CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107875_s0_p0 (8428)

Formula C₂₁H₂₀F₈N₂O

MW 468.4

InChIKey ZORXDXJSPINJEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

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 0

XLogP3 0

XLogP 4.83

logP 5.4322

PSA 24.5

MR 107.156

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.62055

PM7_Total_Energy_ev -7242.20082

PM7_Electronic_Energy_ev -52927.24793

PM7_Dipole_Debye 7.10069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 415.76

PM7_COSMO_Volue_cubic_ang 507.55

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 7.971

PM7_Global_Hardness_ev 3.9855

PM7_Global_Softness_ev 0.25090954710826746

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -0.996375

PM7_Electrophilicity_ev 3.3773092773805042

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

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

Canonical_SMILES Fc1cccc(c1F)[C@@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C21H20F8N2O/c22-17-3-1-2-16(19(17)23)18(31-6-4-30-5-7-31)12-32-11-13-8-14(20(24,25)26)10-15(9-13)21(27,28)29/h1-3,8-10,18,30H,4-7,11-12H2

InChI_3D 1S/C21H20F8N2O/c22-17-3-1-2-16(19(17)23)18(31-6-4-30-5-7-31)12-32-11-13-8-14(20(24,25)26)10-15(9-13)21(27,28)29/h1-3,8-10,18,30H,4-7,11-12H2/t18-/m0/s1

AuxInfo 1/0/N:1,2,3,13,14,15,16,4,5,6,17,18,8,9,10,7,11,19,12,20,21,25,26,27,28,29,30,31,32,22,23,24/E:(4,5)(6,7)(8,9)(14,15)(20,21)(24,25,26,27,28,29)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s5;s4d6;d5s6;d3;d7s11;;;s13;s14;s8;;s7s18;s9;s10;s13s14;s15s16s19;s17s18;s11;s12;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:-.0047,6.5127,0;-.0046,5.5126,0;.8585,7.0177,0;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;1.7305,6.5177,0;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;2.5935,7.0228,0;2.6069,5.0152,0;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;-.4384,6.7614,0;-.4372,5.262,0;.8563,7.5177,0;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 CHEMBL107875_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107875_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107875_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107875_s0_p0.sdf

Formula	C₂₁H₂₀F₈N₂O
MW	468.4
InChIKey	ZORXDXJSPINJEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
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	0
XLogP3	0
XLogP	4.83
logP	5.4322
PSA	24.5
MR	107.156
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.62055
PM7_Total_Energy_ev	-7242.20082
PM7_Electronic_Energy_ev	-52927.24793
PM7_Dipole_Debye	7.10069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	415.76
PM7_COSMO_Volue_cubic_ang	507.55
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	7.971
PM7_Global_Hardness_ev	3.9855
PM7_Global_Softness_ev	0.25090954710826746
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-0.996375
PM7_Electrophilicity_ev	3.3773092773805042
OPENEYE_Name	1-[(1~{R})-2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2,3-difluorophenyl)ethyl]piperazine
SMILES	c1cc(c(c(c1)F)F)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3
Canonical_SMILES	Fc1cccc(c1F)[C@@H](N1CCNCC1)COCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C21H20F8N2O/c22-17-3-1-2-16(19(17)23)18(31-6-4-30-5-7-31)12-32-11-13-8-14(20(24,25)26)10-15(9-13)21(27,28)29/h1-3,8-10,18,30H,4-7,11-12H2
InChI_3D	1S/C21H20F8N2O/c22-17-3-1-2-16(19(17)23)18(31-6-4-30-5-7-31)12-32-11-13-8-14(20(24,25)26)10-15(9-13)21(27,28)29/h1-3,8-10,18,30H,4-7,11-12H2/t18-/m0/s1
AuxInfo	1/0/N:1,2,3,13,14,15,16,4,5,6,17,18,8,9,10,7,11,19,12,20,21,25,26,27,28,29,30,31,32,22,23,24/E:(4,5)(6,7)(8,9)(14,15)(20,21)(24,25,26,27,28,29)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4s5;s4d6;d5s6;d3;d7s11;;;s13;s14;s8;;s7s18;s9;s10;s13s14;s15s16s19;s17s18;s11;s12;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:-.0047,6.5127,0;-.0046,5.5126,0;.8585,7.0177,0;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;1.7305,6.5177,0;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;2.5935,7.0228,0;2.6069,5.0152,0;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;-.4384,6.7614,0;-.4372,5.262,0;.8563,7.5177,0;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	CHEMBL107875_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107875_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107875_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107875_s0_p0.sdf