CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108200_s0_p0 (8762)

Formula C₂₂H₂₄F₆N₂O₂

MW 462.44

InChIKey XMAPNFVXGZVZLY-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 -326.14703

PM7_Total_Energy_ev -6782.91909

PM7_Electronic_Energy_ev -51900.0389

PM7_Dipole_Debye 6.26201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 433.9

PM7_COSMO_Volue_cubic_ang 527.18

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 3.310607832410864

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

SMILES c1cc(cc(c1)OC)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3

Canonical_SMILES COc1cccc(c1)[C@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

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

InChI_3D 1S/C22H24F6N2O2/c1-31-19-4-2-3-16(11-19)20(30-7-5-29-6-8-30)14-32-13-15-9-17(21(23,24)25)12-18(10-15)22(26,27)28/h2-4,9-12,20,29H,5-8,13-14H2,1H3/t20-/m1/s1

AuxInfo 1/0/N:17,1,2,3,13,14,15,16,4,5,7,6,18,19,9,8,10,11,12,20,21,22,27,28,29,30,31,32,23,24,25,26/E:(5,6)(7,8)(9,10)(17,18)(21,22)(23,24,25,26,27,28)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d7;d4s5;s4d6;d5s6;d3s7;;;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:-.0023,5.7639,0;.0021,4.7639,0;.8675,6.2678,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;1.7372,4.7665,0;.8674,4.2626,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;1.7417,5.7716,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6055,7.2729,0;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;2.607,6.2729,0;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;-.436,6.0126,0;-.4306,4.5132,0;.8653,6.7678,0;5.118,1.9646,0;5.1206,4.565,0;7.3726,3.2605,0;2.1698,4.5158,0;-.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;2.1055,7.2721,0;3.1055,7.2736,0;2.6048,7.7729,0;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 CHEMBL108200_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108200_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108200_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108200_s0_p0.sdf

Formula	C₂₂H₂₄F₆N₂O₂
MW	462.44
InChIKey	XMAPNFVXGZVZLY-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	-326.14703
PM7_Total_Energy_ev	-6782.91909
PM7_Electronic_Energy_ev	-51900.0389
PM7_Dipole_Debye	6.26201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	433.9
PM7_COSMO_Volue_cubic_ang	527.18
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	3.310607832410864
OPENEYE_Name	1-[(1~{S})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(3-methoxyphenyl)ethyl]piperazine
SMILES	c1cc(cc(c1)OC)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3
Canonical_SMILES	COc1cccc(c1)[C@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C22H24F6N2O2/c1-31-19-4-2-3-16(11-19)20(30-7-5-29-6-8-30)14-32-13-15-9-17(21(23,24)25)12-18(10-15)22(26,27)28/h2-4,9-12,20,29H,5-8,13-14H2,1H3
InChI_3D	1S/C22H24F6N2O2/c1-31-19-4-2-3-16(11-19)20(30-7-5-29-6-8-30)14-32-13-15-9-17(21(23,24)25)12-18(10-15)22(26,27)28/h2-4,9-12,20,29H,5-8,13-14H2,1H3/t20-/m1/s1
AuxInfo	1/0/N:17,1,2,3,13,14,15,16,4,5,7,6,18,19,9,8,10,11,12,20,21,22,27,28,29,30,31,32,23,24,25,26/E:(5,6)(7,8)(9,10)(17,18)(21,22)(23,24,25,26,27,28)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d7;d4s5;s4d6;d5s6;d3s7;;;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:-.0023,5.7639,0;.0021,4.7639,0;.8675,6.2678,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;1.7372,4.7665,0;.8674,4.2626,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;1.7417,5.7716,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6055,7.2729,0;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;2.607,6.2729,0;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;-.436,6.0126,0;-.4306,4.5132,0;.8653,6.7678,0;5.118,1.9646,0;5.1206,4.565,0;7.3726,3.2605,0;2.1698,4.5158,0;-.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;2.1055,7.2721,0;3.1055,7.2736,0;2.6048,7.7729,0;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	CHEMBL108200_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108200_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108200_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108200_s0_p0.sdf