CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195317 (2538018)

Formula C₁₇H₁₆Cl₂F₃N₇O

MW 462.27

InChIKey OPSMVWDXWZVNTD-FZOBDFPQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.3269

PSA 96.76

MR 107.71

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.22727

PM7_Total_Energy_ev -5832.15505

PM7_Electronic_Energy_ev -42763.15583

PM7_Dipole_Debye 5.21069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 428.16

PM7_COSMO_Volue_cubic_ang 474.52

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -5.276

PM7_Electronigativity_ev 5.276

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 3.4340212188502344

OPENEYE_Name 1-(2,6-dichloro-4-pyridyl)-3-[[1-methyl-4-propyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]amino]urea

SMILES c1c(c2c(nn(c2nc1NNC(=O)Nc3cc(nc(c3)Cl)Cl)C)C(F)(F)F)CCC

Canonical_SMILES CCCc1cc(NNC(=O)Nc2cc(Cl)nc(c2)Cl)nc2c1c(nn2C)C(F)(F)F

InChI 1/C17H16Cl2F3N7O/c1-3-4-8-5-12(25-15-13(8)14(17(20,21)22)28-29(15)2)26-27-16(30)23-9-6-10(18)24-11(19)7-9/h5-7H,3-4H2,1-2H3,(H,25,26)(H2,23,24,27,30)/f/h23,26-27H

InChI_3D 1S/C17H16Cl2F3N7O/c1-3-4-8-5-12(25-15-13(8)14(17(20,21)22)28-29(15)2)26-27-16(30)23-9-6-10(18)24-11(19)7-9/h5-7H,3-4H2,1-2H3,(H,25,26)(H2,23,24,27,30)

AuxInfo 1/1/N:13,14,16,15,1,2,3,5,6,10,11,9,4,7,8,12,17,29,30,26,27,28,22,20,19,23,24,18,21,25/E:(6,7)(10,11)(18,19)(20,21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNNNNOFFFClClHHHHHHHHHHHHHHHH/rB:;;;d1s4;d2s3;s4;d4;s1;s2;d3;;;;s5;s13s15;s7;d7;s8d9;d10s11;s8s14s18;s6s12;s9;s12s23;d12;s17;s17;s17;s10;s11;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s22;s23;s24;/rC:;-4.3251,-2.5119,0;-5.1947,-1.0106,0;1.736,0,0;.868,.5079,0;-4.3294,-1.5119,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;-2.5974,-1.5094,0;-1.132,2.2579,0;3.0028,-2.2695,0;.868,2.2579,0;-.132,2.2579,0;3.0028,1.262,0;3.2858,-.5036,0;.868,-1.5037,0;-6.0691,-2.5195,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-5.1906,-4.0157,0;-6.9298,-1.013,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;-1.132,1.7579,0;-1.132,2.7579,0;-1.632,2.2579,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;.868,2.7579,0;1.368,2.2579,0;-.132,2.7579,0;-.132,1.7579,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7327,-.5082,0;

Duplicates CHEMBL5195317

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195317.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195317.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195317.sdf

Formula	C₁₇H₁₆Cl₂F₃N₇O
MW	462.27
InChIKey	OPSMVWDXWZVNTD-FZOBDFPQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.3269
PSA	96.76
MR	107.71
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.22727
PM7_Total_Energy_ev	-5832.15505
PM7_Electronic_Energy_ev	-42763.15583
PM7_Dipole_Debye	5.21069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	428.16
PM7_COSMO_Volue_cubic_ang	474.52
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-5.276
PM7_Electronigativity_ev	5.276
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	3.4340212188502344
OPENEYE_Name	1-(2,6-dichloro-4-pyridyl)-3-[[1-methyl-4-propyl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]amino]urea
SMILES	c1c(c2c(nn(c2nc1NNC(=O)Nc3cc(nc(c3)Cl)Cl)C)C(F)(F)F)CCC
Canonical_SMILES	CCCc1cc(NNC(=O)Nc2cc(Cl)nc(c2)Cl)nc2c1c(nn2C)C(F)(F)F
InChI	1/C17H16Cl2F3N7O/c1-3-4-8-5-12(25-15-13(8)14(17(20,21)22)28-29(15)2)26-27-16(30)23-9-6-10(18)24-11(19)7-9/h5-7H,3-4H2,1-2H3,(H,25,26)(H2,23,24,27,30)/f/h23,26-27H
InChI_3D	1S/C17H16Cl2F3N7O/c1-3-4-8-5-12(25-15-13(8)14(17(20,21)22)28-29(15)2)26-27-16(30)23-9-6-10(18)24-11(19)7-9/h5-7H,3-4H2,1-2H3,(H,25,26)(H2,23,24,27,30)
AuxInfo	1/1/N:13,14,16,15,1,2,3,5,6,10,11,9,4,7,8,12,17,29,30,26,27,28,22,20,19,23,24,18,21,25/E:(6,7)(10,11)(18,19)(20,21,22)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNNNNOFFFClClHHHHHHHHHHHHHHHH/rB:;;;d1s4;d2s3;s4;d4;s1;s2;d3;;;;s5;s13s15;s7;d7;s8d9;d10s11;s8s14s18;s6s12;s9;s12s23;d12;s17;s17;s17;s10;s11;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s22;s23;s24;/rC:;-4.3251,-2.5119,0;-5.1947,-1.0106,0;1.736,0,0;.868,.5079,0;-4.3294,-1.5119,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;-2.5974,-1.5094,0;-1.132,2.2579,0;3.0028,-2.2695,0;.868,2.2579,0;-.132,2.2579,0;3.0028,1.262,0;3.2858,-.5036,0;.868,-1.5037,0;-6.0691,-2.5195,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-5.1906,-4.0157,0;-6.9298,-1.013,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;-1.132,1.7579,0;-1.132,2.7579,0;-1.632,2.2579,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;.868,2.7579,0;1.368,2.2579,0;-.132,2.7579,0;-.132,1.7579,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7327,-.5082,0;
Duplicates	CHEMBL5195317
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195317.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195317.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195317.sdf