CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05454_p0 (5445)

Formula C₂₆H₂₄F₃N

MW 407.48

InChIKey CNEWKIDCGDXBDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.86

logP 6.6421

PSA 3.24

MR 120.19

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.861

PM7_Total_Energy_ev -5100.41977

PM7_Electronic_Energy_ev -37467.38923

PM7_Dipole_Debye 4.65691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 437.77

PM7_COSMO_Volue_cubic_ang 491.25

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.809931386861314

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

SMILES c1ccc(cc1)c2ccc(cc2)CCN3CC=C(CC3)c4cccc(c4)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)C1=CCN(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

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

AuxInfo 1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,10.0312,0;.8675,9.5337,0;-.8675,9.5337,0;.8697,-2.5013,0;.8675,8.5285,0;-.8675,8.5285,0;.8675,6.5233,0;-.8675,6.5233,0;.8653,-1.5013,0;-.0001,-3.0052,0;.8675,5.5181,0;-.8675,5.5181,0;-.8698,-1.5039,0;0,8.0208,0;0,7.0208,0;0,-1,0;0,5.0104,0;-.8743,-2.509,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;-1.7396,-3.0103,0;0,2.0104,0;-1.2383,-3.8756,0;-2.2408,-2.145,0;-2.6049,-3.5115,0;0,10.5312,0;1.3001,9.7843,0;-1.3002,9.7843,0;1.3034,-2.75,0;1.3012,8.2798,0;-1.3013,8.2798,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.298,-1.2506,0;.0021,-3.5052,0;1.3012,5.2694,0;-1.3012,5.2694,0;-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;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB05454_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05454_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05454_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05454_p0.sdf

Formula	C₂₆H₂₄F₃N
MW	407.48
InChIKey	CNEWKIDCGDXBDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.86
logP	6.6421
PSA	3.24
MR	120.19
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.861
PM7_Total_Energy_ev	-5100.41977
PM7_Electronic_Energy_ev	-37467.38923
PM7_Dipole_Debye	4.65691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	437.77
PM7_COSMO_Volue_cubic_ang	491.25
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.809931386861314
OPENEYE_Name	(1~{R})-1-[2-(4-phenylphenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2~{H}-pyridine
SMILES	c1ccc(cc1)c2ccc(cc2)CCN3CC=C(CC3)c4cccc(c4)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)C1=CCN(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
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
AuxInfo	1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNFFFHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,10.0312,0;.8675,9.5337,0;-.8675,9.5337,0;.8697,-2.5013,0;.8675,8.5285,0;-.8675,8.5285,0;.8675,6.5233,0;-.8675,6.5233,0;.8653,-1.5013,0;-.0001,-3.0052,0;.8675,5.5181,0;-.8675,5.5181,0;-.8698,-1.5039,0;0,8.0208,0;0,7.0208,0;0,-1,0;0,5.0104,0;-.8743,-2.509,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;-1.7396,-3.0103,0;0,2.0104,0;-1.2383,-3.8756,0;-2.2408,-2.145,0;-2.6049,-3.5115,0;0,10.5312,0;1.3001,9.7843,0;-1.3002,9.7843,0;1.3034,-2.75,0;1.3012,8.2798,0;-1.3013,8.2798,0;1.3001,6.7739,0;-1.3002,6.7739,0;1.298,-1.2506,0;.0021,-3.5052,0;1.3012,5.2694,0;-1.3012,5.2694,0;-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;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB05454_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05454_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05454_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05454_p0.sdf