CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101110_s0_p0 (1180)

Formula C₂₂H₂₆F₂N₂O

MW 372.46

InChIKey SRZVUZNRRNCUBP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.0098

PSA 23.55

MR 111.004

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.16092

PM7_Total_Energy_ev -4651.46411

PM7_Electronic_Energy_ev -36380.60163

PM7_Dipole_Debye 3.4456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 388.68

PM7_COSMO_Volue_cubic_ang 469.27

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 2.7699174473067916

OPENEYE_Name 1-(4-fluorophenyl)-4-[(1~{S},2~{S},4~{S})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]butan-1-one

SMILES c1cc(ccc1C(=O)CCCN2CCN(CC2C)Cc3ccc(cc3)F)F

Canonical_SMILES Fc1ccc(cc1)CN1CCN([C@H](C1)C)CCCC(=O)c1ccc(cc1)F

InChI 1/C22H26F2N2O/c1-17-15-25(16-18-4-8-20(23)9-5-18)13-14-26(17)12-2-3-22(27)19-6-10-21(24)11-7-19/h4-11,17H,2-3,12-16H2,1H3

InChI_3D 1S/C22H26F2N2O/c1-17-15-25(16-18-4-8-20(23)9-5-18)13-14-26(17)12-2-3-22(27)19-6-10-21(24)11-7-19/h4-11,17H,2-3,12-16H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:18,21,20,3,4,1,2,7,8,5,6,22,14,15,16,19,17,10,9,12,11,13,27,26,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s14;;s16;s17;s10;s13;s20;s21;s14s16s19;s15s17s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.7305,7.0126,0;2.598,5.5101,0;1.7349,-2.9951,0;-.0001,-2.9951,0;2.6011,7.5152,0;3.4686,6.0127,0;1.7349,-4.0003,0;-.0001,-4.0003,0;1.7334,6.0126,0;.8674,-2.4976,0;3.4745,7.0178,0;.8674,-4.508,0;.8674,5.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4576,.6979,0;.8674,-1.4976,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,6.0126,0;4.3405,7.5178,0;.8674,-5.508,0;1.2971,7.262,0;2.5973,5.0101,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.5996,8.0152,0;3.9008,5.7614,0;2.1686,-4.249,0;-.4338,-4.249,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL101110_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101110_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101110_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101110_s0_p0.sdf

Formula	C₂₂H₂₆F₂N₂O
MW	372.46
InChIKey	SRZVUZNRRNCUBP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.0098
PSA	23.55
MR	111.004
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.16092
PM7_Total_Energy_ev	-4651.46411
PM7_Electronic_Energy_ev	-36380.60163
PM7_Dipole_Debye	3.4456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	388.68
PM7_COSMO_Volue_cubic_ang	469.27
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	2.7699174473067916
OPENEYE_Name	1-(4-fluorophenyl)-4-[(1~{S},2~{S},4~{S})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]butan-1-one
SMILES	c1cc(ccc1C(=O)CCCN2CCN(CC2C)Cc3ccc(cc3)F)F
Canonical_SMILES	Fc1ccc(cc1)CN1CCN([C@H](C1)C)CCCC(=O)c1ccc(cc1)F
InChI	1/C22H26F2N2O/c1-17-15-25(16-18-4-8-20(23)9-5-18)13-14-26(17)12-2-3-22(27)19-6-10-21(24)11-7-19/h4-11,17H,2-3,12-16H2,1H3
InChI_3D	1S/C22H26F2N2O/c1-17-15-25(16-18-4-8-20(23)9-5-18)13-14-26(17)12-2-3-22(27)19-6-10-21(24)11-7-19/h4-11,17H,2-3,12-16H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:18,21,20,3,4,1,2,7,8,5,6,22,14,15,16,19,17,10,9,12,11,13,27,26,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s14;;s16;s17;s10;s13;s20;s21;s14s16s19;s15s17s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:1.7305,7.0126,0;2.598,5.5101,0;1.7349,-2.9951,0;-.0001,-2.9951,0;2.6011,7.5152,0;3.4686,6.0127,0;1.7349,-4.0003,0;-.0001,-4.0003,0;1.7334,6.0126,0;.8674,-2.4976,0;3.4745,7.0178,0;.8674,-4.508,0;.8674,5.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.4576,.6979,0;.8674,-1.4976,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,6.0126,0;4.3405,7.5178,0;.8674,-5.508,0;1.2971,7.262,0;2.5973,5.0101,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.5996,8.0152,0;3.9008,5.7614,0;2.1686,-4.249,0;-.4338,-4.249,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL101110_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101110_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101110_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101110_s0_p0.sdf