CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194667_p0 (2537299)

Formula C₁₈H₂₂ClF₂N₃O

MW 369.84

InChIKey QHPJIUARPKBLQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

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 4.15

logP 5.5772

PSA 61.03

MR 95.6254

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.89701

PM7_Total_Energy_ev -4559.6048

PM7_Electronic_Energy_ev -34133.39232

PM7_Dipole_Debye 4.68674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.727

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 371.32

PM7_COSMO_Volue_cubic_ang 437.66

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 9.727

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -5.4965

PM7_Electronigativity_ev 5.4965

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 3.5706786727337194

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

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

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

InChI 1/C18H22ClF2N3O/c1-11(2)8-18(3,22)10-25-15-9-24-14(7-13(15)17(20)21)12-4-5-23-16(19)6-12/h4-7,9,11,17H,8,10,22H2,1-3H3

InChI_3D 1S/C18H22ClF2N3O/c1-11(2)8-18(3,22)10-25-15-9-24-14(7-13(15)17(20)21)12-4-5-23-16(19)6-12/h4-7,9,11,17H,8,10,22H2,1-3H3/t18-/m0/s1

AuxInfo 1/0/N:11,12,13,1,4,2,3,14,5,15,17,6,7,9,8,10,16,18,25,23,24,21,20,19,22/E:(1,2)(20,21)/rA:47cCCCCCCCCCCCCCCCCCCNNNOFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;d5s7;s3s6;s2;;;;;;s7;s11s12s14;s13s14s15;s5d9;s4d10;s18;s8s15;s16;s16;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s21;s21;/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;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;1.735,2.0001,0;-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;2.29,-3.0332,0;1.4586,-6.3107,0;.7105,-5.8744,0;

Duplicates CHEMBL5194667_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194667_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194667_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194667_p0.sdf

Formula	C₁₈H₂₂ClF₂N₃O
MW	369.84
InChIKey	QHPJIUARPKBLQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
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	4.15
logP	5.5772
PSA	61.03
MR	95.6254
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.89701
PM7_Total_Energy_ev	-4559.6048
PM7_Electronic_Energy_ev	-34133.39232
PM7_Dipole_Debye	4.68674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.727
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	371.32
PM7_COSMO_Volue_cubic_ang	437.66
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	9.727
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-5.4965
PM7_Electronigativity_ev	5.4965
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	3.5706786727337194
OPENEYE_Name	(2~{S})-1-[[6-(2-chloro-4-pyridyl)-4-(difluoromethyl)-3-pyridyl]oxy]-2,4-dimethyl-pentan-2-amine
SMILES	c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)N)C(F)F)Cl
Canonical_SMILES	CC(C[C@@](COc1cnc(cc1C(F)F)c1ccnc(c1)Cl)(N)C)C
InChI	1/C18H22ClF2N3O/c1-11(2)8-18(3,22)10-25-15-9-24-14(7-13(15)17(20)21)12-4-5-23-16(19)6-12/h4-7,9,11,17H,8,10,22H2,1-3H3
InChI_3D	1S/C18H22ClF2N3O/c1-11(2)8-18(3,22)10-25-15-9-24-14(7-13(15)17(20)21)12-4-5-23-16(19)6-12/h4-7,9,11,17H,8,10,22H2,1-3H3/t18-/m0/s1
AuxInfo	1/0/N:11,12,13,1,4,2,3,14,5,15,17,6,7,9,8,10,16,18,25,23,24,21,20,19,22/E:(1,2)(20,21)/rA:47cCCCCCCCCCCCCCCCCCCNNNOFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d2;d3;d5s7;s3s6;s2;;;;;;s7;s11s12s14;s13s14s15;s5d9;s4d10;s18;s8s15;s16;s16;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s21;s21;/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;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;1.735,2.0001,0;-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;2.29,-3.0332,0;1.4586,-6.3107,0;.7105,-5.8744,0;
Duplicates	CHEMBL5194667_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194667_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194667_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194667_p0.sdf