CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194667_p7 (2537300)

Formula C₁₈H₂₃ClF₂N₃O

MW 370.85

InChIKey QHPJIUARPKBLQQ-BFDHHNMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.1601

PSA 62.65

MR 96.8831

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.37551

PM7_Total_Energy_ev -4566.48858

PM7_Electronic_Energy_ev -34677.92227

PM7_Dipole_Debye 26.78354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.852

PM7_LUMO_Energy_ev -3.832

PM7_COSMO_Area_square_ang 370.94

PM7_COSMO_Volue_cubic_ang 438.4

PM7_Electron_Affinity_ev 3.832

PM7_Ionization_Energy_ev 11.852

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -7.842

PM7_Electronigativity_ev 7.842

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 7.6679506234413966

OPENEYE_Name [(1~{S})-1-[[6-(2-chloro-4-pyridyl)-4-(difluoromethyl)-3-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium

SMILES c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)[NH3+])C(F)F)Cl

Canonical_SMILES CC(C[C@@](COc1cnc(cc1C(F)F)c1ccnc(c1)Cl)([NH3+])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/p+1/fC18H23ClF2N3O/h22H/q+1

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/p+1/t18-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNN+OFFClHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.9457,-5.1565,0;2.9381,-6.8842,0;2.2181,-4.1489,0;2.5781,-5.5165,0;.8505,-4.5089,0;-1.7396,-2.9975,0;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;-1.2421,-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;3.5138,-4.9046,0;4.3776,-5.4084,0;4.1976,-4.7246,0;3.37,-7.1361,0;2.5062,-6.6323,0;2.6862,-7.3161,0;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;-2.1733,-3.2462,0;3.8738,-6.2723,0;1.6424,-6.1285,0;.7786,-5.6247,0;.9586,-6.3085,0;

Duplicates CHEMBL5194667_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194667_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194667_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194667_p7.sdf

Formula	C₁₈H₂₃ClF₂N₃O
MW	370.85
InChIKey	QHPJIUARPKBLQQ-BFDHHNMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.1601
PSA	62.65
MR	96.8831
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.37551
PM7_Total_Energy_ev	-4566.48858
PM7_Electronic_Energy_ev	-34677.92227
PM7_Dipole_Debye	26.78354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.852
PM7_LUMO_Energy_ev	-3.832
PM7_COSMO_Area_square_ang	370.94
PM7_COSMO_Volue_cubic_ang	438.4
PM7_Electron_Affinity_ev	3.832
PM7_Ionization_Energy_ev	11.852
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-7.842
PM7_Electronigativity_ev	7.842
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	7.6679506234413966
OPENEYE_Name	[(1~{S})-1-[[6-(2-chloro-4-pyridyl)-4-(difluoromethyl)-3-pyridyl]oxymethyl]-1,3-dimethyl-butyl]ammonium
SMILES	c1cnc(cc1c2cc(c(cn2)OCC(C)(CC(C)C)[NH3+])C(F)F)Cl
Canonical_SMILES	CC(C[C@@](COc1cnc(cc1C(F)F)c1ccnc(c1)Cl)([NH3+])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/p+1/fC18H23ClF2N3O/h22H/q+1
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/p+1/t18-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCNNN+OFFClHHHHHHHHHHHHHHHHHHHHHHH/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;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;3.9457,-5.1565,0;2.9381,-6.8842,0;2.2181,-4.1489,0;2.5781,-5.5165,0;.8505,-4.5089,0;-1.7396,-2.9975,0;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;-1.2421,-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;3.5138,-4.9046,0;4.3776,-5.4084,0;4.1976,-4.7246,0;3.37,-7.1361,0;2.5062,-6.6323,0;2.6862,-7.3161,0;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;-2.1733,-3.2462,0;3.8738,-6.2723,0;1.6424,-6.1285,0;.7786,-5.6247,0;.9586,-6.3085,0;
Duplicates	CHEMBL5194667_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194667_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194667_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194667_p7.sdf