CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185012_p0 (2526765)

Formula C₁₉H₁₆ClF₃N₄S

MW 424.87

InChIKey FXRLQMMFHNENSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

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 4.61

logP 5.3649

PSA 69.29

MR 111.722

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.23041

PM7_Total_Energy_ev -5134.84221

PM7_Electronic_Energy_ev -37977.46773

PM7_Dipole_Debye 4.07997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -1.437

PM7_COSMO_Area_square_ang 385.98

PM7_COSMO_Volue_cubic_ang 445.18

PM7_Electron_Affinity_ev 1.437

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 7.418

PM7_Global_Hardness_ev 3.709

PM7_Global_Softness_ev 0.26961445133459155

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -0.92725

PM7_Electrophilicity_ev 3.56987274197897

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

SMILES c1c2c(ncnc2sc1c3cc(cc(c3)Cl)C(F)(F)F)N4CC5CCC(C4)N5

Canonical_SMILES Clc1cc(cc(c1)C(F)(F)F)c1cc2c(s1)ncnc2N1C[C@@H]2CC[C@H](C1)N2

InChI 1/C19H16ClF3N4S/c20-12-4-10(3-11(5-12)19(21,22)23)16-6-15-17(24-9-25-18(15)28-16)27-7-13-1-2-14(8-27)26-13/h3-6,9,13-14,26H,1-2,7-8H2

InChI_3D 1S/C19H16ClF3N4S/c20-12-4-10(3-11(5-12)19(21,22)23)16-6-15-17(24-9-25-18(15)28-16)27-7-13-1-2-14(8-27)26-13/h3-6,9,13-14,26H,1-2,7-8H2/t13-,14+

AuxInfo 1/0/N:13,14,2,3,4,1,15,16,5,7,8,9,17,18,6,10,11,12,19,28,24,25,26,20,21,22,23,27/E:(1,2)(7,8)(13,14)(21,22,23)/rA:44cCCCCCCCCCCCCCCCCCCCNNNNFFFSClHHHHHHHHHHHHHHHH/rB:;;;;s1;d2s3;s2d4;d3s4;d1s7;d6;s6;;s13;;;s13s15;s14s16;s8;d5s11;s5d12;s17s18;s11s15s16;s19;s19;s19;s10s12;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;/rC:2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;6.291,.5026,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7871,-.3672,0;5.7947,1.3767,0;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;6.2847,-1.2347,0;;.868,1.5138,0;.925,-2.4031,0;.8675,-1.4978,0;7.1521,-.7371,0;5.4172,-1.7322,0;6.7822,-2.1021,0;2.6938,1.3169,0;6.296,2.242,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;6.791,.5004,0;-.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 CHEMBL5185012_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185012_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185012_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185012_p0.sdf

Formula	C₁₉H₁₆ClF₃N₄S
MW	424.87
InChIKey	FXRLQMMFHNENSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
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	4.61
logP	5.3649
PSA	69.29
MR	111.722
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.23041
PM7_Total_Energy_ev	-5134.84221
PM7_Electronic_Energy_ev	-37977.46773
PM7_Dipole_Debye	4.07997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-1.437
PM7_COSMO_Area_square_ang	385.98
PM7_COSMO_Volue_cubic_ang	445.18
PM7_Electron_Affinity_ev	1.437
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	7.418
PM7_Global_Hardness_ev	3.709
PM7_Global_Softness_ev	0.26961445133459155
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-0.92725
PM7_Electrophilicity_ev	3.56987274197897
OPENEYE_Name	6-[3-chloro-5-(trifluoromethyl)phenyl]-4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]thieno[2,3-d]pyrimidine
SMILES	c1c2c(ncnc2sc1c3cc(cc(c3)Cl)C(F)(F)F)N4CC5CCC(C4)N5
Canonical_SMILES	Clc1cc(cc(c1)C(F)(F)F)c1cc2c(s1)ncnc2N1C[C@@H]2CC[C@H](C1)N2
InChI	1/C19H16ClF3N4S/c20-12-4-10(3-11(5-12)19(21,22)23)16-6-15-17(24-9-25-18(15)28-16)27-7-13-1-2-14(8-27)26-13/h3-6,9,13-14,26H,1-2,7-8H2
InChI_3D	1S/C19H16ClF3N4S/c20-12-4-10(3-11(5-12)19(21,22)23)16-6-15-17(24-9-25-18(15)28-16)27-7-13-1-2-14(8-27)26-13/h3-6,9,13-14,26H,1-2,7-8H2/t13-,14+
AuxInfo	1/0/N:13,14,2,3,4,1,15,16,5,7,8,9,17,18,6,10,11,12,19,28,24,25,26,20,21,22,23,27/E:(1,2)(7,8)(13,14)(21,22,23)/rA:44cCCCCCCCCCCCCCCCCCCCNNNNFFFSClHHHHHHHHHHHHHHHH/rB:;;;;s1;d2s3;s2d4;d3s4;d1s7;d6;s6;;s13;;;s13s15;s14s16;s8;d5s11;s5d12;s17s18;s11s15s16;s19;s19;s19;s10s12;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;/rC:2.6938,-.3125,0;4.7871,-.3629,0;4.7896,1.3722,0;6.291,.5026,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7871,-.3672,0;5.7947,1.3767,0;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;6.2847,-1.2347,0;;.868,1.5138,0;.925,-2.4031,0;.8675,-1.4978,0;7.1521,-.7371,0;5.4172,-1.7322,0;6.7822,-2.1021,0;2.6938,1.3169,0;6.296,2.242,0;2.8483,-.788,0;4.5365,-.7956,0;4.5389,1.8048,0;6.791,.5004,0;-.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	CHEMBL5185012_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185012_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185012_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185012_p0.sdf