9016,-4.6182,0;-9.0807,-5.3023,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;
Duplicates	CHEMBL5198330_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198330_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198330_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198330_p0.sdf