CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193355_p7 (2535841)

Formula C₁₉H₂₁ClF₂NO

MW 352.83

InChIKey HTXSRHRIHFJJHY-VDUWNUABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 4.9515

PSA 13.67

MR 96.4077

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.3759

PM7_Total_Energy_ev -4289.86099

PM7_Electronic_Energy_ev -30866.42063

PM7_Dipole_Debye 10.76844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.94

PM7_LUMO_Energy_ev -4.276

PM7_COSMO_Area_square_ang 365.57

PM7_COSMO_Volue_cubic_ang 412.53

PM7_Electron_Affinity_ev 4.276

PM7_Ionization_Energy_ev 11.94

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -8.108

PM7_Electronigativity_ev 8.108

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 8.577722338204593

OPENEYE_Name (1~{S},3~{S})-1-[(4-chloro-2-fluoro-phenyl)methyl]-3-[(3-fluorophenyl)methoxy]piperidin-1-ium

SMILES c1cc(cc(c1)F)COC2CCC[NH+](C2)Cc3ccc(cc3F)Cl

Canonical_SMILES Clc1ccc(c(c1)F)C[N@@H+]1CCC[C@@H](C1)OCc1cccc(c1)F

InChI 1/C19H20ClF2NO/c20-16-7-6-15(19(22)10-16)11-23-8-2-5-18(12-23)24-13-14-3-1-4-17(21)9-14/h1,3-4,6-7,9-10,18H,2,5,8,11-13H2/p+1/fC19H21ClF2NO/h23H/q+1

InChI_3D 1S/C19H20ClF2NO/c20-16-7-6-15(19(22)10-16)11-23-8-2-5-18(12-23)24-13-14-3-1-4-17(21)9-14/h1,3-4,6-7,9-10,18H,2,5,8,11-13H2/p+1/t18-/m0/s1

AuxInfo 1/1/N:1,13,2,4,14,3,5,15,6,7,18,16,19,8,9,12,10,17,11,24,22,23,20,21/F:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OFFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s7d9;s5d7;;s13;s13;;s14s16;s9;s8;s15s16s18;s17s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;/rC:5.8897,2.261,0;4.9055,2.084,0;-2.7558,3.9351,0;6.5362,1.4913,0;-3.4034,4.7038,0;5.2077,.3754,0;-2.0765,5.8217,0;4.5612,1.1451,0;-1.7718,4.1135,0;6.1985,.5446,0;-1.4289,5.0529,0;-3.0671,5.6511,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;6.8416,-.2212,0;-.4442,5.2271,0;-3.7114,6.4158,0;6.0598,2.7312,0;4.5839,2.4669,0;-2.9252,3.4647,0;7.0283,1.5798,0;-3.8954,4.6146,0;5.0355,-.094,0;-1.9051,6.2914,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.6625,.4799,0;3.4898,1.4649,0;.3221,2.3928,0;

Duplicates CHEMBL5193355_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193355_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193355_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193355_p7.sdf

Formula	C₁₉H₂₁ClF₂NO
MW	352.83
InChIKey	HTXSRHRIHFJJHY-VDUWNUABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	4.9515
PSA	13.67
MR	96.4077
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.3759
PM7_Total_Energy_ev	-4289.86099
PM7_Electronic_Energy_ev	-30866.42063
PM7_Dipole_Debye	10.76844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.94
PM7_LUMO_Energy_ev	-4.276
PM7_COSMO_Area_square_ang	365.57
PM7_COSMO_Volue_cubic_ang	412.53
PM7_Electron_Affinity_ev	4.276
PM7_Ionization_Energy_ev	11.94
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-8.108
PM7_Electronigativity_ev	8.108
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	8.577722338204593
OPENEYE_Name	(1~{S},3~{S})-1-[(4-chloro-2-fluoro-phenyl)methyl]-3-[(3-fluorophenyl)methoxy]piperidin-1-ium
SMILES	c1cc(cc(c1)F)COC2CCC[NH+](C2)Cc3ccc(cc3F)Cl
Canonical_SMILES	Clc1ccc(c(c1)F)C[N@@H+]1CCC[C@@H](C1)OCc1cccc(c1)F
InChI	1/C19H20ClF2NO/c20-16-7-6-15(19(22)10-16)11-23-8-2-5-18(12-23)24-13-14-3-1-4-17(21)9-14/h1,3-4,6-7,9-10,18H,2,5,8,11-13H2/p+1/fC19H21ClF2NO/h23H/q+1
InChI_3D	1S/C19H20ClF2NO/c20-16-7-6-15(19(22)10-16)11-23-8-2-5-18(12-23)24-13-14-3-1-4-17(21)9-14/h1,3-4,6-7,9-10,18H,2,5,8,11-13H2/p+1/t18-/m0/s1
AuxInfo	1/1/N:1,13,2,4,14,3,5,15,6,7,18,16,19,8,9,12,10,17,11,24,22,23,20,21/F:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OFFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s7d9;s5d7;;s13;s13;;s14s16;s9;s8;s15s16s18;s17s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;/rC:5.8897,2.261,0;4.9055,2.084,0;-2.7558,3.9351,0;6.5362,1.4913,0;-3.4034,4.7038,0;5.2077,.3754,0;-2.0765,5.8217,0;4.5612,1.1451,0;-1.7718,4.1135,0;6.1985,.5446,0;-1.4289,5.0529,0;-3.0671,5.6511,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1275,3.3488,0;3.5762,.9724,0;0,2.0104,0;2.5912,.7997,0;6.8416,-.2212,0;-.4442,5.2271,0;-3.7114,6.4158,0;6.0598,2.7312,0;4.5839,2.4669,0;-2.9252,3.4647,0;7.0283,1.5798,0;-3.8954,4.6146,0;5.0355,-.094,0;-1.9051,6.2914,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.6625,.4799,0;3.4898,1.4649,0;.3221,2.3928,0;
Duplicates	CHEMBL5193355_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193355_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193355_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193355_p7.sdf