CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193761_p7 (2536301)

Formula C₂₂H₂₃ClF₃N₂O

MW 423.89

InChIKey UAYVZHLRDFXTFC-RMHFQNKKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 6.1734

PSA 29.46

MR 113.35

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.8711

PM7_Total_Energy_ev -5337.78706

PM7_Electronic_Energy_ev -39257.04683

PM7_Dipole_Debye 11.76681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.726

PM7_LUMO_Energy_ev -4.091

PM7_COSMO_Area_square_ang 429.87

PM7_COSMO_Volue_cubic_ang 484.1

PM7_Electron_Affinity_ev 4.091

PM7_Ionization_Energy_ev 11.726

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -7.9085

PM7_Electronigativity_ev 7.9085

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 8.191797282252784

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

SMILES c1cc(cc(c1)C(F)(F)F)COC2CC[NH+](CC2)Cc3cc4ccc(cc4[nH]3)Cl

Canonical_SMILES Clc1ccc2c(c1)[nH]c(c2)C[N@@H+]1CC[C@H](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/p+1/fC22H23ClF3N2O/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+OFFFClHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:12.8272,.0618,0;.868,-.4978,0;11.8271,.0604,0;13.3285,-.8094,0;;2.6938,-.3125,0;11.8247,-1.6748,0;.868,1.5138,0;1.736,-.0012,0;11.3234,-.8035,0;12.8298,-1.6821,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;6.634,-1.1357,0;7.7518,.1913,0;5.8652,-.4881,0;6.983,.8389,0;7.5734,-.7927,0;10.3234,-.8006,0;4.2858,.5024,0;13.3286,-2.5489,0;2.6938,1.3169,0;6.0358,.5025,0;9.3234,-.7978,0;14.1953,-2.0501,0;12.4619,-3.0476,0;13.8274,-3.4156,0;-.8675,1.5032,0;13.0771,.4949,0;.8677,-.9978,0;11.5777,.4937,0;13.8285,-.8086,0;-.4327,-.2506,0;2.8483,-.788,0;11.5728,-2.1067,0;.868,2.0138,0;6.884,-1.5687,0;6.2507,-1.4567,0;8.003,.6235,0;8.221,.0184,0;5.6152,-.9211,0;5.395,-.318,0;6.7355,1.2733,0;7.3672,1.1588,0;7.6597,-1.2852,0;10.3219,-1.3006,0;10.3248,-.3006,0;4.2858,1.0024,0;4.2858,.0024,0;2.8483,1.7924,0;5.9509,.9952,0;

Duplicates CHEMBL5193761_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193761_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193761_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193761_p7.sdf

Formula	C₂₂H₂₃ClF₃N₂O
MW	423.89
InChIKey	UAYVZHLRDFXTFC-RMHFQNKKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	6.1734
PSA	29.46
MR	113.35
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.8711
PM7_Total_Energy_ev	-5337.78706
PM7_Electronic_Energy_ev	-39257.04683
PM7_Dipole_Debye	11.76681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.726
PM7_LUMO_Energy_ev	-4.091
PM7_COSMO_Area_square_ang	429.87
PM7_COSMO_Volue_cubic_ang	484.1
PM7_Electron_Affinity_ev	4.091
PM7_Ionization_Energy_ev	11.726
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-7.9085
PM7_Electronigativity_ev	7.9085
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	8.191797282252784
OPENEYE_Name	6-chloro-2-[[4-[[3-(trifluoromethyl)phenyl]methoxy]piperidin-1-ium-1-yl]methyl]-1~{H}-indole
SMILES	c1cc(cc(c1)C(F)(F)F)COC2CC[NH+](CC2)Cc3cc4ccc(cc4[nH]3)Cl
Canonical_SMILES	Clc1ccc2c(c1)[nH]c(c2)C[N@@H+]1CC[C@H](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/p+1/fC22H23ClF3N2O/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+OFFFClHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:12.8272,.0618,0;.868,-.4978,0;11.8271,.0604,0;13.3285,-.8094,0;;2.6938,-.3125,0;11.8247,-1.6748,0;.868,1.5138,0;1.736,-.0012,0;11.3234,-.8035,0;12.8298,-1.6821,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5023,0;6.634,-1.1357,0;7.7518,.1913,0;5.8652,-.4881,0;6.983,.8389,0;7.5734,-.7927,0;10.3234,-.8006,0;4.2858,.5024,0;13.3286,-2.5489,0;2.6938,1.3169,0;6.0358,.5025,0;9.3234,-.7978,0;14.1953,-2.0501,0;12.4619,-3.0476,0;13.8274,-3.4156,0;-.8675,1.5032,0;13.0771,.4949,0;.8677,-.9978,0;11.5777,.4937,0;13.8285,-.8086,0;-.4327,-.2506,0;2.8483,-.788,0;11.5728,-2.1067,0;.868,2.0138,0;6.884,-1.5687,0;6.2507,-1.4567,0;8.003,.6235,0;8.221,.0184,0;5.6152,-.9211,0;5.395,-.318,0;6.7355,1.2733,0;7.3672,1.1588,0;7.6597,-1.2852,0;10.3219,-1.3006,0;10.3248,-.3006,0;4.2858,1.0024,0;4.2858,.0024,0;2.8483,1.7924,0;5.9509,.9952,0;
Duplicates	CHEMBL5193761_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193761_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193761_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193761_p7.sdf