CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195185_p0 (2537869)

Formula C₂₃H₂₁Cl₄N₉O₂

MW 597.29

InChIKey FQCZNDONBCUOTC-DJGOAKCKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.8

logP 5.5943

PSA 139.96

MR 151.343

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.03135

PM7_Total_Energy_ev -6440.226

PM7_Electronic_Energy_ev -58089.02713

PM7_Dipole_Debye 7.93479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 527.57

PM7_COSMO_Volue_cubic_ang 635.8

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 7.314

PM7_Global_Hardness_ev 3.657

PM7_Global_Softness_ev 0.27344818156959255

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -0.91425

PM7_Electrophilicity_ev 3.197552091878589

OPENEYE_Name 2,2,2-trichloro-~{N}-[2-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1~{H}-indazol-6-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN(C)C)Cl)NC(=O)C(Cl)(Cl)Cl

Canonical_SMILES CN(CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1NC(=O)C(Cl)(Cl)Cl)Cl)C

InChI 1/C23H21Cl4N9O2/c1-36(2)11-18(37)32-19-13-8-7-12(9-17(13)34-35-19)29-22-28-10-14(24)20(33-22)30-15-5-3-4-6-16(15)31-21(38)23(25,26)27/h3-10H,11H2,1-2H3,(H,31,38)(H2,28,29,30,33)(H2,32,34,35,37)/f/h29-32,34H

InChI_3D 1S/C23H21Cl4N9O2/c1-36(2)11-18(37)32-19-13-8-7-12(9-17(13)34-35-19)29-22-28-10-14(24)20(33-22)30-15-5-3-4-6-16(15)31-21(38)23(25,26)27/h3-10H,11H2,1-2H3,(H,31,38)(H2,28,29,30,33)(H2,32,34,35,37)

AuxInfo 1/1/N:20,21,1,2,4,5,6,3,7,8,22,11,9,14,12,13,10,18,15,16,19,17,23,35,36,37,38,24,29,28,30,31,25,27,26,32,33,34/E:(1,2)(25,26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOClClClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;s7d9;s6d7;d4;d5s12;d8;s9;s14;;;;;;s18;s19;s8d17;d16s17;d15;s10s26;s12s16;s11s17;s13s19;s15s18;s20s21s22;d18;d19;s14;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s27;s28;s29;s30;s31;/rC:-3.4612,4.0009,0;-4.3243,4.506,0;.868,-.4979,0;-3.4612,3.0009,0;-5.1963,4.006,0;;.868,1.5137,0;-2.5994,-.5016,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3332,2.5009,0;-5.2051,3.0008,0;-3.4699,.0009,0;2.6938,-.3126,0;-3.4671,1.0009,0;-1.732,1.0008,0;2.5653,-2.7201,0;-6.9372,3.0059,0;2.5141,-5.3653,0;4.1614,-4.8302,0;2.8743,-3.6712,0;-7.8047,2.5085,0;-1.7262,-.0042,0;-2.6025,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3332,1.5009,0;-.8675,1.5033,0;-6.0726,2.5034,0;3.2345,-1.977,0;3.1833,-4.6222,0;1.5872,-2.5121,0;-6.9343,4.0059,0;-4.3366,-.4979,0;-8.3021,3.3759,0;-7.3072,1.641,0;-8.6722,2.011,0;-3.0274,4.2497,0;-4.3221,5.006,0;.8677,-.9979,0;-3.0285,2.7503,0;-5.6278,4.2585,0;-.4327,-.2506,0;.868,2.0137,0;-2.6008,-1.0016,0;2.1426,-5.0308,0;2.8857,-5.6999,0;2.1795,-5.7369,0;4.0574,-5.3193,0;4.2654,-4.3411,0;4.6505,-4.9342,0;2.3988,-3.8256,0;3.3498,-3.5167,0;2.8483,1.7923,0;-4.7662,1.2509,0;-.8689,2.0033,0;-6.0741,2.0034,0;3.7236,-2.081,0;

Duplicates CHEMBL5195185_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195185_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195185_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195185_p0.sdf

Formula	C₂₃H₂₁Cl₄N₉O₂
MW	597.29
InChIKey	FQCZNDONBCUOTC-DJGOAKCKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.8
logP	5.5943
PSA	139.96
MR	151.343
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.03135
PM7_Total_Energy_ev	-6440.226
PM7_Electronic_Energy_ev	-58089.02713
PM7_Dipole_Debye	7.93479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	527.57
PM7_COSMO_Volue_cubic_ang	635.8
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	7.314
PM7_Global_Hardness_ev	3.657
PM7_Global_Softness_ev	0.27344818156959255
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-0.91425
PM7_Electrophilicity_ev	3.197552091878589
OPENEYE_Name	2,2,2-trichloro-~{N}-[2-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1~{H}-indazol-6-yl]amino]pyrimidin-4-yl]amino]phenyl]acetamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN(C)C)Cl)NC(=O)C(Cl)(Cl)Cl
Canonical_SMILES	CN(CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1NC(=O)C(Cl)(Cl)Cl)Cl)C
InChI	1/C23H21Cl4N9O2/c1-36(2)11-18(37)32-19-13-8-7-12(9-17(13)34-35-19)29-22-28-10-14(24)20(33-22)30-15-5-3-4-6-16(15)31-21(38)23(25,26)27/h3-10H,11H2,1-2H3,(H,31,38)(H2,28,29,30,33)(H2,32,34,35,37)/f/h29-32,34H
InChI_3D	1S/C23H21Cl4N9O2/c1-36(2)11-18(37)32-19-13-8-7-12(9-17(13)34-35-19)29-22-28-10-14(24)20(33-22)30-15-5-3-4-6-16(15)31-21(38)23(25,26)27/h3-10H,11H2,1-2H3,(H,31,38)(H2,28,29,30,33)(H2,32,34,35,37)
AuxInfo	1/1/N:20,21,1,2,4,5,6,3,7,8,22,11,9,14,12,13,10,18,15,16,19,17,23,35,36,37,38,24,29,28,30,31,25,27,26,32,33,34/E:(1,2)(25,26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOClClClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;s7d9;s6d7;d4;d5s12;d8;s9;s14;;;;;;s18;s19;s8d17;d16s17;d15;s10s26;s12s16;s11s17;s13s19;s15s18;s20s21s22;d18;d19;s14;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s27;s28;s29;s30;s31;/rC:-3.4612,4.0009,0;-4.3243,4.506,0;.868,-.4979,0;-3.4612,3.0009,0;-5.1963,4.006,0;;.868,1.5137,0;-2.5994,-.5016,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-4.3332,2.5009,0;-5.2051,3.0008,0;-3.4699,.0009,0;2.6938,-.3126,0;-3.4671,1.0009,0;-1.732,1.0008,0;2.5653,-2.7201,0;-6.9372,3.0059,0;2.5141,-5.3653,0;4.1614,-4.8302,0;2.8743,-3.6712,0;-7.8047,2.5085,0;-1.7262,-.0042,0;-2.6025,1.5033,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3332,1.5009,0;-.8675,1.5033,0;-6.0726,2.5034,0;3.2345,-1.977,0;3.1833,-4.6222,0;1.5872,-2.5121,0;-6.9343,4.0059,0;-4.3366,-.4979,0;-8.3021,3.3759,0;-7.3072,1.641,0;-8.6722,2.011,0;-3.0274,4.2497,0;-4.3221,5.006,0;.8677,-.9979,0;-3.0285,2.7503,0;-5.6278,4.2585,0;-.4327,-.2506,0;.868,2.0137,0;-2.6008,-1.0016,0;2.1426,-5.0308,0;2.8857,-5.6999,0;2.1795,-5.7369,0;4.0574,-5.3193,0;4.2654,-4.3411,0;4.6505,-4.9342,0;2.3988,-3.8256,0;3.3498,-3.5167,0;2.8483,1.7923,0;-4.7662,1.2509,0;-.8689,2.0033,0;-6.0741,2.0034,0;3.7236,-2.081,0;
Duplicates	CHEMBL5195185_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195185_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195185_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195185_p0.sdf