CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187375 (2529280)

Formula C₁₈H₁₂ClF₂N₅

MW 371.78

InChIKey LBSCIFOFCMWXSU-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.8721

PSA 55.63

MR 96.0957

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.76531

PM7_Total_Energy_ev -4499.63402

PM7_Electronic_Energy_ev -31973.4937

PM7_Dipole_Debye 2.47651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -1.472

PM7_COSMO_Area_square_ang 352.83

PM7_COSMO_Volue_cubic_ang 396.01

PM7_Electron_Affinity_ev 1.472

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -5.153

PM7_Electronigativity_ev 5.153

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 3.6068200217332245

OPENEYE_Name ~{N}-(3-chloro-4-fluoro-phenyl)-1-(4-fluorophenyl)-3-methyl-pyrazolo[4,5-d]pyrimidin-7-amine

SMILES c1cc(ccc1n2c3c(c(n2)C)ncnc3Nc4ccc(c(c4)Cl)F)F

Canonical_SMILES Fc1ccc(cc1)n1nc(c2c1c(ncn2)Nc1ccc(c(c1)Cl)F)C

InChI 1/C18H12ClF2N5/c1-10-16-17(26(25-10)13-5-2-11(20)3-6-13)18(23-9-22-16)24-12-4-7-15(21)14(19)8-12/h2-9H,1H3,(H,22,23,24)/f/h24H

InChI_3D 1S/C18H12ClF2N5/c1-10-16-17(26(25-10)13-5-2-11(20)3-6-13)18(23-9-22-16)24-12-4-7-15(21)14(19)8-12/h2-9H,1H3,(H,22,23,24)

AuxInfo 1/1/N:18,4,5,3,1,2,6,7,8,16,13,12,11,15,14,9,10,17,26,24,25,19,20,23,21,22/E:(2,3)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNFFClHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d9;s1d2;s3d7;s4d5;s6;s7d14;s9;s10;s16;d8s9;s8d17;d16;s10s11s21;s12s17;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s23;/rC:1.6954,2.2087,0;3.3454,1.6725,0;-1.7328,1.0012,0;2.006,3.1647,0;3.6561,2.6285,0;-2.601,1.4975,0;-.8675,2.5052,0;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;2.3666,1.4674,0;-.866,1.5,0;2.988,3.3794,0;-2.6025,2.5027,0;-1.7357,3.0116,0;1.8258,-1.8263,0;;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;3.297,4.3305,0;-3.4707,2.9989,0;-1.7372,4.0116,0;1.2064,2.104,0;3.6794,1.3004,0;-1.7321,.5012,0;1.6704,3.5353,0;4.1455,2.731,0;-3.0333,1.2462,0;-.4341,2.7545,0;-1.3007,-1.7643,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;.433,1.25,0;

Duplicates CHEMBL5187375

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187375.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187375.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187375.sdf

Formula	C₁₈H₁₂ClF₂N₅
MW	371.78
InChIKey	LBSCIFOFCMWXSU-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.8721
PSA	55.63
MR	96.0957
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.76531
PM7_Total_Energy_ev	-4499.63402
PM7_Electronic_Energy_ev	-31973.4937
PM7_Dipole_Debye	2.47651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-1.472
PM7_COSMO_Area_square_ang	352.83
PM7_COSMO_Volue_cubic_ang	396.01
PM7_Electron_Affinity_ev	1.472
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-5.153
PM7_Electronigativity_ev	5.153
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	3.6068200217332245
OPENEYE_Name	~{N}-(3-chloro-4-fluoro-phenyl)-1-(4-fluorophenyl)-3-methyl-pyrazolo[4,5-d]pyrimidin-7-amine
SMILES	c1cc(ccc1n2c3c(c(n2)C)ncnc3Nc4ccc(c(c4)Cl)F)F
Canonical_SMILES	Fc1ccc(cc1)n1nc(c2c1c(ncn2)Nc1ccc(c(c1)Cl)F)C
InChI	1/C18H12ClF2N5/c1-10-16-17(26(25-10)13-5-2-11(20)3-6-13)18(23-9-22-16)24-12-4-7-15(21)14(19)8-12/h2-9H,1H3,(H,22,23,24)/f/h24H
InChI_3D	1S/C18H12ClF2N5/c1-10-16-17(26(25-10)13-5-2-11(20)3-6-13)18(23-9-22-16)24-12-4-7-15(21)14(19)8-12/h2-9H,1H3,(H,22,23,24)
AuxInfo	1/1/N:18,4,5,3,1,2,6,7,8,16,13,12,11,15,14,9,10,17,26,24,25,19,20,23,21,22/E:(2,3)(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNFFClHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d9;s1d2;s3d7;s4d5;s6;s7d14;s9;s10;s16;d8s9;s8d17;d16;s10s11s21;s12s17;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s23;/rC:1.6954,2.2087,0;3.3454,1.6725,0;-1.7328,1.0012,0;2.006,3.1647,0;3.6561,2.6285,0;-2.601,1.4975,0;-.8675,2.5052,0;-.868,-1.5137,0;.868,-1.515,0;.868,-.5079,0;2.3666,1.4674,0;-.866,1.5,0;2.988,3.3794,0;-2.6025,2.5027,0;-1.7357,3.0116,0;1.8258,-1.8263,0;;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-.1969,0;0,1,0;3.297,4.3305,0;-3.4707,2.9989,0;-1.7372,4.0116,0;1.2064,2.104,0;3.6794,1.3004,0;-1.7321,.5012,0;1.6704,3.5353,0;4.1455,2.731,0;-3.0333,1.2462,0;-.4341,2.7545,0;-1.3007,-1.7643,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;.433,1.25,0;
Duplicates	CHEMBL5187375
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187375.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187375.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187375.sdf