CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04841_p0 (5182)

Formula C₂₆H₂₆F₂N₂

MW 404.5

InChIKey SMANXXCATUTDDT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 5.261

PSA 6.48

MR 125.773

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.02608

PM7_Total_Energy_ev -4846.35995

PM7_Electronic_Energy_ev -39043.47903

PM7_Dipole_Debye 2.12982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 435.79

PM7_COSMO_Volue_cubic_ang 507.61

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.479573719801179

OPENEYE_Name 1-[bis(4-fluorophenyl)methyl]-4-[(~{E})-cinnamyl]piperazine

SMILES c1ccc(cc1)C=CCN2CCN(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)C/C=C/c1ccccc1

InChI 1/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2

InChI_3D 1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+

AuxInfo 1/0/N:1,2,3,20,4,5,19,6,7,8,9,10,11,12,13,25,21,22,23,24,14,15,16,17,18,26,29,30,27,28/E:(2,3)(5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(24,25)(27,28)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;s14;w19;;;s21;s22;s20;s15s16;s21s22s25;s23s24s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;.8659,-4.5053,0;2.6009,-4.5053,0;-.0001,5.5101,0;1.7349,5.5101,0;3.1149,4.1301,0;3.1149,2.3951,0;-.0001,6.5153,0;1.7349,6.5153,0;4.1201,4.1301,0;4.1201,2.3951,0;1.7334,-3.9976,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,7.023,0;4.6278,3.2626,0;1.7334,-2.9976,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;.8674,8.023,0;5.6278,3.2626,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;.4322,-4.2566,0;3.0347,-4.2566,0;-.4327,5.2595,0;2.1676,5.2595,0;2.8643,4.5627,0;2.8643,1.9625,0;-.4338,6.764,0;2.1686,6.764,0;4.3688,4.5638,0;4.3688,1.9614,0;2.1664,-2.7476,0;.4344,-2.7476,0;-.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;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;

Duplicates DB04841_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04841_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04841_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04841_p0.sdf

Formula	C₂₆H₂₆F₂N₂
MW	404.5
InChIKey	SMANXXCATUTDDT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	5.261
PSA	6.48
MR	125.773
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.02608
PM7_Total_Energy_ev	-4846.35995
PM7_Electronic_Energy_ev	-39043.47903
PM7_Dipole_Debye	2.12982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	435.79
PM7_COSMO_Volue_cubic_ang	507.61
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.479573719801179
OPENEYE_Name	1-[bis(4-fluorophenyl)methyl]-4-[(~{E})-cinnamyl]piperazine
SMILES	c1ccc(cc1)C=CCN2CCN(CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)C/C=C/c1ccccc1
InChI	1/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2
InChI_3D	1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+
AuxInfo	1/0/N:1,2,3,20,4,5,19,6,7,8,9,10,11,12,13,25,21,22,23,24,14,15,16,17,18,26,29,30,27,28/E:(2,3)(5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(24,25)(27,28)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;s14;w19;;;s21;s22;s20;s15s16;s21s22s25;s23s24s26;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;.8659,-4.5053,0;2.6009,-4.5053,0;-.0001,5.5101,0;1.7349,5.5101,0;3.1149,4.1301,0;3.1149,2.3951,0;-.0001,6.5153,0;1.7349,6.5153,0;4.1201,4.1301,0;4.1201,2.3951,0;1.7334,-3.9976,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,7.023,0;4.6278,3.2626,0;1.7334,-2.9976,0;.8674,-2.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-.4976,0;.8674,1.5126,0;.8674,8.023,0;5.6278,3.2626,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;.4322,-4.2566,0;3.0347,-4.2566,0;-.4327,5.2595,0;2.1676,5.2595,0;2.8643,4.5627,0;2.8643,1.9625,0;-.4338,6.764,0;2.1686,6.764,0;4.3688,4.5638,0;4.3688,1.9614,0;2.1664,-2.7476,0;.4344,-2.7476,0;-.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;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;
Duplicates	DB04841_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04841_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04841_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04841_p0.sdf