CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194195_p0 (2536779)

Formula C₁₉H₂₅F₂N₃O

MW 349.43

InChIKey VYPORTDNBOGDIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 7

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 3.4

logP 5.2322

PSA 61.03

MR 95.5814

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.27565

PM7_Total_Energy_ev -4456.3156

PM7_Electronic_Energy_ev -33053.52814

PM7_Dipole_Debye 5.84335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 380.17

PM7_COSMO_Volue_cubic_ang 439.52

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -5.1545

PM7_Electronigativity_ev 5.1545

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 3.182281740328183

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

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

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

InChI 1/C19H25F2N3O/c1-12(2)9-19(4,22)11-25-17-10-24-15(7-13(17)3)14-5-6-23-16(8-14)18(20)21/h5-8,10,12,18H,9,11,22H2,1-4H3

InChI_3D 1S/C19H25F2N3O/c1-12(2)9-19(4,22)11-25-17-10-24-15(7-13(17)3)14-5-6-23-16(8-14)18(20)21/h5-8,10,12,18H,9,11,22H2,1-4H3/t19-/m0/s1

AuxInfo 1/0/N:12,13,11,14,1,4,3,2,15,5,16,18,7,6,9,10,8,17,19,24,25,22,21,20,23/E:(1,2)(20,21)/rA:50cCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;d5s7;s3s6;s2;s7;;;;;;s10;s12s13s15;s14s15s16;s5d9;s4d10;s19;s8s16;s17;s17;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;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;1.7396,-2.9975,0;-2.9381,-6.8842,0;-4.3057,-6.5242,0;-2.2181,-4.1489,0;-2.5781,-5.5165,0;-.8505,-4.5089,0;1.735,2.0001,0;-3.4419,-6.0204,0;-1.7143,-5.0127,0;-.872,-1.5,0;0,2.0104,0;-1.2105,-5.8766,0;.0133,-4.0051,0;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;1.4908,-3.4313,0;1.9883,-2.5638,0;2.1733,-3.2462,0;-3.37,-7.1361,0;-2.5062,-6.6323,0;-2.6862,-7.3161,0;-4.5576,-6.0923,0;-4.0538,-6.9561,0;-4.7376,-6.7761,0;-1.7862,-3.897,0;-2.65,-4.4008,0;-2.47,-3.717,0;-2.3262,-5.9485,0;-2.83,-5.0846,0;-.5986,-4.9408,0;-1.1024,-4.077,0;2.1687,2.2489,0;-3.6938,-5.5884,0;-1.4586,-6.3107,0;-.7105,-5.8744,0;

Duplicates CHEMBL5194195_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194195_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194195_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194195_p0.sdf

Formula	C₁₉H₂₅F₂N₃O
MW	349.43
InChIKey	VYPORTDNBOGDIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	7
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	3.4
logP	5.2322
PSA	61.03
MR	95.5814
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.27565
PM7_Total_Energy_ev	-4456.3156
PM7_Electronic_Energy_ev	-33053.52814
PM7_Dipole_Debye	5.84335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	380.17
PM7_COSMO_Volue_cubic_ang	439.52
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-5.1545
PM7_Electronigativity_ev	5.1545
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	3.182281740328183
OPENEYE_Name	(2~{S})-1-[[6-[2-(difluoromethyl)-4-pyridyl]-4-methyl-3-pyridyl]oxy]-2,4-dimethyl-pentan-2-amine
SMILES	c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)N)C)C(F)F
Canonical_SMILES	CC(C[C@@](COc1cnc(cc1C)c1ccnc(c1)C(F)F)(N)C)C
InChI	1/C19H25F2N3O/c1-12(2)9-19(4,22)11-25-17-10-24-15(7-13(17)3)14-5-6-23-16(8-14)18(20)21/h5-8,10,12,18H,9,11,22H2,1-4H3
InChI_3D	1S/C19H25F2N3O/c1-12(2)9-19(4,22)11-25-17-10-24-15(7-13(17)3)14-5-6-23-16(8-14)18(20)21/h5-8,10,12,18H,9,11,22H2,1-4H3/t19-/m0/s1
AuxInfo	1/0/N:12,13,11,14,1,4,3,2,15,5,16,18,7,6,9,10,8,17,19,24,25,22,21,20,23/E:(1,2)(20,21)/rA:50cCCCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;d5s7;s3s6;s2;s7;;;;;;s10;s12s13s15;s14s15s16;s5d9;s4d10;s19;s8s16;s17;s17;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;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;1.7396,-2.9975,0;-2.9381,-6.8842,0;-4.3057,-6.5242,0;-2.2181,-4.1489,0;-2.5781,-5.5165,0;-.8505,-4.5089,0;1.735,2.0001,0;-3.4419,-6.0204,0;-1.7143,-5.0127,0;-.872,-1.5,0;0,2.0104,0;-1.2105,-5.8766,0;.0133,-4.0051,0;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;1.4908,-3.4313,0;1.9883,-2.5638,0;2.1733,-3.2462,0;-3.37,-7.1361,0;-2.5062,-6.6323,0;-2.6862,-7.3161,0;-4.5576,-6.0923,0;-4.0538,-6.9561,0;-4.7376,-6.7761,0;-1.7862,-3.897,0;-2.65,-4.4008,0;-2.47,-3.717,0;-2.3262,-5.9485,0;-2.83,-5.0846,0;-.5986,-4.9408,0;-1.1024,-4.077,0;2.1687,2.2489,0;-3.6938,-5.5884,0;-1.4586,-6.3107,0;-.7105,-5.8744,0;
Duplicates	CHEMBL5194195_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194195_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194195_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194195_p0.sdf