CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198803 (2541739)

Formula C₂₄H₂₁ClF₂N₈O

MW 510.94

InChIKey XBECBNDKUCTBRN-KMZMRBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 5.4874

PSA 105.57

MR 132.698

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.50543

PM7_Total_Energy_ev -6211.18361

PM7_Electronic_Energy_ev -52433.92414

PM7_Dipole_Debye 4.17913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 487.71

PM7_COSMO_Volue_cubic_ang 550.46

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 3.063873388829216

OPENEYE_Name ~{N}4-(5-chloro-1~{H}-indazol-3-yl)-~{N}6-[(2,4-difluorophenyl)methyl]-1-tetrahydropyran-4-yl-pyrazolo[5,4-d]pyrimidine-4,6-diamine

SMILES c1cc(cc(c1CNc2nc3c(cnn3C4CCOCC4)c(n2)Nc5c6cc(ccc6[nH]n5)Cl)F)F

Canonical_SMILES Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c3c2cc(Cl)cc3)c2c(n1)n(nc2)C1CCOCC1

InChI 1/C24H21ClF2N8O/c25-14-2-4-20-17(9-14)22(34-33-20)30-21-18-12-29-35(16-5-7-36-8-6-16)23(18)32-24(31-21)28-11-13-1-3-15(26)10-19(13)27/h1-4,9-10,12,16H,5-8,11H2,(H3,28,30,31,32,33,34)/f/h28,30,33H

InChI_3D 1S/C24H21ClF2N8O/c25-14-2-4-20-17(9-14)22(34-33-20)30-21-18-12-29-35(16-5-7-36-8-6-16)23(18)32-24(31-21)28-11-13-1-3-15(26)10-19(13)27/h1-4,9-10,12,16H,5-8,11H2,(H3,28,30,31,32,33,34)

AuxInfo 1/1/N:1,4,3,2,19,20,21,22,5,6,24,7,10,14,12,23,8,9,13,11,17,16,15,18,36,34,35,32,25,31,27,26,29,28,30,33/E:(5,6)(7,8)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s7;s1;s2d8;s3d6;s6d10;s4d5;d9;s8;s9;;;;s19;s20;s19s20;s10;d7;s15d18;d17s18;d16;s11s28;s15s23s25;s16s17;s18s24;s21s22;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s29;s31;s32;/rC:4.7134,1.9153,0;.868,1.5137,0;4.4057,2.8668,0;0,1.0058,0;.868,-.4979,0;6.0551,3.4054,0;3.7938,-3.2985,0;1.736,-.0013,0;4.2972,-2.4263,0;5.697,1.7078,0;1.736,1.0058,0;5.0716,3.6129,0;6.3728,2.4518,0;;5.2823,-2.6357,0;2.6938,-.3126,0;3.9809,-1.4716,0;5.642,-.9374,0;7.543,-5.2809,0;7.2433,-3.5719,0;8.5331,-5.1073,0;8.2334,-3.3983,0;6.9031,-4.5123,0;6.0046,.7563,0;4.4675,-4.0469,0;5.9485,-1.89,0;4.6582,-.7282,0;3.2858,.5022,0;2.6938,1.3168,0;5.3876,-3.6373,0;3.0028,-1.2637,0;6.3122,-.1952,0;8.8833,-4.1651,0;4.7598,4.5631,0;7.3513,2.2453,0;-.8653,-.5012,0;4.3789,1.5437,0;.868,2.0137,0;3.9165,2.97,0;-.4337,1.2545,0;.8677,-.9979,0;6.3881,3.7785,0;3.2965,-3.3507,0;7.1092,-5.5296,0;7.7131,-5.751,0;7.2433,-3.0719,0;6.7509,-3.4856,0;8.5316,-5.6073,0;9.025,-5.1965,0;8.6657,-3.1471,0;8.062,-2.9287,0;6.581,-4.8947,0;6.4803,.9101,0;5.5288,.6025,0;2.8483,1.7923,0;2.6682,-1.6352,0;6.8012,-.2999,0;

Duplicates CHEMBL5198803

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198803.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198803.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198803.sdf

Formula	C₂₄H₂₁ClF₂N₈O
MW	510.94
InChIKey	XBECBNDKUCTBRN-KMZMRBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	5.4874
PSA	105.57
MR	132.698
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.50543
PM7_Total_Energy_ev	-6211.18361
PM7_Electronic_Energy_ev	-52433.92414
PM7_Dipole_Debye	4.17913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	487.71
PM7_COSMO_Volue_cubic_ang	550.46
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	3.063873388829216
OPENEYE_Name	~{N}4-(5-chloro-1~{H}-indazol-3-yl)-~{N}6-[(2,4-difluorophenyl)methyl]-1-tetrahydropyran-4-yl-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILES	c1cc(cc(c1CNc2nc3c(cnn3C4CCOCC4)c(n2)Nc5c6cc(ccc6[nH]n5)Cl)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CNc1nc(Nc2n[nH]c3c2cc(Cl)cc3)c2c(n1)n(nc2)C1CCOCC1
InChI	1/C24H21ClF2N8O/c25-14-2-4-20-17(9-14)22(34-33-20)30-21-18-12-29-35(16-5-7-36-8-6-16)23(18)32-24(31-21)28-11-13-1-3-15(26)10-19(13)27/h1-4,9-10,12,16H,5-8,11H2,(H3,28,30,31,32,33,34)/f/h28,30,33H
InChI_3D	1S/C24H21ClF2N8O/c25-14-2-4-20-17(9-14)22(34-33-20)30-21-18-12-29-35(16-5-7-36-8-6-16)23(18)32-24(31-21)28-11-13-1-3-15(26)10-19(13)27/h1-4,9-10,12,16H,5-8,11H2,(H3,28,30,31,32,33,34)
AuxInfo	1/1/N:1,4,3,2,19,20,21,22,5,6,24,7,10,14,12,23,8,9,13,11,17,16,15,18,36,34,35,32,25,31,27,26,29,28,30,33/E:(5,6)(7,8)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s7;s1;s2d8;s3d6;s6d10;s4d5;d9;s8;s9;;;;s19;s20;s19s20;s10;d7;s15d18;d17s18;d16;s11s28;s15s23s25;s16s17;s18s24;s21s22;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s29;s31;s32;/rC:4.7134,1.9153,0;.868,1.5137,0;4.4057,2.8668,0;0,1.0058,0;.868,-.4979,0;6.0551,3.4054,0;3.7938,-3.2985,0;1.736,-.0013,0;4.2972,-2.4263,0;5.697,1.7078,0;1.736,1.0058,0;5.0716,3.6129,0;6.3728,2.4518,0;;5.2823,-2.6357,0;2.6938,-.3126,0;3.9809,-1.4716,0;5.642,-.9374,0;7.543,-5.2809,0;7.2433,-3.5719,0;8.5331,-5.1073,0;8.2334,-3.3983,0;6.9031,-4.5123,0;6.0046,.7563,0;4.4675,-4.0469,0;5.9485,-1.89,0;4.6582,-.7282,0;3.2858,.5022,0;2.6938,1.3168,0;5.3876,-3.6373,0;3.0028,-1.2637,0;6.3122,-.1952,0;8.8833,-4.1651,0;4.7598,4.5631,0;7.3513,2.2453,0;-.8653,-.5012,0;4.3789,1.5437,0;.868,2.0137,0;3.9165,2.97,0;-.4337,1.2545,0;.8677,-.9979,0;6.3881,3.7785,0;3.2965,-3.3507,0;7.1092,-5.5296,0;7.7131,-5.751,0;7.2433,-3.0719,0;6.7509,-3.4856,0;8.5316,-5.6073,0;9.025,-5.1965,0;8.6657,-3.1471,0;8.062,-2.9287,0;6.581,-4.8947,0;6.4803,.9101,0;5.5288,.6025,0;2.8483,1.7923,0;2.6682,-1.6352,0;6.8012,-.2999,0;
Duplicates	CHEMBL5198803
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198803.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198803.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198803.sdf