CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194035_p0 (2536599)

Formula C₂₅H₂₈ClN₉O₂

MW 522.01

InChIKey RZJQSABPXWHAAQ-JGEUADIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 2

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 2.54

logP 4.7433

PSA 139.96

MR 145.214

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.18464

PM7_Total_Energy_ev -5980.09297

PM7_Electronic_Energy_ev -55212.68926

PM7_Dipole_Debye 7.86543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 518.1

PM7_COSMO_Volue_cubic_ang 607.19

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.377

PM7_Global_Hardness_ev 3.6885

PM7_Global_Softness_ev 0.27111291853056796

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -0.922125

PM7_Electrophilicity_ev 3.1395087772807373

OPENEYE_Name 2-[[5-chloro-2-[[3-[[2-(diethylamino)acetyl]amino]-1~{H}-indazol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

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

Canonical_SMILES CCN(CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl)CC

InChI 1/C25H28ClN9O2/c1-4-35(5-2)14-21(36)31-22-16-11-10-15(12-20(16)33-34-22)29-25-28-13-18(26)23(32-25)30-19-9-7-6-8-17(19)24(37)27-3/h6-13H,4-5,14H2,1-3H3,(H,27,37)(H2,28,29,30,32)(H2,31,33,34,36)/f/h27,29-31,33H

InChI_3D 1S/C25H28ClN9O2/c1-4-35(5-2)14-21(36)31-22-16-11-10-15(12-20(16)33-34-22)29-25-28-13-18(26)23(32-25)30-19-9-7-6-8-17(19)24(37)27-3/h6-13H,4-5,14H2,1-3H3,(H,27,37)(H2,28,29,30,32)(H2,31,33,34,36)

AuxInfo 1/1/N:20,21,22,24,25,1,2,4,5,6,3,7,8,23,12,9,10,14,13,11,19,15,16,18,17,37,33,26,31,30,32,27,29,28,34,36,35/E:(1,2)(4,5)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s7d9;s6d7;d5s10;d8;s9;s14;;s10;;;;;s19;s20;s21;s8d17;d16s17;d15;s11s28;s13s16;s12s17;s15s19;s18s22;s23s24s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;s33;/rC:-5.8306,-3.406,0;-5.8393,-2.406,0;.868,-.4979,0;-4.9631,-3.9035,0;-4.9717,-1.8984,0;;.868,1.5137,0;-3.4668,.9907,0;1.736,-.0013,0;-4.0955,-3.3959,0;1.736,1.0058,0;0,1.0058,0;-4.0954,-2.3907,0;-3.461,-.0144,0;2.6938,-.3126,0;-2.5907,-.5069,0;-1.732,1.0008,0;-3.228,-3.8934,0;2.5653,-2.7201,0;1.8449,-6.1085,0;5.1395,-5.0381,0;-2.3577,-5.3909,0;2.8743,-3.6712,0;2.5141,-5.3653,0;4.1614,-4.8302,0;-2.6024,1.5032,0;-1.7262,-.0043,0;3.2858,.5022,0;2.6938,1.3168,0;-2.5849,-1.5069,0;-.8675,1.5033,0;3.2345,-1.977,0;-3.2252,-4.8934,0;3.1833,-4.6222,0;-2.3634,-3.3909,0;1.5872,-2.5121,0;-4.3234,-.5206,0;-6.2621,-3.6585,0;-6.2741,-2.1591,0;.8677,-.9979,0;-4.9609,-4.4035,0;-4.976,-1.3984,0;-.4327,-.2506,0;.868,2.0137,0;-3.902,1.2369,0;1.4734,-5.7739,0;2.2165,-6.443,0;1.5104,-6.48,0;5.0356,-5.5272,0;5.2435,-4.5491,0;5.6286,-5.1421,0;-2.6065,-5.8246,0;-2.1089,-4.9572,0;-1.924,-5.6397,0;2.3988,-3.8256,0;3.3498,-3.5167,0;2.8857,-5.6999,0;2.1426,-5.0308,0;4.2654,-4.3411,0;4.0574,-5.3193,0;2.8483,1.7923,0;-2.1505,-1.7544,0;-.8689,2.0033,0;3.7236,-2.081,0;-3.6575,-5.1446,0;

Duplicates CHEMBL5194035_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194035_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194035_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194035_p0.sdf

Formula	C₂₅H₂₈ClN₉O₂
MW	522.01
InChIKey	RZJQSABPXWHAAQ-JGEUADIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	2
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	2.54
logP	4.7433
PSA	139.96
MR	145.214
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.18464
PM7_Total_Energy_ev	-5980.09297
PM7_Electronic_Energy_ev	-55212.68926
PM7_Dipole_Debye	7.86543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	518.1
PM7_COSMO_Volue_cubic_ang	607.19
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.377
PM7_Global_Hardness_ev	3.6885
PM7_Global_Softness_ev	0.27111291853056796
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-0.922125
PM7_Electrophilicity_ev	3.1395087772807373
OPENEYE_Name	2-[[5-chloro-2-[[3-[[2-(diethylamino)acetyl]amino]-1~{H}-indazol-6-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN(CC)CC)Cl
Canonical_SMILES	CCN(CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl)CC
InChI	1/C25H28ClN9O2/c1-4-35(5-2)14-21(36)31-22-16-11-10-15(12-20(16)33-34-22)29-25-28-13-18(26)23(32-25)30-19-9-7-6-8-17(19)24(37)27-3/h6-13H,4-5,14H2,1-3H3,(H,27,37)(H2,28,29,30,32)(H2,31,33,34,36)/f/h27,29-31,33H
InChI_3D	1S/C25H28ClN9O2/c1-4-35(5-2)14-21(36)31-22-16-11-10-15(12-20(16)33-34-22)29-25-28-13-18(26)23(32-25)30-19-9-7-6-8-17(19)24(37)27-3/h6-13H,4-5,14H2,1-3H3,(H,27,37)(H2,28,29,30,32)(H2,31,33,34,36)
AuxInfo	1/1/N:20,21,22,24,25,1,2,4,5,6,3,7,8,23,12,9,10,14,13,11,19,15,16,18,17,37,33,26,31,30,32,27,29,28,34,36,35/E:(1,2)(4,5)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d4;s7d9;s6d7;d5s10;d8;s9;s14;;s10;;;;;s19;s20;s21;s8d17;d16s17;d15;s11s28;s13s16;s12s17;s15s19;s18s22;s23s24s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s29;s30;s31;s32;s33;/rC:-5.8306,-3.406,0;-5.8393,-2.406,0;.868,-.4979,0;-4.9631,-3.9035,0;-4.9717,-1.8984,0;;.868,1.5137,0;-3.4668,.9907,0;1.736,-.0013,0;-4.0955,-3.3959,0;1.736,1.0058,0;0,1.0058,0;-4.0954,-2.3907,0;-3.461,-.0144,0;2.6938,-.3126,0;-2.5907,-.5069,0;-1.732,1.0008,0;-3.228,-3.8934,0;2.5653,-2.7201,0;1.8449,-6.1085,0;5.1395,-5.0381,0;-2.3577,-5.3909,0;2.8743,-3.6712,0;2.5141,-5.3653,0;4.1614,-4.8302,0;-2.6024,1.5032,0;-1.7262,-.0043,0;3.2858,.5022,0;2.6938,1.3168,0;-2.5849,-1.5069,0;-.8675,1.5033,0;3.2345,-1.977,0;-3.2252,-4.8934,0;3.1833,-4.6222,0;-2.3634,-3.3909,0;1.5872,-2.5121,0;-4.3234,-.5206,0;-6.2621,-3.6585,0;-6.2741,-2.1591,0;.8677,-.9979,0;-4.9609,-4.4035,0;-4.976,-1.3984,0;-.4327,-.2506,0;.868,2.0137,0;-3.902,1.2369,0;1.4734,-5.7739,0;2.2165,-6.443,0;1.5104,-6.48,0;5.0356,-5.5272,0;5.2435,-4.5491,0;5.6286,-5.1421,0;-2.6065,-5.8246,0;-2.1089,-4.9572,0;-1.924,-5.6397,0;2.3988,-3.8256,0;3.3498,-3.5167,0;2.8857,-5.6999,0;2.1426,-5.0308,0;4.2654,-4.3411,0;4.0574,-5.3193,0;2.8483,1.7923,0;-2.1505,-1.7544,0;-.8689,2.0033,0;3.7236,-2.081,0;-3.6575,-5.1446,0;
Duplicates	CHEMBL5194035_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194035_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194035_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194035_p0.sdf