CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06393_p7 (5815)

Formula C₂₄H₂₃F₃N

MW 382.45

InChIKey WJJYZXPHLSLMGE-VKEAGVJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

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 6.05

logP 6.3425

PSA 4.44

MR 113.223

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.30648

PM7_Total_Energy_ev -4835.05395

PM7_Electronic_Energy_ev -35060.3359

PM7_Dipole_Debye 7.14203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.099

PM7_LUMO_Energy_ev -3.817

PM7_COSMO_Area_square_ang 408.85

PM7_COSMO_Volue_cubic_ang 460.98

PM7_Electron_Affinity_ev 3.817

PM7_Ionization_Energy_ev 11.099

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -7.458

PM7_Electronigativity_ev 7.458

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 7.638253776435045

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

SMILES c1ccc2cc(ccc2c1)CC[NH+]3CC=C(CC3)c4cccc(c4)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)C1=CC[N@@H+](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/p+1/fC24H23F3N/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCN+FFFHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-4.0174,8.1213,0;-3.0272,8.2976,0;.8697,-2.5013,0;-4.3553,7.1796,0;-2.3751,7.5322,0;-4.052,5.4704,0;.8653,-1.5013,0;-.0001,-3.0052,0;-3.406,4.7007,0;-2.0723,5.8256,0;-.8698,-1.5039,0;-3.7128,6.4111,0;-2.7229,6.5887,0;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;-4.3399,8.5033,0;-2.8584,8.7683,0;1.3034,-2.75,0;-4.8476,7.0921,0;-1.8829,7.6199,0;-4.5443,5.3828,0;1.298,-1.2506,0;.0021,-3.5052,0;-3.5763,4.2306,0;-1.5803,5.9145,0;-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 DB06393_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06393_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06393_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06393_p7.sdf

Formula	C₂₄H₂₃F₃N
MW	382.45
InChIKey	WJJYZXPHLSLMGE-VKEAGVJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
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	6.05
logP	6.3425
PSA	4.44
MR	113.223
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.30648
PM7_Total_Energy_ev	-4835.05395
PM7_Electronic_Energy_ev	-35060.3359
PM7_Dipole_Debye	7.14203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.099
PM7_LUMO_Energy_ev	-3.817
PM7_COSMO_Area_square_ang	408.85
PM7_COSMO_Volue_cubic_ang	460.98
PM7_Electron_Affinity_ev	3.817
PM7_Ionization_Energy_ev	11.099
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-7.458
PM7_Electronigativity_ev	7.458
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	7.638253776435045
OPENEYE_Name	(1~{R})-1-[2-(2-naphthyl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridin-1-ium
SMILES	c1ccc2cc(ccc2c1)CC[NH+]3CC=C(CC3)c4cccc(c4)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)C1=CC[N@@H+](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/p+1/fC24H23F3N/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCN+FFFHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-4.0174,8.1213,0;-3.0272,8.2976,0;.8697,-2.5013,0;-4.3553,7.1796,0;-2.3751,7.5322,0;-4.052,5.4704,0;.8653,-1.5013,0;-.0001,-3.0052,0;-3.406,4.7007,0;-2.0723,5.8256,0;-.8698,-1.5039,0;-3.7128,6.4111,0;-2.7229,6.5887,0;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;-4.3399,8.5033,0;-2.8584,8.7683,0;1.3034,-2.75,0;-4.8476,7.0921,0;-1.8829,7.6199,0;-4.5443,5.3828,0;1.298,-1.2506,0;.0021,-3.5052,0;-3.5763,4.2306,0;-1.5803,5.9145,0;-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	DB06393_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06393_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06393_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06393_p7.sdf