CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108889_s0_p0 (9512)

Formula C₂₁H₂₁ClF₆N₂O

MW 466.86

InChIKey ZVICQCCUPPVYMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 5.8074

PSA 24.5

MR 112.25

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.32925

PM7_Total_Energy_ev -6591.56

PM7_Electronic_Energy_ev -49299.9912

PM7_Dipole_Debye 6.29926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 415.98

PM7_COSMO_Volue_cubic_ang 512.48

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 3.3264286932895235

OPENEYE_Name 1-[(1~{R})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-chlorophenyl)ethyl]piperazine

SMILES c1ccc(c(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3)Cl

Canonical_SMILES Clc1ccccc1[C@@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C21H21ClF6N2O/c22-18-4-2-1-3-17(18)19(30-7-5-29-6-8-30)13-31-12-14-9-15(20(23,24)25)11-16(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2

InChI_3D 1S/C21H21ClF6N2O/c22-18-4-2-1-3-17(18)19(30-7-5-29-6-8-30)13-31-12-14-9-15(20(23,24)25)11-16(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2/t19-/m0/s1

AuxInfo 1/0/N:1,2,3,4,13,14,15,16,5,6,7,17,18,9,10,11,8,12,19,20,21,31,25,26,27,28,29,30,22,23,24/E:(5,6)(7,8)(9,10)(15,16)(20,21)(23,24,25,26,27,28)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;s5d7;d6s7;d4s8;;;s13;s14;s9;;s8s18;s10;s11;s13s14;s15s16s19;s17s18;s20;s20;s20;s21;s21;s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:-.0047,6.5127,0;.8585,7.0177,0;-.0046,5.5126,0;1.7305,6.5177,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;.8674,5.0126,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;1.7394,5.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.8674,3.2626,0;1.8674,3.2626,0;.8674,3.2626,0;6.8662,1.5254,0;6.8777,5.0022,0;.8674,-.4976,0;.8674,1.5126,0;2.8674,3.2626,0;7.7337,2.0229,0;5.9987,1.028,0;7.3637,.658,0;6.0124,5.5034,0;7.743,4.5009,0;7.3789,5.8675,0;2.6069,5.0152,0;-.4384,6.7614,0;.8563,7.5177,0;-.4372,5.262,0;2.162,6.7703,0;5.118,1.9646,0;5.1206,4.565,0;7.3726,3.2605,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.8674,2.7626,0;3.8674,3.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;.3674,3.2626,0;.8674,-.9976,0;

Duplicates CHEMBL108889_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108889_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108889_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108889_s0_p0.sdf

Formula	C₂₁H₂₁ClF₆N₂O
MW	466.86
InChIKey	ZVICQCCUPPVYMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	5.8074
PSA	24.5
MR	112.25
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.32925
PM7_Total_Energy_ev	-6591.56
PM7_Electronic_Energy_ev	-49299.9912
PM7_Dipole_Debye	6.29926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	415.98
PM7_COSMO_Volue_cubic_ang	512.48
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	3.3264286932895235
OPENEYE_Name	1-[(1~{R})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-chlorophenyl)ethyl]piperazine
SMILES	c1ccc(c(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3)Cl
Canonical_SMILES	Clc1ccccc1[C@@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C21H21ClF6N2O/c22-18-4-2-1-3-17(18)19(30-7-5-29-6-8-30)13-31-12-14-9-15(20(23,24)25)11-16(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2
InChI_3D	1S/C21H21ClF6N2O/c22-18-4-2-1-3-17(18)19(30-7-5-29-6-8-30)13-31-12-14-9-15(20(23,24)25)11-16(10-14)21(26,27)28/h1-4,9-11,19,29H,5-8,12-13H2/t19-/m0/s1
AuxInfo	1/0/N:1,2,3,4,13,14,15,16,5,6,7,17,18,9,10,11,8,12,19,20,21,31,25,26,27,28,29,30,22,23,24/E:(5,6)(7,8)(9,10)(15,16)(20,21)(23,24,25,26,27,28)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;s5d7;d6s7;d4s8;;;s13;s14;s9;;s8s18;s10;s11;s13s14;s15s16s19;s17s18;s20;s20;s20;s21;s21;s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:-.0047,6.5127,0;.8585,7.0177,0;-.0046,5.5126,0;1.7305,6.5177,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;.8674,5.0126,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;1.7394,5.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.8674,3.2626,0;1.8674,3.2626,0;.8674,3.2626,0;6.8662,1.5254,0;6.8777,5.0022,0;.8674,-.4976,0;.8674,1.5126,0;2.8674,3.2626,0;7.7337,2.0229,0;5.9987,1.028,0;7.3637,.658,0;6.0124,5.5034,0;7.743,4.5009,0;7.3789,5.8675,0;2.6069,5.0152,0;-.4384,6.7614,0;.8563,7.5177,0;-.4372,5.262,0;2.162,6.7703,0;5.118,1.9646,0;5.1206,4.565,0;7.3726,3.2605,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.8674,2.7626,0;3.8674,3.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;.3674,3.2626,0;.8674,-.9976,0;
Duplicates	CHEMBL108889_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108889_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108889_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108889_s0_p0.sdf