CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17028_p0 (13271)

Formula C₂₈H₃₀F₂N₂O

MW 448.56

InChIKey DASHZBBQOARCMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.83

logP 5.2776

PSA 15.71

MR 136.472

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.91695

PM7_Total_Energy_ev -5441.0876

PM7_Electronic_Energy_ev -46201.51398

PM7_Dipole_Debye 2.90105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 478.42

PM7_COSMO_Volue_cubic_ang 567.24

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.516

PM7_Global_Hardness_ev 4.258

PM7_Global_Softness_ev 0.23485204321277595

PM7_Chemical_Potential_ev -4.516

PM7_Electronigativity_ev 4.516

PM7_Back_Donation_Energy_ev -1.0645

PM7_Electrophilicity_ev 2.394816345702208

OPENEYE_Name 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(~{E})-cinnamyl]piperazine

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

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)C/C=C/c1ccccc1

InChI 1/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2

InChI_3D 1S/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2/b7-4+

AuxInfo 1/0/N:1,2,3,20,4,5,19,6,7,8,9,10,11,12,13,25,21,22,23,24,26,27,14,15,16,17,18,28,32,33,29,30,31/E:(2,3)(5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(24,25)(26,27)(29,30)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;s14;w19;;;s21;s22;s20;;s26;s15s16;s21s22s25;s23s24s26;s27s28;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;s26;s27;s27;s28;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;.8659,-4.5053,0;2.6009,-4.5053,0;2.3649,6.3801,0;2.3649,4.6451,0;-.6301,4.6451,0;-.6301,6.3801,0;3.3701,6.3801,0;3.3701,4.6451,0;-1.6353,4.6451,0;-1.6353,6.3801,0;1.7334,-3.9976,0;1.8674,5.5126,0;-.1326,5.5126,0;3.8778,5.5126,0;-2.143,5.5126,0;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;.8674,2.5126,0;.8674,3.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;4.8778,5.5126,0;-3.143,5.5126,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;.4322,-4.2566,0;3.0347,-4.2566,0;2.1143,6.8127,0;2.1143,4.2124,0;-.3795,4.2125,0;-.3795,6.8128,0;3.6188,6.8138,0;3.6188,4.2114,0;-1.884,4.2114,0;-1.884,6.8138,0;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;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;.8674,6.0126,0;

Duplicates DB17028_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17028_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17028_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17028_p0.sdf

Formula	C₂₈H₃₀F₂N₂O
MW	448.56
InChIKey	DASHZBBQOARCMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.83
logP	5.2776
PSA	15.71
MR	136.472
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.91695
PM7_Total_Energy_ev	-5441.0876
PM7_Electronic_Energy_ev	-46201.51398
PM7_Dipole_Debye	2.90105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	478.42
PM7_COSMO_Volue_cubic_ang	567.24
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.516
PM7_Global_Hardness_ev	4.258
PM7_Global_Softness_ev	0.23485204321277595
PM7_Chemical_Potential_ev	-4.516
PM7_Electronigativity_ev	4.516
PM7_Back_Donation_Energy_ev	-1.0645
PM7_Electrophilicity_ev	2.394816345702208
OPENEYE_Name	1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(~{E})-cinnamyl]piperazine
SMILES	c1ccc(cc1)C=CCN2CCN(CC2)CCOC(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)OCCN1CCN(CC1)C/C=C/c1ccccc1
InChI	1/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2
InChI_3D	1S/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2/b7-4+
AuxInfo	1/0/N:1,2,3,20,4,5,19,6,7,8,9,10,11,12,13,25,21,22,23,24,26,27,14,15,16,17,18,28,32,33,29,30,31/E:(2,3)(5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(24,25)(26,27)(29,30)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;s14;w19;;;s21;s22;s20;;s26;s15s16;s21s22s25;s23s24s26;s27s28;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;s26;s27;s27;s28;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;.8659,-4.5053,0;2.6009,-4.5053,0;2.3649,6.3801,0;2.3649,4.6451,0;-.6301,4.6451,0;-.6301,6.3801,0;3.3701,6.3801,0;3.3701,4.6451,0;-1.6353,4.6451,0;-1.6353,6.3801,0;1.7334,-3.9976,0;1.8674,5.5126,0;-.1326,5.5126,0;3.8778,5.5126,0;-2.143,5.5126,0;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;.8674,2.5126,0;.8674,3.5126,0;.8674,5.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;4.8778,5.5126,0;-3.143,5.5126,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;.4322,-4.2566,0;3.0347,-4.2566,0;2.1143,6.8127,0;2.1143,4.2124,0;-.3795,4.2125,0;-.3795,6.8128,0;3.6188,6.8138,0;3.6188,4.2114,0;-1.884,4.2114,0;-1.884,6.8138,0;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;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;.8674,6.0126,0;
Duplicates	DB17028_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17028_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17028_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17028_p0.sdf