CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17028_p7 (13272)

Formula C₂₈H₃₁F₂N₂O

MW 449.57

InChIKey DASHZBBQOARCMQ-FHTBCFPGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.83

logP 5.4918

PSA 16.91

MR 137.435

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.86189

PM7_Total_Energy_ev -5448.60677

PM7_Electronic_Energy_ev -47651.70669

PM7_Dipole_Debye 9.20081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.23

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 467.37

PM7_COSMO_Volue_cubic_ang 570.06

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 11.23

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -7.434

PM7_Electronigativity_ev 7.434

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 7.279288198103266

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

SMILES c1ccc(cc1)C=CCN2CC[NH+](CC2)CCOC(c3ccc(cc3)F)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)C(c1ccc(cc1)F)OCC[N@@H+]1CCN(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/p+1/fC28H31F2N2O/h32H/q+1

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/p+1/b7-4+

AuxInfo 1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;.8659,-4.5053,0;2.6009,-4.5053,0;-1.6064,6.7737,0;-.4887,5.4467,0;-2.7792,3.5172,0;-3.897,4.8441,0;-.8377,7.4213,0;.2801,6.0943,0;-3.548,2.8696,0;-4.6658,4.1965,0;1.7334,-3.9976,0;-1.428,5.7897,0;-2.9576,4.5012,0;.1095,7.0849,0;-4.4952,3.2059,0;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;-.2601,2.851,0;-.9043,3.6158,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;.8743,7.7292,0;-5.26,2.5617,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;.4322,-4.2566,0;3.0347,-4.2566,0;-2.0769,6.9431,0;-.4016,4.9544,0;-2.3088,3.3478,0;-3.9841,5.3365,0;-.9269,7.9133,0;.7498,5.9229,0;-3.4588,2.3776,0;-5.1355,4.368,0;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;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-2.515,5.5278,0;1.1895,1.895,0;

Duplicates DB17028_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17028_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17028_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17028_p7.sdf

Formula	C₂₈H₃₁F₂N₂O
MW	449.57
InChIKey	DASHZBBQOARCMQ-FHTBCFPGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.83
logP	5.4918
PSA	16.91
MR	137.435
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.86189
PM7_Total_Energy_ev	-5448.60677
PM7_Electronic_Energy_ev	-47651.70669
PM7_Dipole_Debye	9.20081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.23
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	467.37
PM7_COSMO_Volue_cubic_ang	570.06
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	11.23
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-7.434
PM7_Electronigativity_ev	7.434
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	7.279288198103266
OPENEYE_Name	1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(~{E})-cinnamyl]piperazin-1-ium
SMILES	c1ccc(cc1)C=CCN2CC[NH+](CC2)CCOC(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C(c1ccc(cc1)F)OCC[N@@H+]1CCN(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/p+1/fC28H31F2N2O/h32H/q+1
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/p+1/b7-4+
AuxInfo	1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:1.7334,-6.008,0;.8659,-5.5105,0;2.6009,-5.5105,0;.8659,-4.5053,0;2.6009,-4.5053,0;-1.6064,6.7737,0;-.4887,5.4467,0;-2.7792,3.5172,0;-3.897,4.8441,0;-.8377,7.4213,0;.2801,6.0943,0;-3.548,2.8696,0;-4.6658,4.1965,0;1.7334,-3.9976,0;-1.428,5.7897,0;-2.9576,4.5012,0;.1095,7.0849,0;-4.4952,3.2059,0;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;-.2601,2.851,0;-.9043,3.6158,0;-2.1928,5.1454,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;.8743,7.7292,0;-5.26,2.5617,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;.4322,-4.2566,0;3.0347,-4.2566,0;-2.0769,6.9431,0;-.4016,4.9544,0;-2.3088,3.3478,0;-3.9841,5.3365,0;-.9269,7.9133,0;.7498,5.9229,0;-3.4588,2.3776,0;-5.1355,4.368,0;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;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-2.515,5.5278,0;1.1895,1.895,0;
Duplicates	DB17028_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17028_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17028_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17028_p7.sdf