CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199698_p0 (2542685)

Formula C₁₉H₂₃F₄N₃O

MW 385.41

InChIKey HVHRHDHQHUAOQI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 5.8614

PSA 61.03

MR 95.6834

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.12032

PM7_Total_Energy_ev -5360.41876

PM7_Electronic_Energy_ev -39104.63283

PM7_Dipole_Debye 3.46092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.695

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 385.98

PM7_COSMO_Volue_cubic_ang 453.86

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.695

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -5.4755

PM7_Electronigativity_ev 5.4755

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 3.5526839969190664

OPENEYE_Name (2~{S})-1-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridyl]-3-pyridyl]oxy]-2,4-dimethyl-pentan-2-amine

SMILES c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)N)C(F)F)C(F)F

Canonical_SMILES CC(C[C@@](COc1cnc(cc1C(F)F)c1ccnc(c1)C(F)F)(N)C)C

InChI 1/C19H23F4N3O/c1-11(2)8-19(3,24)10-27-16-9-26-14(7-13(16)17(20)21)12-4-5-25-15(6-12)18(22)23/h4-7,9,11,17-18H,8,10,24H2,1-3H3

InChI_3D 1S/C19H23F4N3O/c1-11(2)8-19(3,24)10-27-16-9-26-14(7-13(16)17(20)21)12-4-5-25-15(6-12)18(22)23/h4-7,9,11,17-18H,8,10,24H2,1-3H3/t19-/m0/s1

AuxInfo 1/0/N:11,12,13,1,4,2,3,14,5,15,18,6,7,9,10,8,16,17,19,24,25,26,27,22,21,20,23/E:(1,2)(20,21)(22,23)/rA:50cCCCCCCCCCCCCCCCCCCCNNNOFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;d5s7;s3s6;s2;;;;;;s7;s10;s11s12s14;s13s14s15;s5d9;s4d10;s19;s8s15;s16;s16;s17;s17;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;.8631,-2.5051,0;;-.8721,-2.5001,0;-.0089,-3.0051,0;0,-1,0;.8675,1.5027,0;3.5857,-3.7889,0;3.2257,-2.4213,0;2.5781,-5.5165,0;2.2181,-4.1489,0;.8505,-4.5089,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.7219,-3.2851,0;1.7143,-5.0127,0;.872,-1.5,0;0,2.0104,0;1.2105,-5.8766,0;-.0133,-4.0051,0;-1.2421,-3.865,0;-2.237,-2.13,0;1.2376,2.8676,0;2.2324,1.1326,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;1.2946,-2.7577,0;3.3338,-4.2208,0;3.8376,-3.357,0;4.0176,-4.0408,0;3.6576,-2.6732,0;2.7938,-2.1694,0;3.4776,-1.9894,0;2.3262,-5.9485,0;2.83,-5.0846,0;3.01,-5.7685,0;1.7862,-3.897,0;2.65,-4.4008,0;.5986,-4.9408,0;1.1024,-4.077,0;-2.1733,-3.2462,0;2.1687,2.2489,0;2.29,-3.0332,0;1.4586,-6.3107,0;.7105,-5.8744,0;

Duplicates CHEMBL5199698_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199698_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199698_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199698_p0.sdf

Formula	C₁₉H₂₃F₄N₃O
MW	385.41
InChIKey	HVHRHDHQHUAOQI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	5.8614
PSA	61.03
MR	95.6834
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.12032
PM7_Total_Energy_ev	-5360.41876
PM7_Electronic_Energy_ev	-39104.63283
PM7_Dipole_Debye	3.46092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.695
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	385.98
PM7_COSMO_Volue_cubic_ang	453.86
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.695
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-5.4755
PM7_Electronigativity_ev	5.4755
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	3.5526839969190664
OPENEYE_Name	(2~{S})-1-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridyl]-3-pyridyl]oxy]-2,4-dimethyl-pentan-2-amine
SMILES	c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)N)C(F)F)C(F)F
Canonical_SMILES	CC(C[C@@](COc1cnc(cc1C(F)F)c1ccnc(c1)C(F)F)(N)C)C
InChI	1/C19H23F4N3O/c1-11(2)8-19(3,24)10-27-16-9-26-14(7-13(16)17(20)21)12-4-5-25-15(6-12)18(22)23/h4-7,9,11,17-18H,8,10,24H2,1-3H3
InChI_3D	1S/C19H23F4N3O/c1-11(2)8-19(3,24)10-27-16-9-26-14(7-13(16)17(20)21)12-4-5-25-15(6-12)18(22)23/h4-7,9,11,17-18H,8,10,24H2,1-3H3/t19-/m0/s1
AuxInfo	1/0/N:11,12,13,1,4,2,3,14,5,15,18,6,7,9,10,8,16,17,19,24,25,26,27,22,21,20,23/E:(1,2)(20,21)(22,23)/rA:50cCCCCCCCCCCCCCCCCCCCNNNOFFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;d5s7;s3s6;s2;;;;;;s7;s10;s11s12s14;s13s14s15;s5d9;s4d10;s19;s8s15;s16;s16;s17;s17;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.872,-1.5,0;-.8675,1.5027,0;.8631,-2.5051,0;;-.8721,-2.5001,0;-.0089,-3.0051,0;0,-1,0;.8675,1.5027,0;3.5857,-3.7889,0;3.2257,-2.4213,0;2.5781,-5.5165,0;2.2181,-4.1489,0;.8505,-4.5089,0;-1.7396,-2.9975,0;1.735,2.0001,0;2.7219,-3.2851,0;1.7143,-5.0127,0;.872,-1.5,0;0,2.0104,0;1.2105,-5.8766,0;-.0133,-4.0051,0;-1.2421,-3.865,0;-2.237,-2.13,0;1.2376,2.8676,0;2.2324,1.1326,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3046,-1.2494,0;-1.3012,1.7514,0;1.2946,-2.7577,0;3.3338,-4.2208,0;3.8376,-3.357,0;4.0176,-4.0408,0;3.6576,-2.6732,0;2.7938,-2.1694,0;3.4776,-1.9894,0;2.3262,-5.9485,0;2.83,-5.0846,0;3.01,-5.7685,0;1.7862,-3.897,0;2.65,-4.4008,0;.5986,-4.9408,0;1.1024,-4.077,0;-2.1733,-3.2462,0;2.1687,2.2489,0;2.29,-3.0332,0;1.4586,-6.3107,0;.7105,-5.8744,0;
Duplicates	CHEMBL5199698_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199698_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199698_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199698_p0.sdf