CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190165_p7 (2532336)

Formula C₁₉H₂₁ClF₃N₄O₂

MW 429.85

InChIKey DVCGAUADRZZLFE-HDFZINBINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.7039

PSA 53.61

MR 103.756

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.16043

PM7_Total_Energy_ev -5607.83294

PM7_Electronic_Energy_ev -42281.06976

PM7_Dipole_Debye 23.02551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.222

PM7_LUMO_Energy_ev -4.567

PM7_COSMO_Area_square_ang 395.53

PM7_COSMO_Volue_cubic_ang 465.2

PM7_Electron_Affinity_ev 4.567

PM7_Ionization_Energy_ev 12.222

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -8.3945

PM7_Electronigativity_ev 8.3945

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 9.205438308295232

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

SMILES c1cc(cc(c1c2c3n(nn2)C4C[NH+](CC4OC3)C5CCOCC5)Cl)C(F)(F)F

Canonical_SMILES Clc1cc(ccc1c1nnn2c1CO[C@@H]1[C@@H]2C[N@H+](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/p+1/fC19H21ClF3N4O2/h26H/q+1

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/p+1/t15-,17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNN+OOFFFClHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;6.7431,.8925,0;5.9302,-.6403,0;3.2641,-.4148,0;4.0799,.9981,0;7.6312,.4214,0;6.8182,-1.1113,0;2.5895,.3345,0;5.8971,.3592,0;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;7.6732,-.5828,0;-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;6.4075,1.263,0;7.0502,1.2871,0;5.7757,-1.1158,0;5.4351,-.5702,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;7.7842,.8974,0;8.1266,.3543,0;7.1516,-1.4838,0;6.51,-1.505,0;2.3416,.7687,0;5.7089,.8224,0;3.3882,1.6119,0;4.3399,-.4802,0;

Duplicates CHEMBL5190165_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190165_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190165_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190165_p7.sdf

Formula	C₁₉H₂₁ClF₃N₄O₂
MW	429.85
InChIKey	DVCGAUADRZZLFE-HDFZINBINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.7039
PSA	53.61
MR	103.756
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.16043
PM7_Total_Energy_ev	-5607.83294
PM7_Electronic_Energy_ev	-42281.06976
PM7_Dipole_Debye	23.02551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.222
PM7_LUMO_Energy_ev	-4.567
PM7_COSMO_Area_square_ang	395.53
PM7_COSMO_Volue_cubic_ang	465.2
PM7_Electron_Affinity_ev	4.567
PM7_Ionization_Energy_ev	12.222
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-8.3945
PM7_Electronigativity_ev	8.3945
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	9.205438308295232
OPENEYE_Name	(2~{S},4~{R},6~{S})-10-[2-chloro-4-(trifluoromethyl)phenyl]-4-tetrahydropyran-4-yl-7-oxa-1,11,12-triaza-4-azoniatricyclo[7.3.0.0^{2,6}]dodeca-9,11-diene
SMILES	c1cc(cc(c1c2c3n(nn2)C4C[NH+](CC4OC3)C5CCOCC5)Cl)C(F)(F)F
Canonical_SMILES	Clc1cc(ccc1c1nnn2c1CO[C@@H]1[C@@H]2C[N@H+](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/p+1/fC19H21ClF3N4O2/h26H/q+1
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/p+1/t15-,17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNNN+OOFFFClHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;6.7431,.8925,0;5.9302,-.6403,0;3.2641,-.4148,0;4.0799,.9981,0;7.6312,.4214,0;6.8182,-1.1113,0;2.5895,.3345,0;5.8971,.3592,0;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;7.6732,-.5828,0;-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;6.4075,1.263,0;7.0502,1.2871,0;5.7757,-1.1158,0;5.4351,-.5702,0;3.5141,-.8478,0;2.8596,-.7087,0;4.1322,1.4954,0;4.5799,.9981,0;7.7842,.8974,0;8.1266,.3543,0;7.1516,-1.4838,0;6.51,-1.505,0;2.3416,.7687,0;5.7089,.8224,0;3.3882,1.6119,0;4.3399,-.4802,0;
Duplicates	CHEMBL5190165_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190165_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190165_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190165_p7.sdf