CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190165_p0 (2532335)

Formula C₁₉H₂₀ClF₃N₄O₂

MW 428.85

InChIKey DVCGAUADRZZLFE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.4897

PSA 52.41

MR 102.793

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.93198

PM7_Total_Energy_ev -5601.15475

PM7_Electronic_Energy_ev -41796.30638

PM7_Dipole_Debye 5.81739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev -1.227

PM7_COSMO_Area_square_ang 394.48

PM7_COSMO_Volue_cubic_ang 461.04

PM7_Electron_Affinity_ev 1.227

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -5.293

PM7_Electronigativity_ev 5.293

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 3.4451363748155437

OPENEYE_Name (2~{S},4~{R},6~{S})-10-[2-chloro-4-(trifluoromethyl)phenyl]-4-tetrahydropyran-4-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene

SMILES c1cc(cc(c1c2c3n(nn2)C4CN(CC4OC3)C5CCOCC5)Cl)C(F)(F)F

Canonical_SMILES Clc1cc(ccc1c1nnn2c1CO[C@@H]1[C@@H]2CN(C1)C1CCOCC1)C(F)(F)F

InChI 1/C19H20ClF3N4O2/c20-14-7-11(19(21,22)23)1-2-13(14)18-16-10-29-17-9-26(12-3-5-28-6-4-12)8-15(17)27(16)25-24-18/h1-2,7,12,15,17H,3-6,8-10H2

InChI_3D 1S/C19H20ClF3N4O2/c20-14-7-11(19(21,22)23)1-2-13(14)18-16-10-29-17-9-26(12-3-5-28-6-4-12)8-15(17)27(16)25-24-18/h1-2,7,12,15,17H,3-6,8-10H2/t15-,17-/m0/s1

AuxInfo 1/0/N:2,1,10,11,14,15,3,12,13,9,5,17,4,6,16,8,18,7,19,29,26,27,28,20,21,23,22,25,24/E:(3,4)(5,6)(21,22,23)/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOFFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s8;;;;;s10;s11;s12;s10s11;s13s16;s5;s7;d20;s8s16s21;s12s13s17;s9s18;s14s15;s19;s19;s19;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:-.4392,2.6443,0;-1.1856,3.3099,0;-2.3442,2.0183,0;-.6464,1.6607,0;-2.137,3.0019,0;-1.6,1.3427,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;6.6865,-1.0495,0;5.0567,-1.6445,0;3.2641,-.4148,0;4.0799,.9981,0;7.0312,-1.9938,0;5.4014,-2.5888,0;2.5895,.3345,0;5.701,-.8797,0;3.0937,1.2078,0;-2.8804,3.6707,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;6.3904,-2.7682,0;-3.5492,2.9273,0;-2.2115,4.4141,0;-3.6238,4.3396,0;-1.8061,.3642,0;.0358,2.8004,0;-1.0825,3.7992,0;-2.8199,1.8643,0;1.1144,2.2535,0;1.6712,2.5741,0;6.685,-.5495,0;7.1787,-.9617,0;4.6237,-1.8945,0;4.7356,-1.2612,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;7.4635,-1.7425,0;7.3544,-2.3752,0;5.3999,-3.0888,0;4.9089,-2.6751,0;2.3416,.7687,0;5.871,-.4095,0;3.3882,1.6119,0;

Duplicates CHEMBL5190165_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190165_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190165_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190165_p0.sdf

Formula	C₁₉H₂₀ClF₃N₄O₂
MW	428.85
InChIKey	DVCGAUADRZZLFE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.4897
PSA	52.41
MR	102.793
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.93198
PM7_Total_Energy_ev	-5601.15475
PM7_Electronic_Energy_ev	-41796.30638
PM7_Dipole_Debye	5.81739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	-1.227
PM7_COSMO_Area_square_ang	394.48
PM7_COSMO_Volue_cubic_ang	461.04
PM7_Electron_Affinity_ev	1.227
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-5.293
PM7_Electronigativity_ev	5.293
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	3.4451363748155437
OPENEYE_Name	(2~{S},4~{R},6~{S})-10-[2-chloro-4-(trifluoromethyl)phenyl]-4-tetrahydropyran-4-yl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1cc(cc(c1c2c3n(nn2)C4CN(CC4OC3)C5CCOCC5)Cl)C(F)(F)F
Canonical_SMILES	Clc1cc(ccc1c1nnn2c1CO[C@@H]1[C@@H]2CN(C1)C1CCOCC1)C(F)(F)F
InChI	1/C19H20ClF3N4O2/c20-14-7-11(19(21,22)23)1-2-13(14)18-16-10-29-17-9-26(12-3-5-28-6-4-12)8-15(17)27(16)25-24-18/h1-2,7,12,15,17H,3-6,8-10H2
InChI_3D	1S/C19H20ClF3N4O2/c20-14-7-11(19(21,22)23)1-2-13(14)18-16-10-29-17-9-26(12-3-5-28-6-4-12)8-15(17)27(16)25-24-18/h1-2,7,12,15,17H,3-6,8-10H2/t15-,17-/m0/s1
AuxInfo	1/0/N:2,1,10,11,14,15,3,12,13,9,5,17,4,6,16,8,18,7,19,29,26,27,28,20,21,23,22,25,24/E:(3,4)(5,6)(21,22,23)/rA:49cCCCCCCCCCCCCCCCCCCCNNNNOOFFFClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s8;;;;;s10;s11;s12;s10s11;s13s16;s5;s7;d20;s8s16s21;s12s13s17;s9s18;s14s15;s19;s19;s19;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:-.4392,2.6443,0;-1.1856,3.3099,0;-2.3442,2.0183,0;-.6464,1.6607,0;-2.137,3.0019,0;-1.6,1.3427,0;.0999,.9951,0;1.077,1.2078,0;1.584,2.0818,0;6.6865,-1.0495,0;5.0567,-1.6445,0;3.2641,-.4148,0;4.0799,.9981,0;7.0312,-1.9938,0;5.4014,-2.5888,0;2.5895,.3345,0;5.701,-.8797,0;3.0937,1.2078,0;-2.8804,3.6707,0;;.9156,-.4022,0;1.5812,.3442,0;4.1854,-.0047,0;2.5923,2.0818,0;6.3904,-2.7682,0;-3.5492,2.9273,0;-2.2115,4.4141,0;-3.6238,4.3396,0;-1.8061,.3642,0;.0358,2.8004,0;-1.0825,3.7992,0;-2.8199,1.8643,0;1.1144,2.2535,0;1.6712,2.5741,0;6.685,-.5495,0;7.1787,-.9617,0;4.6237,-1.8945,0;4.7356,-1.2612,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;7.4635,-1.7425,0;7.3544,-2.3752,0;5.3999,-3.0888,0;4.9089,-2.6751,0;2.3416,.7687,0;5.871,-.4095,0;3.3882,1.6119,0;
Duplicates	CHEMBL5190165_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190165_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190165_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190165_p0.sdf