CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06393_p0 (5814)

Formula C₂₄H₂₂F₃N

MW 381.44

InChIKey WJJYZXPHLSLMGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

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 6.05

logP 6.1283

PSA 3.24

MR 112.26

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.00458

PM7_Total_Energy_ev -4827.77785

PM7_Electronic_Energy_ev -34589.88399

PM7_Dipole_Debye 4.6495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 405.17

PM7_COSMO_Volue_cubic_ang 455.19

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 2.8548011335012595

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

SMILES c1ccc2cc(ccc2c1)CCN3CC=C(CC3)c4cccc(c4)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)C1=CCN(CC1)CCc1ccc2c(c1)cccc2)(F)F

InChI 1/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2

InChI_3D 1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,6,22,17,20,23,19,21,10,11,15,12,18,13,14,16,24,26,27,28,25/E:(25,26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;s9d10;d8s11;;s14d17;s17;s18;s20;s15;s22;s16;s19s21s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.8648,8.5223,0;1.7357,8.0192,0;.8697,-2.5013,0;-.0004,8.0198,0;1.7412,7.0136,0;-.8697,6.5172,0;.8653,-1.5013,0;-.0001,-3.0052,0;-.8715,5.5124,0;.8732,5.5133,0;-.8698,-1.5039,0;-.0041,7.0181,0;.8673,6.5162,0;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;.8643,9.0223,0;2.168,8.2703,0;1.3034,-2.75,0;-.4332,8.27,0;2.1741,6.7635,0;-1.3026,6.7674,0;1.298,-1.2506,0;.0021,-3.5052,0;-1.3046,5.2625,0;1.3068,5.2644,0;-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 DB06393_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06393_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06393_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06393_p0.sdf

Formula	C₂₄H₂₂F₃N
MW	381.44
InChIKey	WJJYZXPHLSLMGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
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	6.05
logP	6.1283
PSA	3.24
MR	112.26
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.00458
PM7_Total_Energy_ev	-4827.77785
PM7_Electronic_Energy_ev	-34589.88399
PM7_Dipole_Debye	4.6495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	405.17
PM7_COSMO_Volue_cubic_ang	455.19
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	2.8548011335012595
OPENEYE_Name	(1~{R})-1-[2-(2-naphthyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2~{H}-pyridine
SMILES	c1ccc2cc(ccc2c1)CCN3CC=C(CC3)c4cccc(c4)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)C1=CCN(CC1)CCc1ccc2c(c1)cccc2)(F)F
InChI	1/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2
InChI_3D	1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,6,22,17,20,23,19,21,10,11,15,12,18,13,14,16,24,26,27,28,25/E:(25,26,27)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;s9d10;d8s11;;s14d17;s17;s18;s20;s15;s22;s16;s19s21s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:.8648,8.5223,0;1.7357,8.0192,0;.8697,-2.5013,0;-.0004,8.0198,0;1.7412,7.0136,0;-.8697,6.5172,0;.8653,-1.5013,0;-.0001,-3.0052,0;-.8715,5.5124,0;.8732,5.5133,0;-.8698,-1.5039,0;-.0041,7.0181,0;.8673,6.5162,0;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;.8643,9.0223,0;2.168,8.2703,0;1.3034,-2.75,0;-.4332,8.27,0;2.1741,6.7635,0;-1.3026,6.7674,0;1.298,-1.2506,0;.0021,-3.5052,0;-1.3046,5.2625,0;1.3068,5.2644,0;-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	DB06393_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06393_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06393_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06393_p0.sdf