CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108422_s0_p0 (9006)

Formula C₂₂H₂₄F₆N₂O₂

MW 462.44

InChIKey DUIQFDGXLYKCSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.1626

PSA 33.73

MR 113.732

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.90479

PM7_Total_Energy_ev -6782.83148

PM7_Electronic_Energy_ev -53218.39403

PM7_Dipole_Debye 3.32933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 416.09

PM7_COSMO_Volue_cubic_ang 524.85

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -5.047

PM7_Electronigativity_ev 5.047

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 3.3323141025641028

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

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

Canonical_SMILES COc1ccccc1[C@@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C22H24F6N2O2/c1-31-20-5-3-2-4-18(20)19(30-8-6-29-7-9-30)14-32-13-15-10-16(21(23,24)25)12-17(11-15)22(26,27)28/h2-5,10-12,19,29H,6-9,13-14H2,1H3

InChI_3D 1S/C22H24F6N2O2/c1-31-20-5-3-2-4-18(20)19(30-8-6-29-7-9-30)14-32-13-15-10-16(21(23,24)25)12-17(11-15)22(26,27)28/h2-5,10-12,19,29H,6-9,13-14H2,1H3/t19-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,13,14,15,16,5,6,7,18,19,9,10,11,8,20,12,21,22,27,28,29,30,31,32,23,24,25,26/E:(6,7)(8,9)(10,11)(16,17)(21,22)(23,24,25,26,27,28)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;s5d7;d6s7;d4s8;;;s13;s14;;s9;;s8s19;s10;s11;s13s14;s15s16s20;s12s17;s18s19;s21;s21;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;/rC:1.7395,5.7627,0;.8763,6.2677,0;1.7394,4.7626,0;.0043,5.7677,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;.8674,4.2626,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;-.0046,4.7626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.875,3.2652,0;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;-.8721,4.2652,0;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;2.1732,6.0114,0;.8785,6.7677,0;2.172,4.512,0;-.4272,6.0203,0;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;-1.375,3.2666,0;-.375,3.2637,0;-.8765,2.7652,0;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 CHEMBL108422_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108422_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108422_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108422_s0_p0.sdf

Formula	C₂₂H₂₄F₆N₂O₂
MW	462.44
InChIKey	DUIQFDGXLYKCSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.1626
PSA	33.73
MR	113.732
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.90479
PM7_Total_Energy_ev	-6782.83148
PM7_Electronic_Energy_ev	-53218.39403
PM7_Dipole_Debye	3.32933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	416.09
PM7_COSMO_Volue_cubic_ang	524.85
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-5.047
PM7_Electronigativity_ev	5.047
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	3.3323141025641028
OPENEYE_Name	1-[(1~{R})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-methoxyphenyl)ethyl]piperazine
SMILES	c1ccc(c(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3)OC
Canonical_SMILES	COc1ccccc1[C@@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C22H24F6N2O2/c1-31-20-5-3-2-4-18(20)19(30-8-6-29-7-9-30)14-32-13-15-10-16(21(23,24)25)12-17(11-15)22(26,27)28/h2-5,10-12,19,29H,6-9,13-14H2,1H3
InChI_3D	1S/C22H24F6N2O2/c1-31-20-5-3-2-4-18(20)19(30-8-6-29-7-9-30)14-32-13-15-10-16(21(23,24)25)12-17(11-15)22(26,27)28/h2-5,10-12,19,29H,6-9,13-14H2,1H3/t19-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,13,14,15,16,5,6,7,18,19,9,10,11,8,20,12,21,22,27,28,29,30,31,32,23,24,25,26/E:(6,7)(8,9)(10,11)(16,17)(21,22)(23,24,25,26,27,28)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;s5d7;d6s7;d4s8;;;s13;s14;;s9;;s8s19;s10;s11;s13s14;s15s16s20;s12s17;s18s19;s21;s21;s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;/rC:1.7395,5.7627,0;.8763,6.2677,0;1.7394,4.7626,0;.0043,5.7677,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;.8674,4.2626,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;-.0046,4.7626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.875,3.2652,0;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;-.8721,4.2652,0;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;2.1732,6.0114,0;.8785,6.7677,0;2.172,4.512,0;-.4272,6.0203,0;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;-1.375,3.2666,0;-.375,3.2637,0;-.8765,2.7652,0;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	CHEMBL108422_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108422_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108422_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108422_s0_p0.sdf