CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110086_s0_p0 (10870)

Formula C₂₄H₂₈F₆N₂O

MW 474.5

InChIKey PKAFUPCGJKCHLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 7

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 5.63

logP 6.2774

PSA 24.5

MR 121.82

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.36835

PM7_Total_Energy_ev -6788.02358

PM7_Electronic_Energy_ev -55571.68102

PM7_Dipole_Debye 4.98347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.958

PM7_LUMO_Energy_ev -1.145

PM7_COSMO_Area_square_ang 432.8

PM7_COSMO_Volue_cubic_ang 562.66

PM7_Electron_Affinity_ev 1.145

PM7_Ionization_Energy_ev 8.958

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.2660504607705105

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

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

Canonical_SMILES CC(c1cccc(c1)[C@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C24H28F6N2O/c1-16(2)18-4-3-5-19(12-18)22(32-8-6-31-7-9-32)15-33-14-17-10-20(23(25,26)27)13-21(11-17)24(28,29)30/h3-5,10-13,16,22,31H,6-9,14-15H2,1-2H3

InChI_3D 1S/C24H28F6N2O/c1-16(2)18-4-3-5-19(12-18)22(32-8-6-31-7-9-32)15-33-14-17-10-20(23(25,26)27)13-21(11-17)24(28,29)30/h3-5,10-13,16,22,31H,6-9,14-15H2,1-2H3/t22-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,13,14,15,16,5,6,4,7,19,20,21,10,8,9,11,12,22,23,24,28,29,30,31,32,33,25,26,27/E:(1,2)(6,7)(8,9)(10,11)(20,21)(23,24)(25,26,27,28,29,30)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s6;s5d7;d6s7;;;s13;s14;;;s10;;s8s17s18;s9s20;s11;s12;s13s14;s15s16s22;s19s20;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s25;/rC:1.7349,5.7755,0;.8674,6.273,0;1.7349,4.7703,0;-.0001,4.7703,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;-.0001,5.7755,0;.8674,4.2626,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.3641,7.1421,0;-1.3667,5.4115,0;3.8674,3.2626,0;1.8674,3.2626,0;-.8654,6.2768,0;.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;2.1676,6.0261,0;.8674,6.773,0;2.1686,4.5216,0;-.4338,4.5216,0;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;.0685,6.8914,0;-.7968,7.3927,0;-.1135,7.5747,0;-1.7993,5.6621,0;-.934,5.1608,0;-1.6173,4.9788,0;3.8674,2.7626,0;3.8674,3.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;-1.298,6.5274,0;.3674,3.2626,0;.8674,-.9976,0;

Duplicates CHEMBL110086_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110086_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110086_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110086_s0_p0.sdf

Formula	C₂₄H₂₈F₆N₂O
MW	474.5
InChIKey	PKAFUPCGJKCHLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	7
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	5.63
logP	6.2774
PSA	24.5
MR	121.82
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.36835
PM7_Total_Energy_ev	-6788.02358
PM7_Electronic_Energy_ev	-55571.68102
PM7_Dipole_Debye	4.98347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.958
PM7_LUMO_Energy_ev	-1.145
PM7_COSMO_Area_square_ang	432.8
PM7_COSMO_Volue_cubic_ang	562.66
PM7_Electron_Affinity_ev	1.145
PM7_Ionization_Energy_ev	8.958
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.2660504607705105
OPENEYE_Name	1-[(1~{S})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(3-isopropylphenyl)ethyl]piperazine
SMILES	c1cc(cc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3)C(C)C
Canonical_SMILES	CC(c1cccc(c1)[C@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C24H28F6N2O/c1-16(2)18-4-3-5-19(12-18)22(32-8-6-31-7-9-32)15-33-14-17-10-20(23(25,26)27)13-21(11-17)24(28,29)30/h3-5,10-13,16,22,31H,6-9,14-15H2,1-2H3
InChI_3D	1S/C24H28F6N2O/c1-16(2)18-4-3-5-19(12-18)22(32-8-6-31-7-9-32)15-33-14-17-10-20(23(25,26)27)13-21(11-17)24(28,29)30/h3-5,10-13,16,22,31H,6-9,14-15H2,1-2H3/t22-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,13,14,15,16,5,6,4,7,19,20,21,10,8,9,11,12,22,23,24,28,29,30,31,32,33,25,26,27/E:(1,2)(6,7)(8,9)(10,11)(20,21)(23,24)(25,26,27,28,29,30)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s6;s5d7;d6s7;;;s13;s14;;;s10;;s8s17s18;s9s20;s11;s12;s13s14;s15s16s22;s19s20;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s25;/rC:1.7349,5.7755,0;.8674,6.273,0;1.7349,4.7703,0;-.0001,4.7703,0;5.3687,2.3973,0;5.3713,4.1324,0;6.8726,3.2627,0;-.0001,5.7755,0;.8674,4.2626,0;4.8674,3.2626,0;6.3687,2.3929,0;6.3764,4.1369,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.3641,7.1421,0;-1.3667,5.4115,0;3.8674,3.2626,0;1.8674,3.2626,0;-.8654,6.2768,0;.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;2.1676,6.0261,0;.8674,6.773,0;2.1686,4.5216,0;-.4338,4.5216,0;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;.0685,6.8914,0;-.7968,7.3927,0;-.1135,7.5747,0;-1.7993,5.6621,0;-.934,5.1608,0;-1.6173,4.9788,0;3.8674,2.7626,0;3.8674,3.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;-1.298,6.5274,0;.3674,3.2626,0;.8674,-.9976,0;
Duplicates	CHEMBL110086_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110086_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110086_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110086_s0_p0.sdf