CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16204_p7 (12910)

Formula C₂₃H₂₂F₃N₂

MW 383.44

InChIKey ZXXHOPNSTZKWRI-XFXJKNSQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 5.7375

PSA 17.33

MR 111.018

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.29809

PM7_Total_Energy_ev -4884.69085

PM7_Electronic_Energy_ev -35133.90689

PM7_Dipole_Debye 5.84011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.524

PM7_LUMO_Energy_ev -3.922

PM7_COSMO_Area_square_ang 404.97

PM7_COSMO_Volue_cubic_ang 454.82

PM7_Electron_Affinity_ev 3.922

PM7_Ionization_Energy_ev 11.524

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -7.723

PM7_Electronigativity_ev 7.723

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 7.845925940541963

OPENEYE_Name 7-[2-[(1~{R})-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridin-1-ium-1-yl]ethyl]isoquinoline

SMILES c1cc(cc(c1)C(F)(F)F)C2=CC[NH+](CC2)CCc3ccc4ccncc4c3

Canonical_SMILES FC(c1cccc(c1)C1=CC[N@@H+](CC1)CCc1ccc2c(c1)cncc2)(F)F

InChI 1/C23H21F3N2/c24-23(25,26)22-3-1-2-20(15-22)19-8-12-28(13-9-19)11-7-17-4-5-18-6-10-27-16-21(18)14-17/h1-6,8,10,14-16H,7,9,11-13H2/p+1/fC23H22F3N2/h28H/q+1

InChI_3D 1S/C23H21F3N2/c24-23(25,26)22-3-1-2-20(15-22)19-8-12-28(13-9-19)11-7-17-4-5-18-6-10-27-16-21(18)14-17/h1-6,8,10,14-16H,7,9,11-13H2/p+1

AuxInfo 1/1/N:1,3,4,5,2,6,21,16,19,9,22,18,20,7,8,10,14,11,17,13,12,15,23,26,27,28,24,25/E:(24,25,26)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNN+FFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;d6;;s2s6;s7s10d11;s3d8;s5d7;d4s8;;s13d16;s16;s17;s19;s14;s21;s15;s9d10;s18s20s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-5.6174,6.8141,0;.8707,-.4993,0;-5.2703,5.8762,0;-4.9731,7.5857,0;;2.6039,-.5053,0;.8707,1.5185,0;-3.6413,6.4737,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;-4.2856,5.7021,0;0,1.0089,0;-3.9818,7.4194,0;-2.9571,4.5929,0;-3.9426,4.7627,0;-2.6124,3.6487,0;-4.5869,3.9979,0;-4.2421,3.0537,0;-.8675,1.5063,0;-1.735,2.0038,0;-3.3409,8.187,0;3.4848,1.0014,0;-3.2531,2.8743,0;-4.1085,8.8279,0;-2.5733,7.5461,0;-2.7,8.9546,0;-6.1101,6.899,0;.8712,-.9993,0;-5.5908,5.4924,0;-5.1467,8.0546,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;-3.149,6.3866,0;3.9121,-.2597,0;2.614,2.0125,0;-2.6366,4.9767,0;-2.1801,3.9,0;-2.2891,3.2673,0;-5.0199,3.7479,0;-4.9079,4.3812,0;-4.2436,2.5537,0;-4.7346,2.9673,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.9837,1.57,0;-1.4863,2.4375,0;-3.4246,2.4046,0;

Duplicates DB16204_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16204_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16204_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16204_p7.sdf

Formula	C₂₃H₂₂F₃N₂
MW	383.44
InChIKey	ZXXHOPNSTZKWRI-XFXJKNSQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	5.7375
PSA	17.33
MR	111.018
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.29809
PM7_Total_Energy_ev	-4884.69085
PM7_Electronic_Energy_ev	-35133.90689
PM7_Dipole_Debye	5.84011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.524
PM7_LUMO_Energy_ev	-3.922
PM7_COSMO_Area_square_ang	404.97
PM7_COSMO_Volue_cubic_ang	454.82
PM7_Electron_Affinity_ev	3.922
PM7_Ionization_Energy_ev	11.524
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-7.723
PM7_Electronigativity_ev	7.723
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	7.845925940541963
OPENEYE_Name	7-[2-[(1~{R})-4-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridin-1-ium-1-yl]ethyl]isoquinoline
SMILES	c1cc(cc(c1)C(F)(F)F)C2=CC[NH+](CC2)CCc3ccc4ccncc4c3
Canonical_SMILES	FC(c1cccc(c1)C1=CC[N@@H+](CC1)CCc1ccc2c(c1)cncc2)(F)F
InChI	1/C23H21F3N2/c24-23(25,26)22-3-1-2-20(15-22)19-8-12-28(13-9-19)11-7-17-4-5-18-6-10-27-16-21(18)14-17/h1-6,8,10,14-16H,7,9,11-13H2/p+1/fC23H22F3N2/h28H/q+1
InChI_3D	1S/C23H21F3N2/c24-23(25,26)22-3-1-2-20(15-22)19-8-12-28(13-9-19)11-7-17-4-5-18-6-10-27-16-21(18)14-17/h1-6,8,10,14-16H,7,9,11-13H2/p+1
AuxInfo	1/1/N:1,3,4,5,2,6,21,16,19,9,22,18,20,7,8,10,14,11,17,13,12,15,23,26,27,28,24,25/E:(24,25,26)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNN+FFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;;d6;;s2s6;s7s10d11;s3d8;s5d7;d4s8;;s13d16;s16;s17;s19;s14;s21;s15;s9d10;s18s20s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-5.6174,6.8141,0;.8707,-.4993,0;-5.2703,5.8762,0;-4.9731,7.5857,0;;2.6039,-.5053,0;.8707,1.5185,0;-3.6413,6.4737,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;-4.2856,5.7021,0;0,1.0089,0;-3.9818,7.4194,0;-2.9571,4.5929,0;-3.9426,4.7627,0;-2.6124,3.6487,0;-4.5869,3.9979,0;-4.2421,3.0537,0;-.8675,1.5063,0;-1.735,2.0038,0;-3.3409,8.187,0;3.4848,1.0014,0;-3.2531,2.8743,0;-4.1085,8.8279,0;-2.5733,7.5461,0;-2.7,8.9546,0;-6.1101,6.899,0;.8712,-.9993,0;-5.5908,5.4924,0;-5.1467,8.0546,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;-3.149,6.3866,0;3.9121,-.2597,0;2.614,2.0125,0;-2.6366,4.9767,0;-2.1801,3.9,0;-2.2891,3.2673,0;-5.0199,3.7479,0;-4.9079,4.3812,0;-4.2436,2.5537,0;-4.7346,2.9673,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.9837,1.57,0;-1.4863,2.4375,0;-3.4246,2.4046,0;
Duplicates	DB16204_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16204_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16204_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16204_p7.sdf