CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193765_p0 (2536307)

Formula C₂₅H₂₆ClN₉O₂

MW 519.99

InChIKey HWGVUAKXXMAFGN-APVMSTBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 11

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 1.87

logP 4.6341

PSA 139.96

MR 144.417

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.00859

PM7_Total_Energy_ev -5952.16646

PM7_Electronic_Energy_ev -54393.89218

PM7_Dipole_Debye 8.17903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 510.98

PM7_COSMO_Volue_cubic_ang 598.63

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.427

PM7_Global_Hardness_ev 3.7135

PM7_Global_Softness_ev 0.26928773394371885

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -0.928375

PM7_Electrophilicity_ev 3.000285478658947

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN(C)C)Cl)NC(=O)C5CC5

Canonical_SMILES CN(CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1NC(=O)C1CC1)Cl)C

InChI 1/C25H26ClN9O2/c1-35(2)13-21(36)31-22-16-10-9-15(11-20(16)33-34-22)28-25-27-12-17(26)23(32-25)29-18-5-3-4-6-19(18)30-24(37)14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,30,37)(H2,27,28,29,32)(H2,31,33,34,36)/f/h28-31,33H

InChI_3D 1S/C25H26ClN9O2/c1-35(2)13-21(36)31-22-16-10-9-15(11-20(16)33-34-22)28-25-27-12-17(26)23(32-25)29-18-5-3-4-6-19(18)30-24(37)14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,30,37)(H2,27,28,29,32)(H2,31,33,34,36)

AuxInfo 1/1/N:23,24,1,2,4,5,20,21,6,3,7,8,25,22,11,9,14,12,13,10,19,15,16,18,17,37,26,31,30,32,33,27,29,28,34,36,35/E:(1,2)(7,8)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;s7d9;s6d7;d4;d5s12;d8;s9;s14;;;;;s20;s18s20s21;;;s19;s8d17;d16s17;d15;s10s28;s12s16;s11s17;s13s18;s15s19;s23s24s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;s33;/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;-6.9372,3.0059,0;2.5653,-2.7201,0;-8.447,3.2774,0;-8.7921,2.3388,0;-7.8047,2.5085,0;2.5141,-5.3653,0;4.1614,-4.8302,0;2.8743,-3.6712,0;-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;-6.9343,4.0059,0;1.5872,-2.5121,0;-4.3366,-.4979,0;-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;-8.8793,3.5286,0;-8.1246,3.6596,0;-8.7941,1.8388,0;-9.2842,2.4274,0;-7.6354,2.038,0;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 CHEMBL5193765_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193765_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193765_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193765_p0.sdf

Formula	C₂₅H₂₆ClN₉O₂
MW	519.99
InChIKey	HWGVUAKXXMAFGN-APVMSTBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	11
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	1.87
logP	4.6341
PSA	139.96
MR	144.417
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.00859
PM7_Total_Energy_ev	-5952.16646
PM7_Electronic_Energy_ev	-54393.89218
PM7_Dipole_Debye	8.17903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	510.98
PM7_COSMO_Volue_cubic_ang	598.63
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.427
PM7_Global_Hardness_ev	3.7135
PM7_Global_Softness_ev	0.26928773394371885
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-0.928375
PM7_Electrophilicity_ev	3.000285478658947
OPENEYE_Name	~{N}-[2-[[5-chloro-2-[[3-[[2-(dimethylamino)acetyl]amino]-1~{H}-indazol-6-yl]amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc4c(c3)[nH]nc4NC(=O)CN(C)C)Cl)NC(=O)C5CC5
Canonical_SMILES	CN(CC(=O)Nc1n[nH]c2c1ccc(c2)Nc1ncc(c(n1)Nc1ccccc1NC(=O)C1CC1)Cl)C
InChI	1/C25H26ClN9O2/c1-35(2)13-21(36)31-22-16-10-9-15(11-20(16)33-34-22)28-25-27-12-17(26)23(32-25)29-18-5-3-4-6-19(18)30-24(37)14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,30,37)(H2,27,28,29,32)(H2,31,33,34,36)/f/h28-31,33H
InChI_3D	1S/C25H26ClN9O2/c1-35(2)13-21(36)31-22-16-10-9-15(11-20(16)33-34-22)28-25-27-12-17(26)23(32-25)29-18-5-3-4-6-19(18)30-24(37)14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,30,37)(H2,27,28,29,32)(H2,31,33,34,36)
AuxInfo	1/1/N:23,24,1,2,4,5,20,21,6,3,7,8,25,22,11,9,14,12,13,10,19,15,16,18,17,37,26,31,30,32,33,27,29,28,34,36,35/E:(1,2)(7,8)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;s7d9;s6d7;d4;d5s12;d8;s9;s14;;;;;s20;s18s20s21;;;s19;s8d17;d16s17;d15;s10s28;s12s16;s11s17;s13s18;s15s19;s23s24s25;d18;d19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;s31;s32;s33;/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;-6.9372,3.0059,0;2.5653,-2.7201,0;-8.447,3.2774,0;-8.7921,2.3388,0;-7.8047,2.5085,0;2.5141,-5.3653,0;4.1614,-4.8302,0;2.8743,-3.6712,0;-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;-6.9343,4.0059,0;1.5872,-2.5121,0;-4.3366,-.4979,0;-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;-8.8793,3.5286,0;-8.1246,3.6596,0;-8.7941,1.8388,0;-9.2842,2.4274,0;-7.6354,2.038,0;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	CHEMBL5193765_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193765_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193765_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193765_p0.sdf