CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109509_p7 (10215)

Formula C₂₀H₁₉ClF₆NO

MW 438.83

InChIKey OQNPTSUNKXNSTK-IQIAQQAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 50

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 5.79

logP 6.0133

PSA 24.67

MR 101.648

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.0268

PM7_Total_Energy_ev -6249.90342

PM7_Electronic_Energy_ev -43684.8007

PM7_Dipole_Debye 13.35547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.709

PM7_LUMO_Energy_ev -4.614

PM7_COSMO_Area_square_ang 397.04

PM7_COSMO_Volue_cubic_ang 468.71

PM7_Electron_Affinity_ev 4.614

PM7_Ionization_Energy_ev 12.709

PM7_Energy_Gap_ev 8.095

PM7_Global_Hardness_ev 4.0475

PM7_Global_Softness_ev 0.24706609017912293

PM7_Chemical_Potential_ev -8.6615

PM7_Electronigativity_ev 8.6615

PM7_Back_Donation_Energy_ev -1.011875

PM7_Electrophilicity_ev 9.267644502779493

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

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

Canonical_SMILES Clc1ccc(cc1C(F)(F)F)[C@]1(O)CC[N@@H+](CC1)Cc1ccc(cc1)C(F)(F)F

InChI 1/C20H18ClF6NO/c21-17-6-5-15(11-16(17)20(25,26)27)18(29)7-9-28(10-8-18)12-13-1-3-14(4-2-13)19(22,23)24/h1-6,11,29H,7-10,12H2/p+1/fC20H19ClF6NO/h28H/q+1

InChI_3D 1S/C20H18ClF6NO/c21-17-6-5-15(11-16(17)20(25,26)27)18(29)7-9-28(10-8-18)12-13-1-3-14(4-2-13)19(22,23)24/h1-6,11,29H,7-10,12H2/p+1

AuxInfo 1/1/N:2,3,4,5,1,6,13,14,15,16,7,18,9,10,8,11,12,17,19,20,29,23,24,25,26,27,28,21,22/E:(1,2)(3,4)(7,8)(9,10)(22,23,24)(25,26,27)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+OFFFFFFClHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s7;s6d11;;;s13;s14;s8s13s14;s9;s10;s11;s15s16s18;s17;s19;s19;s19;s20;s20;s20;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s22;s21;/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;-3.0671,5.6511,0;1.4233,-3.0507,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-3.7114,6.4158,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;-4.4762,5.7715,0;-2.9466,7.0601,0;-4.3557,7.1806,0;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 CHEMBL109509_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109509_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109509_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109509_p7.sdf

Formula	C₂₀H₁₉ClF₆NO
MW	438.83
InChIKey	OQNPTSUNKXNSTK-IQIAQQAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	50
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	5.79
logP	6.0133
PSA	24.67
MR	101.648
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.0268
PM7_Total_Energy_ev	-6249.90342
PM7_Electronic_Energy_ev	-43684.8007
PM7_Dipole_Debye	13.35547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.709
PM7_LUMO_Energy_ev	-4.614
PM7_COSMO_Area_square_ang	397.04
PM7_COSMO_Volue_cubic_ang	468.71
PM7_Electron_Affinity_ev	4.614
PM7_Ionization_Energy_ev	12.709
PM7_Energy_Gap_ev	8.095
PM7_Global_Hardness_ev	4.0475
PM7_Global_Softness_ev	0.24706609017912293
PM7_Chemical_Potential_ev	-8.6615
PM7_Electronigativity_ev	8.6615
PM7_Back_Donation_Energy_ev	-1.011875
PM7_Electrophilicity_ev	9.267644502779493
OPENEYE_Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium-4-ol
SMILES	c1cc(c(cc1C2(CC[NH+](CC2)Cc3ccc(cc3)C(F)(F)F)O)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1C(F)(F)F)[C@]1(O)CC[N@@H+](CC1)Cc1ccc(cc1)C(F)(F)F
InChI	1/C20H18ClF6NO/c21-17-6-5-15(11-16(17)20(25,26)27)18(29)7-9-28(10-8-18)12-13-1-3-14(4-2-13)19(22,23)24/h1-6,11,29H,7-10,12H2/p+1/fC20H19ClF6NO/h28H/q+1
InChI_3D	1S/C20H18ClF6NO/c21-17-6-5-15(11-16(17)20(25,26)27)18(29)7-9-28(10-8-18)12-13-1-3-14(4-2-13)19(22,23)24/h1-6,11,29H,7-10,12H2/p+1
AuxInfo	1/1/N:2,3,4,5,1,6,13,14,15,16,7,18,9,10,8,11,12,17,19,20,29,23,24,25,26,27,28,21,22/E:(1,2)(3,4)(7,8)(9,10)(22,23,24)(25,26,27)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCN+OFFFFFFClHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s7;s6d11;;;s13;s14;s8s13s14;s9;s10;s11;s15s16s18;s17;s19;s19;s19;s20;s20;s20;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s22;s21;/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;-3.0671,5.6511,0;1.4233,-3.0507,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;-3.7114,6.4158,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;-4.4762,5.7715,0;-2.9466,7.0601,0;-4.3557,7.1806,0;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	CHEMBL109509_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109509_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109509_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109509_p7.sdf