CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108695_p7 (9314)

Formula C₁₉H₁₉ClF₄NO

MW 388.82

InChIKey XBKCYKJENSQQQL-WNTQFPECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 5.1336

PSA 24.67

MR 96.6045

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.09365

PM7_Total_Energy_ev -5195.16771

PM7_Electronic_Energy_ev -36762.04531

PM7_Dipole_Debye 14.67808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.695

PM7_LUMO_Energy_ev -4.291

PM7_COSMO_Area_square_ang 364.06

PM7_COSMO_Volue_cubic_ang 428.49

PM7_Electron_Affinity_ev 4.291

PM7_Ionization_Energy_ev 12.695

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -8.493

PM7_Electronigativity_ev 8.493

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 8.58294252736792

OPENEYE_Name 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-ol

SMILES c1cc(c(cc1C2(CC[NH+](CC2)Cc3ccc(cc3)F)O)C(F)(F)F)Cl

Canonical_SMILES Fc1ccc(cc1)C[N@@H+]1CC[C@](CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl

InChI 1/C19H18ClF4NO/c20-17-6-3-14(11-16(17)19(22,23)24)18(26)7-9-25(10-8-18)12-13-1-4-15(21)5-2-13/h1-6,11,26H,7-10,12H2/p+1/fC19H19ClF4NO/h25H/q+1

InChI_3D 1S/C19H18ClF4NO/c20-17-6-3-14(11-16(17)19(22,23)24)18(26)7-9-25(10-8-18)12-13-1-4-15(21)5-2-13/h1-6,11,26H,7-10,12H2/p+1

AuxInfo 1/1/N:2,3,1,4,5,6,13,14,15,16,7,18,9,8,11,10,12,17,19,26,22,23,24,25,20,21/E:(1,2)(4,5)(7,8)(9,10)(22,23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+OFFFFClHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s7;s4d5;s6d10;;;s13;s14;s8s13s14;s9;s10;s15s16s18;s17;s11;s19;s19;s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;s20;/rC:2.1081,-1.1661,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;-1.7718,4.1135,0;1.4233,-3.0507,0;-3.0671,5.6511,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;-3.7114,6.4158,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;3.2457,-1.849,0;.2853,-2.3657,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates CHEMBL108695_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108695_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108695_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108695_p7.sdf

Formula	C₁₉H₁₉ClF₄NO
MW	388.82
InChIKey	XBKCYKJENSQQQL-WNTQFPECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	5.1336
PSA	24.67
MR	96.6045
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.09365
PM7_Total_Energy_ev	-5195.16771
PM7_Electronic_Energy_ev	-36762.04531
PM7_Dipole_Debye	14.67808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.695
PM7_LUMO_Energy_ev	-4.291
PM7_COSMO_Area_square_ang	364.06
PM7_COSMO_Volue_cubic_ang	428.49
PM7_Electron_Affinity_ev	4.291
PM7_Ionization_Energy_ev	12.695
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-8.493
PM7_Electronigativity_ev	8.493
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	8.58294252736792
OPENEYE_Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-ol
SMILES	c1cc(c(cc1C2(CC[NH+](CC2)Cc3ccc(cc3)F)O)C(F)(F)F)Cl
Canonical_SMILES	Fc1ccc(cc1)C[N@@H+]1CC[C@](CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl
InChI	1/C19H18ClF4NO/c20-17-6-3-14(11-16(17)19(22,23)24)18(26)7-9-25(10-8-18)12-13-1-4-15(21)5-2-13/h1-6,11,26H,7-10,12H2/p+1/fC19H19ClF4NO/h25H/q+1
InChI_3D	1S/C19H18ClF4NO/c20-17-6-3-14(11-16(17)19(22,23)24)18(26)7-9-25(10-8-18)12-13-1-4-15(21)5-2-13/h1-6,11,26H,7-10,12H2/p+1
AuxInfo	1/1/N:2,3,1,4,5,6,13,14,15,16,7,18,9,8,11,10,12,17,19,26,22,23,24,25,20,21/E:(1,2)(4,5)(7,8)(9,10)(22,23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCN+OFFFFClHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s7;s4d5;s6d10;;;s13;s14;s8s13s14;s9;s10;s15s16s18;s17;s11;s19;s19;s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s21;s20;/rC:2.1081,-1.1661,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;-1.7718,4.1135,0;1.4233,-3.0507,0;-3.0671,5.6511,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;-3.7114,6.4158,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;3.2457,-1.849,0;.2853,-2.3657,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	CHEMBL108695_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108695_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108695_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108695_p7.sdf