CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108422_s0_p7 (9007)

Formula C₂₂H₂₅F₆N₂O₂

MW 463.45

InChIKey DUIQFDGXLYKCSP-WQGOBNEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.3768

PSA 38.31

MR 114.694

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.72388

PM7_Total_Energy_ev -6789.93386

PM7_Electronic_Energy_ev -53845.80858

PM7_Dipole_Debye 33.06891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.438

PM7_LUMO_Energy_ev -3.831

PM7_COSMO_Area_square_ang 415.98

PM7_COSMO_Volue_cubic_ang 529.2

PM7_Electron_Affinity_ev 3.831

PM7_Ionization_Energy_ev 11.438

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -7.6345

PM7_Electronigativity_ev 7.6345

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 7.662099415012489

OPENEYE_Name 1-[(1~{R})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-methoxyphenyl)ethyl]piperazin-4-ium

SMILES c1ccc(c(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC[NH2+]CC3)OC

Canonical_SMILES COc1ccccc1[C@@H](N1CC[NH2+]CC1)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/p+1/fC22H25F6N2O2/h29H/q+1

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/p+1/t19-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.0047,-6.5028,0;.8585,-7.0078,0;-.0046,-5.5027,0;1.7305,-6.5078,0;-3.6339,-2.3874,0;-3.6365,-4.1225,0;-5.1378,-3.2528,0;.8674,-5.0027,0;-3.1326,-3.2527,0;-4.6339,-2.383,0;-4.6416,-4.127,0;1.7394,-5.5027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;3.2604,-3.6322,0;-2.1326,-3.2527,0;-.1326,-3.2527,0;.8674,-3.2527,0;-5.1314,-1.5155,0;-5.1429,-4.9923,0;.8674,.5075,0;.8674,-1.5027,0;3.2575,-4.6322,0;-1.1326,-3.2527,0;-5.9989,-2.013,0;-4.2639,-1.0181,0;-5.6289,-.6481,0;-4.2776,-5.4935,0;-6.0082,-4.491,0;-5.6441,-5.8576,0;-.4384,-6.7515,0;.8563,-7.5078,0;-.4372,-5.2521,0;2.162,-6.7604,0;-3.3832,-1.9547,0;-3.3858,-4.5551,0;-5.6378,-3.2506,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;2.7604,-3.6307,0;3.7604,-3.6337,0;3.2619,-3.1322,0;-2.1326,-2.7527,0;-2.1326,-3.7527,0;-.1326,-3.7527,0;-.1326,-2.7527,0;1.3674,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL108422_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108422_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108422_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108422_s0_p7.sdf

Formula	C₂₂H₂₅F₆N₂O₂
MW	463.45
InChIKey	DUIQFDGXLYKCSP-WQGOBNEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.3768
PSA	38.31
MR	114.694
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.72388
PM7_Total_Energy_ev	-6789.93386
PM7_Electronic_Energy_ev	-53845.80858
PM7_Dipole_Debye	33.06891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.438
PM7_LUMO_Energy_ev	-3.831
PM7_COSMO_Area_square_ang	415.98
PM7_COSMO_Volue_cubic_ang	529.2
PM7_Electron_Affinity_ev	3.831
PM7_Ionization_Energy_ev	11.438
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-7.6345
PM7_Electronigativity_ev	7.6345
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	7.662099415012489
OPENEYE_Name	1-[(1~{R})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-methoxyphenyl)ethyl]piperazin-4-ium
SMILES	c1ccc(c(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CC[NH2+]CC3)OC
Canonical_SMILES	COc1ccccc1[C@@H](N1CC[NH2+]CC1)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/p+1/fC22H25F6N2O2/h29H/q+1
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/p+1/t19-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+NOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-.0047,-6.5028,0;.8585,-7.0078,0;-.0046,-5.5027,0;1.7305,-6.5078,0;-3.6339,-2.3874,0;-3.6365,-4.1225,0;-5.1378,-3.2528,0;.8674,-5.0027,0;-3.1326,-3.2527,0;-4.6339,-2.383,0;-4.6416,-4.127,0;1.7394,-5.5027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;3.2604,-3.6322,0;-2.1326,-3.2527,0;-.1326,-3.2527,0;.8674,-3.2527,0;-5.1314,-1.5155,0;-5.1429,-4.9923,0;.8674,.5075,0;.8674,-1.5027,0;3.2575,-4.6322,0;-1.1326,-3.2527,0;-5.9989,-2.013,0;-4.2639,-1.0181,0;-5.6289,-.6481,0;-4.2776,-5.4935,0;-6.0082,-4.491,0;-5.6441,-5.8576,0;-.4384,-6.7515,0;.8563,-7.5078,0;-.4372,-5.2521,0;2.162,-6.7604,0;-3.3832,-1.9547,0;-3.3858,-4.5551,0;-5.6378,-3.2506,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;2.7604,-3.6307,0;3.7604,-3.6337,0;3.2619,-3.1322,0;-2.1326,-2.7527,0;-2.1326,-3.7527,0;-.1326,-3.7527,0;-.1326,-2.7527,0;1.3674,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL108422_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108422_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108422_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108422_s0_p7.sdf