CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109509_p0 (10214)

Formula C₂₀H₁₈ClF₆NO

MW 437.82

InChIKey OQNPTSUNKXNSTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 5.7991

PSA 23.47

MR 100.686

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.99138

PM7_Total_Energy_ev -6243.09371

PM7_Electronic_Energy_ev -42991.89993

PM7_Dipole_Debye 5.51528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 392.23

PM7_COSMO_Volue_cubic_ang 463.25

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 3.3244459032987974

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

SMILES c1cc(c(cc1C2(CCN(CC2)Cc3ccc(cc3)C(F)(F)F)O)C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(cc1C(F)(F)F)C1(O)CCN(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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCNOFFFFFFClHHHHHHHHHHHHHHHHHH/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;/rC:2.1081,-1.1661,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;0,4.0104,0;0,6.0208,0;1.4233,-3.0507,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,7.0208,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;-1,7.0208,0;1,7.0208,0;0,8.0208,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;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;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;

Duplicates CHEMBL109509_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109509_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109509_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109509_p0.sdf

Formula	C₂₀H₁₈ClF₆NO
MW	437.82
InChIKey	OQNPTSUNKXNSTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	5.7991
PSA	23.47
MR	100.686
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.99138
PM7_Total_Energy_ev	-6243.09371
PM7_Electronic_Energy_ev	-42991.89993
PM7_Dipole_Debye	5.51528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	392.23
PM7_COSMO_Volue_cubic_ang	463.25
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	3.3244459032987974
OPENEYE_Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
SMILES	c1cc(c(cc1C2(CCN(CC2)Cc3ccc(cc3)C(F)(F)F)O)C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1C(F)(F)F)C1(O)CCN(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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCNOFFFFFFClHHHHHHHHHHHHHHHHHH/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;/rC:2.1081,-1.1661,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;2.7535,-1.9368,0;.7779,-2.2801,0;1.1236,-1.3417,0;0,4.0104,0;0,6.0208,0;1.4233,-3.0507,0;2.4144,-2.883,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,7.0208,0;1.0776,-3.9891,0;0,2.0104,0;-1.1236,-1.3417,0;-1,7.0208,0;1,7.0208,0;0,8.0208,0;2.0159,-4.3348,0;.1393,-3.6434,0;.7319,-4.9274,0;3.0564,-3.6496,0;2.2789,-.6962,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;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;.5,3.0104,0;-.5,3.0104,0;-1.6161,-1.2553,0;
Duplicates	CHEMBL109509_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109509_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109509_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109509_p0.sdf