CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194117_p0 (2536689)

Formula C₁₈H₁₆ClFN₄S

MW 374.86

InChIKey KUHZIDDDXLWVQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.4852

PSA 69.29

MR 106.678

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.92751

PM7_Total_Energy_ev -4079.94126

PM7_Electronic_Energy_ev -30575.38826

PM7_Dipole_Debye 3.86478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 353.33

PM7_COSMO_Volue_cubic_ang 406.78

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 3.4009537905170104

OPENEYE_Name 6-(4-chloro-3-fluoro-phenyl)-4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]thieno[2,3-d]pyrimidine

SMILES c1cc(c(cc1c2cc3c(ncnc3s2)N4CC5CCC(C4)N5)F)Cl

Canonical_SMILES Clc1ccc(cc1F)c1sc2c(c1)c(ncn2)N1C[C@@H]2CC[C@H](C1)N2

InChI 1/C18H16ClFN4S/c19-14-4-1-10(5-15(14)20)16-6-13-17(21-9-22-18(13)25-16)24-7-11-2-3-12(8-24)23-11/h1,4-6,9,11-12,23H,2-3,7-8H2

InChI_3D 1S/C18H16ClFN4S/c19-14-4-1-10(5-15(14)20)16-6-13-17(21-9-22-18(13)25-16)24-7-11-2-3-12(8-24)23-11/h1,4-6,9,11-12,23H,2-3,7-8H2/t11-,12+

AuxInfo 1/0/N:1,13,14,2,4,3,15,16,5,7,17,18,6,9,8,10,11,12,25,23,19,20,21,22,24/E:(2,3)(7,8)(11,12)/rA:41cCCCCCCCCCCCCCCCCCCNNNNFSClHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d4;s4;s2d8;d3s7;d6;s6;;s13;;;s13s15;s14s16;d5s11;s5d12;s17s18;s11s15s16;s8;s10s12;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:4.7832,1.3699,0;5.7884,1.3699,0;2.6938,-.3125,0;4.7834,-.3651,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7886,-.3651,0;6.2962,.5025,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;1.3652,-3.9528,0;.3596,-3.9486,0;1.7339,-1.997,0;-.0037,-1.9986,0;1.7348,-3.0026,0;-.0028,-3.0042,0;;.868,1.5138,0;.925,-2.4031,0;.8675,-1.4978,0;6.286,-1.2325,0;2.6938,1.3169,0;7.2962,.5025,0;4.5326,1.8025,0;6.0371,1.8037,0;2.8483,-.788,0;4.5327,-.7978,0;-.4337,1.2545,0;1.8498,-4.0758,0;1.3022,-4.4488,0;.4192,-4.4451,0;-.1257,-4.0689,0;1.9045,-1.527,0;2.2264,-2.0834,0;-.4961,-2.0854,0;-.1742,-1.5285,0;2.2263,-3.0946,0;-.4944,-3.0955,0;.9406,-1.9033,0;

Duplicates CHEMBL5194117_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194117_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194117_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194117_p0.sdf

Formula	C₁₈H₁₆ClFN₄S
MW	374.86
InChIKey	KUHZIDDDXLWVQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.4852
PSA	69.29
MR	106.678
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.92751
PM7_Total_Energy_ev	-4079.94126
PM7_Electronic_Energy_ev	-30575.38826
PM7_Dipole_Debye	3.86478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	353.33
PM7_COSMO_Volue_cubic_ang	406.78
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	3.4009537905170104
OPENEYE_Name	6-(4-chloro-3-fluoro-phenyl)-4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]thieno[2,3-d]pyrimidine
SMILES	c1cc(c(cc1c2cc3c(ncnc3s2)N4CC5CCC(C4)N5)F)Cl
Canonical_SMILES	Clc1ccc(cc1F)c1sc2c(c1)c(ncn2)N1C[C@@H]2CC[C@H](C1)N2
InChI	1/C18H16ClFN4S/c19-14-4-1-10(5-15(14)20)16-6-13-17(21-9-22-18(13)25-16)24-7-11-2-3-12(8-24)23-11/h1,4-6,9,11-12,23H,2-3,7-8H2
InChI_3D	1S/C18H16ClFN4S/c19-14-4-1-10(5-15(14)20)16-6-13-17(21-9-22-18(13)25-16)24-7-11-2-3-12(8-24)23-11/h1,4-6,9,11-12,23H,2-3,7-8H2/t11-,12+
AuxInfo	1/0/N:1,13,14,2,4,3,15,16,5,7,17,18,6,9,8,10,11,12,25,23,19,20,21,22,24/E:(2,3)(7,8)(11,12)/rA:41cCCCCCCCCCCCCCCCCCCNNNNFSClHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1d4;s4;s2d8;d3s7;d6;s6;;s13;;;s13s15;s14s16;d5s11;s5d12;s17s18;s11s15s16;s8;s10s12;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;/rC:4.7832,1.3699,0;5.7884,1.3699,0;2.6938,-.3125,0;4.7834,-.3651,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7886,-.3651,0;6.2962,.5025,0;3.2858,.5023,0;.868,-.4978,0;1.736,1.0058,0;1.3652,-3.9528,0;.3596,-3.9486,0;1.7339,-1.997,0;-.0037,-1.9986,0;1.7348,-3.0026,0;-.0028,-3.0042,0;;.868,1.5138,0;.925,-2.4031,0;.8675,-1.4978,0;6.286,-1.2325,0;2.6938,1.3169,0;7.2962,.5025,0;4.5326,1.8025,0;6.0371,1.8037,0;2.8483,-.788,0;4.5327,-.7978,0;-.4337,1.2545,0;1.8498,-4.0758,0;1.3022,-4.4488,0;.4192,-4.4451,0;-.1257,-4.0689,0;1.9045,-1.527,0;2.2264,-2.0834,0;-.4961,-2.0854,0;-.1742,-1.5285,0;2.2263,-3.0946,0;-.4944,-3.0955,0;.9406,-1.9033,0;
Duplicates	CHEMBL5194117_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194117_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194117_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194117_p0.sdf