CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04841_p7 (5183)

Formula C₂₆H₂₇F₂N₂

MW 405.51

InChIKey SMANXXCATUTDDT-DZRHBNLQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 5.4752

PSA 7.68

MR 126.736

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.20432

PM7_Total_Energy_ev -4853.63962

PM7_Electronic_Energy_ev -39545.69417

PM7_Dipole_Debye 3.97063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.256

PM7_LUMO_Energy_ev -3.986

PM7_COSMO_Area_square_ang 436.99

PM7_COSMO_Volue_cubic_ang 512.12

PM7_Electron_Affinity_ev 3.986

PM7_Ionization_Energy_ev 11.256

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -7.621

PM7_Electronigativity_ev 7.621

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 7.988946492434663

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

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

Canonical_SMILES Fc1ccc(cc1)C([N@@H+]1CCN(CC1)C/C=C/c1ccccc1)c1ccc(cc1)F

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/p+1/fC26H27F2N2/h30H/q+1

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/p+1/b7-4+

AuxInfo 1/1/N:1,2,3,20,4,5,19,6,7,8,9,10,11,12,13,25,21,22,23,24,14,15,16,17,18,26,29,30,27,28/E:(2,3)(5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(24,25)(27,28)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+FFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.3715,4.011,0;-1.0446,5.1288,0;.8999,4.9625,0;2.0177,3.6355,0;-3.0191,4.7798,0;-1.6922,5.8976,0;1.6687,5.6101,0;2.7865,4.2831,0;1.7334,-3.9976,0;-1.3875,4.1894,0;1.0784,3.9785,0;-2.6827,5.727,0;2.6159,5.2737,0;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;.8674,-.4976,0;.8674,1.5126,0;-3.327,6.4918,0;3.3807,5.918,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;.4322,-4.2566,0;3.0347,-4.2566,0;-2.5409,3.5406,0;-.5522,5.2159,0;.4295,5.1319,0;2.1048,3.1432,0;-3.5111,4.6906,0;-1.5207,6.3673,0;1.5795,6.102,0;3.2562,4.1116,0;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;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB04841_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04841_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04841_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04841_p7.sdf

Formula	C₂₆H₂₇F₂N₂
MW	405.51
InChIKey	SMANXXCATUTDDT-DZRHBNLQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	5.4752
PSA	7.68
MR	126.736
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.20432
PM7_Total_Energy_ev	-4853.63962
PM7_Electronic_Energy_ev	-39545.69417
PM7_Dipole_Debye	3.97063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.256
PM7_LUMO_Energy_ev	-3.986
PM7_COSMO_Area_square_ang	436.99
PM7_COSMO_Volue_cubic_ang	512.12
PM7_Electron_Affinity_ev	3.986
PM7_Ionization_Energy_ev	11.256
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-7.621
PM7_Electronigativity_ev	7.621
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	7.988946492434663
OPENEYE_Name	1-[bis(4-fluorophenyl)methyl]-4-[(~{E})-cinnamyl]piperazin-1-ium
SMILES	c1ccc(cc1)C=CCN2CC[NH+](CC2)C(c3ccc(cc3)F)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)C([N@@H+]1CCN(CC1)C/C=C/c1ccccc1)c1ccc(cc1)F
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/p+1/fC26H27F2N2/h30H/q+1
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/p+1/b7-4+
AuxInfo	1/1/N:1,2,3,20,4,5,19,6,7,8,9,10,11,12,13,25,21,22,23,24,14,15,16,17,18,26,29,30,27,28/E:(2,3)(5,6)(8,9,10,11)(12,13,14,15)(17,18)(19,20)(22,23)(24,25)(27,28)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+FFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.3715,4.011,0;-1.0446,5.1288,0;.8999,4.9625,0;2.0177,3.6355,0;-3.0191,4.7798,0;-1.6922,5.8976,0;1.6687,5.6101,0;2.7865,4.2831,0;1.7334,-3.9976,0;-1.3875,4.1894,0;1.0784,3.9785,0;-2.6827,5.727,0;2.6159,5.2737,0;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;.8674,-.4976,0;.8674,1.5126,0;-3.327,6.4918,0;3.3807,5.918,0;1.7334,-6.508,0;.4333,-5.7611,0;3.0336,-5.7611,0;.4322,-4.2566,0;3.0347,-4.2566,0;-2.5409,3.5406,0;-.5522,5.2159,0;.4295,5.1319,0;2.1048,3.1432,0;-3.5111,4.6906,0;-1.5207,6.3673,0;1.5795,6.102,0;3.2562,4.1116,0;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;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB04841_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04841_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04841_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04841_p7.sdf