CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195797 (2538527)

Formula C₁₅H₁₄F₂N₄O₂S

MW 352.36

InChIKey ZLRWWDGGLOPBOT-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.054

PSA 109.37

MR 85.8045

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.04609

PM7_Total_Energy_ev -4472.41316

PM7_Electronic_Energy_ev -32182.57339

PM7_Dipole_Debye 7.02373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 319.68

PM7_COSMO_Volue_cubic_ang 394.05

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.29306250801796

OPENEYE_Name (2~{R})-2-[[6-[(2,3-difluorophenyl)methylsulfanyl]isoxazolo[5,4-d]pyrimidin-4-yl]amino]propan-1-ol

SMILES c1cc(c(c(c1)F)F)CSc2nc(c3cnoc3n2)NC(C)CO

Canonical_SMILES OC[C@H](Nc1nc(SCc2cccc(c2F)F)nc2c1cno2)C

InChI 1/C15H14F2N4O2S/c1-8(6-22)19-13-10-5-18-23-14(10)21-15(20-13)24-7-9-3-2-4-11(16)12(9)17/h2-5,8,22H,6-7H2,1H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C15H14F2N4O2S/c1-8(6-22)19-13-10-5-18-23-14(10)21-15(20-13)24-7-9-3-2-4-11(16)12(9)17/h2-5,8,22H,6-7H2,1H3,(H,19,20,21)/t8-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,14,13,15,6,5,7,8,9,10,11,22,23,16,19,17,18,21,20,24/F:m/rA:38cCCCCCCCCCCCCCCCNNNNOOFFSHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;d6s7;d5;s5;;;s6;;s12s14;d4;s9d11;d10s11;s9s15;s10s16;s14;s7;s8;s11s13;s1;s2;s3;s4;s12;s12;s12;s13;s13;s14;s14;s15;s19;s21;/rC:-1.7499,5.0007,0;-1.7469,4.0007,0;-.8883,5.5083,0;2.6938,-.3125,0;1.736,-.0012,0;-.8734,3.5032,0;-.0148,5.0109,0;-.0029,4.0058,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;-.4987,-1.8811,0;-.8705,2.5032,0;-.8655,-3.2469,0;.0008,-2.7473,0;3.2858,.5023,0;;.868,1.5138,0;.8671,-2.2478,0;2.6938,1.3169,0;-1.7318,-3.7464,0;.8468,5.5185,0;.866,3.5109,0;-.8675,1.5032,0;-2.1844,5.2482,0;-2.1788,3.7488,0;-.8919,6.0083,0;2.8483,-.788,0;-.0656,-1.6313,0;-.9319,-2.1308,0;-.7485,-1.4479,0;-1.3705,2.5018,0;-.3705,2.5047,0;-.6157,-3.68,0;-1.1153,-2.8138,0;.2506,-3.1805,0;1.3,-2.498,0;-1.732,-4.2464,0;

Duplicates CHEMBL5195797

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195797.sdf

Formula	C₁₅H₁₄F₂N₄O₂S
MW	352.36
InChIKey	ZLRWWDGGLOPBOT-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.054
PSA	109.37
MR	85.8045
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.04609
PM7_Total_Energy_ev	-4472.41316
PM7_Electronic_Energy_ev	-32182.57339
PM7_Dipole_Debye	7.02373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	319.68
PM7_COSMO_Volue_cubic_ang	394.05
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.29306250801796
OPENEYE_Name	(2~{R})-2-[[6-[(2,3-difluorophenyl)methylsulfanyl]isoxazolo[5,4-d]pyrimidin-4-yl]amino]propan-1-ol
SMILES	c1cc(c(c(c1)F)F)CSc2nc(c3cnoc3n2)NC(C)CO
Canonical_SMILES	OC[C@H](Nc1nc(SCc2cccc(c2F)F)nc2c1cno2)C
InChI	1/C15H14F2N4O2S/c1-8(6-22)19-13-10-5-18-23-14(10)21-15(20-13)24-7-9-3-2-4-11(16)12(9)17/h2-5,8,22H,6-7H2,1H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C15H14F2N4O2S/c1-8(6-22)19-13-10-5-18-23-14(10)21-15(20-13)24-7-9-3-2-4-11(16)12(9)17/h2-5,8,22H,6-7H2,1H3,(H,19,20,21)/t8-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,14,13,15,6,5,7,8,9,10,11,22,23,16,19,17,18,21,20,24/F:m/rA:38cCCCCCCCCCCCCCCCNNNNOOFFSHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d3;d6s7;d5;s5;;;s6;;s12s14;d4;s9d11;d10s11;s9s15;s10s16;s14;s7;s8;s11s13;s1;s2;s3;s4;s12;s12;s12;s13;s13;s14;s14;s15;s19;s21;/rC:-1.7499,5.0007,0;-1.7469,4.0007,0;-.8883,5.5083,0;2.6938,-.3125,0;1.736,-.0012,0;-.8734,3.5032,0;-.0148,5.0109,0;-.0029,4.0058,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;-.4987,-1.8811,0;-.8705,2.5032,0;-.8655,-3.2469,0;.0008,-2.7473,0;3.2858,.5023,0;;.868,1.5138,0;.8671,-2.2478,0;2.6938,1.3169,0;-1.7318,-3.7464,0;.8468,5.5185,0;.866,3.5109,0;-.8675,1.5032,0;-2.1844,5.2482,0;-2.1788,3.7488,0;-.8919,6.0083,0;2.8483,-.788,0;-.0656,-1.6313,0;-.9319,-2.1308,0;-.7485,-1.4479,0;-1.3705,2.5018,0;-.3705,2.5047,0;-.6157,-3.68,0;-1.1153,-2.8138,0;.2506,-3.1805,0;1.3,-2.498,0;-1.732,-4.2464,0;
Duplicates	CHEMBL5195797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195797.sdf