CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05454_p7 (5446)

Formula C₂₆H₂₅F₃N

MW 408.49

InChIKey CNEWKIDCGDXBDE-NHCVPHBVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.86

logP 6.8563

PSA 4.44

MR 121.153

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.46265

PM7_Total_Energy_ev -5107.69535

PM7_Electronic_Energy_ev -37952.66772

PM7_Dipole_Debye 5.4083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.337

PM7_LUMO_Energy_ev -3.819

PM7_COSMO_Area_square_ang 441.78

PM7_COSMO_Volue_cubic_ang 498.35

PM7_Electron_Affinity_ev 3.819

PM7_Ionization_Energy_ev 11.337

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -7.578

PM7_Electronigativity_ev 7.578

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 7.6384788507581804

OPENEYE_Name (1~{R})-1-[2-(4-phenylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridin-1-ium

SMILES c1ccc(cc1)c2ccc(cc2)CC[NH+]3CC=C(CC3)c4cccc(c4)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)C1=CC[N@@H+](CC1)CCc1ccc(cc1)c1ccccc1)(F)F

InChI 1/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2/p+1/fC26H25F3N/h30H/q+1

InChI_3D 1S/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,12,7,8,24,19,22,25,21,23,13,17,14,15,20,16,18,26,28,29,30,27/E:(2,3)(5,6)(9,10)(11,12)(27,28,29)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCN+FFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;s4;d7;s8;;d5s6;s7d8s14;s9d13;s11d12;d10s13;;s16d19;s19;s20;s22;s17;s24;s18;s21s23s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-5.651,8.7181,0;-4.667,8.8966,0;-5.9939,7.7787,0;.8697,-2.5013,0;-4.0193,8.1278,0;-5.3462,7.01,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.8653,-1.5013,0;-.0001,-3.0052,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.8698,-1.5039,0;-4.3557,7.1806,0;-3.7114,6.4158,0;0,-1,0;-2.4161,4.8783,0;-.8743,-2.509,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.7396,-3.0103,0;0,2.0104,0;-1.2383,-3.8756,0;-2.2408,-2.145,0;-2.6049,-3.5115,0;-5.9731,9.1005,0;-4.4976,9.367,0;-6.4862,7.6916,0;1.3034,-2.75,0;-3.5274,8.2171,0;-5.5177,6.5403,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.298,-1.2506,0;.0021,-3.5052,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.3024,-1.2532,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB05454_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05454_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05454_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05454_p7.sdf

Formula	C₂₆H₂₅F₃N
MW	408.49
InChIKey	CNEWKIDCGDXBDE-NHCVPHBVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.86
logP	6.8563
PSA	4.44
MR	121.153
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.46265
PM7_Total_Energy_ev	-5107.69535
PM7_Electronic_Energy_ev	-37952.66772
PM7_Dipole_Debye	5.4083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.337
PM7_LUMO_Energy_ev	-3.819
PM7_COSMO_Area_square_ang	441.78
PM7_COSMO_Volue_cubic_ang	498.35
PM7_Electron_Affinity_ev	3.819
PM7_Ionization_Energy_ev	11.337
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-7.578
PM7_Electronigativity_ev	7.578
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	7.6384788507581804
OPENEYE_Name	(1~{R})-1-[2-(4-phenylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1ccc(cc1)c2ccc(cc2)CC[NH+]3CC=C(CC3)c4cccc(c4)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)C1=CC[N@@H+](CC1)CCc1ccc(cc1)c1ccccc1)(F)F
InChI	1/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2/p+1/fC26H25F3N/h30H/q+1
InChI_3D	1S/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,12,7,8,24,19,22,25,21,23,13,17,14,15,20,16,18,26,28,29,30,27/E:(2,3)(5,6)(9,10)(11,12)(27,28,29)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCN+FFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;;d4;s4;d7;s8;;d5s6;s7d8s14;s9d13;s11d12;d10s13;;s16d19;s19;s20;s22;s17;s24;s18;s21s23s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:-5.651,8.7181,0;-4.667,8.8966,0;-5.9939,7.7787,0;.8697,-2.5013,0;-4.0193,8.1278,0;-5.3462,7.01,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.8653,-1.5013,0;-.0001,-3.0052,0;-2.0798,5.8255,0;-3.4067,4.7077,0;-.8698,-1.5039,0;-4.3557,7.1806,0;-3.7114,6.4158,0;0,-1,0;-2.4161,4.8783,0;-.8743,-2.509,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.7396,-3.0103,0;0,2.0104,0;-1.2383,-3.8756,0;-2.2408,-2.145,0;-2.6049,-3.5115,0;-5.9731,9.1005,0;-4.4976,9.367,0;-6.4862,7.6916,0;1.3034,-2.75,0;-3.5274,8.2171,0;-5.5177,6.5403,0;-2.558,7.0647,0;-4.5467,5.3894,0;1.298,-1.2506,0;.0021,-3.5052,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.3024,-1.2532,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB05454_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05454_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05454_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05454_p7.sdf