CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193761_p0 (2536300)

Formula C₂₂H₂₂ClF₃N₂O

MW 422.88

InChIKey UAYVZHLRDFXTFC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 5.9592

PSA 28.26

MR 112.388

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.858

PM7_Total_Energy_ev -5330.57524

PM7_Electronic_Energy_ev -38665.71815

PM7_Dipole_Debye 4.84085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 427.88

PM7_COSMO_Volue_cubic_ang 481.88

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.6765

PM7_Electronigativity_ev 4.6765

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 2.73336486064242

OPENEYE_Name 6-chloro-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]-1-piperidyl]methyl]-1~{H}-indole

SMILES c1cc(cc(c1)C(F)(F)F)COC2CCN(CC2)Cc3cc4ccc(cc4[nH]3)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH]c(c2)CN1CCC(CC1)OCc1cccc(c1)C(F)(F)F

InChI 1/C22H22ClF3N2O/c23-18-5-4-16-11-19(27-21(16)12-18)13-28-8-6-20(7-9-28)29-14-15-2-1-3-17(10-15)22(24,25)26/h1-5,10-12,20,27H,6-9,13-14H2

InChI_3D 1S/C22H22ClF3N2O/c23-18-5-4-16-11-19(27-21(16)12-18)13-28-8-6-20(7-9-28)29-14-15-2-1-3-17(10-15)22(24,25)26/h1-5,10-12,20,27H,6-9,13-14H2

AuxInfo 1/0/N:1,3,4,2,5,15,16,17,18,7,6,8,21,20,10,9,11,13,14,19,12,22,29,26,27,28,23,24,25/E:(6,7)(8,9)(24,25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;s2s6;s3d7;d4s7;s8d9;s5d8;d6;;;s15;s16;s15s16;s10;s14;s11;s12s14;s17s18s21;s19s20;s22;s22;s22;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;/rC:10.7636,4.5411,0;.868,-.4978,0;9.9997,3.8956,0;11.7083,4.1978,0;;2.6938,-.3125,0;11.1158,2.5671,0;.868,1.5138,0;1.736,-.0012,0;10.1711,2.9104,0;11.8893,3.209,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;6.7988,-.365,0;6.7986,1.37,0;5.7936,-.3651,0;5.7934,1.3699,0;7.2962,.5025,0;9.4044,2.2683,0;4.2858,.5024,0;12.8291,2.8675,0;2.6938,1.3169,0;5.2858,.5024,0;8.6378,1.6262,0;13.1706,3.8074,0;12.4876,1.9277,0;13.769,2.526,0;-.8675,1.5032,0;10.6758,5.0333,0;.8677,-.9978,0;9.5298,4.0664,0;12.0902,4.5205,0;-.4327,-.2506,0;2.8483,-.788,0;11.2015,2.0745,0;.868,2.0138,0;7.2689,-.5351,0;6.7124,-.8575,0;6.7123,1.8625,0;7.2688,1.5401,0;5.8814,-.8573,0;5.3244,-.5379,0;5.3243,1.5428,0;5.8812,1.8622,0;7.6796,.1815,0;9.7255,1.885,0;9.0834,2.6516,0;4.2858,1.0024,0;4.2858,.0024,0;2.8483,1.7924,0;

Duplicates CHEMBL5193761_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193761_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193761_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193761_p0.sdf

Formula	C₂₂H₂₂ClF₃N₂O
MW	422.88
InChIKey	UAYVZHLRDFXTFC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	5.9592
PSA	28.26
MR	112.388
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.858
PM7_Total_Energy_ev	-5330.57524
PM7_Electronic_Energy_ev	-38665.71815
PM7_Dipole_Debye	4.84085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	427.88
PM7_COSMO_Volue_cubic_ang	481.88
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.6765
PM7_Electronigativity_ev	4.6765
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	2.73336486064242
OPENEYE_Name	6-chloro-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]-1-piperidyl]methyl]-1~{H}-indole
SMILES	c1cc(cc(c1)C(F)(F)F)COC2CCN(CC2)Cc3cc4ccc(cc4[nH]3)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH]c(c2)CN1CCC(CC1)OCc1cccc(c1)C(F)(F)F
InChI	1/C22H22ClF3N2O/c23-18-5-4-16-11-19(27-21(16)12-18)13-28-8-6-20(7-9-28)29-14-15-2-1-3-17(10-15)22(24,25)26/h1-5,10-12,20,27H,6-9,13-14H2
InChI_3D	1S/C22H22ClF3N2O/c23-18-5-4-16-11-19(27-21(16)12-18)13-28-8-6-20(7-9-28)29-14-15-2-1-3-17(10-15)22(24,25)26/h1-5,10-12,20,27H,6-9,13-14H2
AuxInfo	1/0/N:1,3,4,2,5,15,16,17,18,7,6,8,21,20,10,9,11,13,14,19,12,22,29,26,27,28,23,24,25/E:(6,7)(8,9)(24,25,26)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOFFFClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;s2s6;s3d7;d4s7;s8d9;s5d8;d6;;;s15;s16;s15s16;s10;s14;s11;s12s14;s17s18s21;s19s20;s22;s22;s22;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s23;/rC:10.7636,4.5411,0;.868,-.4978,0;9.9997,3.8956,0;11.7083,4.1978,0;;2.6938,-.3125,0;11.1158,2.5671,0;.868,1.5138,0;1.736,-.0012,0;10.1711,2.9104,0;11.8893,3.209,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;6.7988,-.365,0;6.7986,1.37,0;5.7936,-.3651,0;5.7934,1.3699,0;7.2962,.5025,0;9.4044,2.2683,0;4.2858,.5024,0;12.8291,2.8675,0;2.6938,1.3169,0;5.2858,.5024,0;8.6378,1.6262,0;13.1706,3.8074,0;12.4876,1.9277,0;13.769,2.526,0;-.8675,1.5032,0;10.6758,5.0333,0;.8677,-.9978,0;9.5298,4.0664,0;12.0902,4.5205,0;-.4327,-.2506,0;2.8483,-.788,0;11.2015,2.0745,0;.868,2.0138,0;7.2689,-.5351,0;6.7124,-.8575,0;6.7123,1.8625,0;7.2688,1.5401,0;5.8814,-.8573,0;5.3244,-.5379,0;5.3243,1.5428,0;5.8812,1.8622,0;7.6796,.1815,0;9.7255,1.885,0;9.0834,2.6516,0;4.2858,1.0024,0;4.2858,.0024,0;2.8483,1.7924,0;
Duplicates	CHEMBL5193761_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193761_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193761_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193761_p0.sdf