CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16204_p0 (12909)

Formula C₂₃H₂₁F₃N₂

MW 382.43

InChIKey ZXXHOPNSTZKWRI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 5.5233

PSA 16.13

MR 110.055

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.32141

PM7_Total_Energy_ev -4877.51465

PM7_Electronic_Energy_ev -34667.66364

PM7_Dipole_Debye 3.28237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 402.45

PM7_COSMO_Volue_cubic_ang 450.41

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -5.0755

PM7_Electronigativity_ev 5.0755

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 3.2728624380637785

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

SMILES c1cc(cc(c1)C(F)(F)F)C2=CCN(CC2)CCc3ccc4ccncc4c3

Canonical_SMILES FC(c1cccc(c1)C1=CCN(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

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

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNFFFHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.949,3.991,0;.8707,-.4993,0;-6.0793,3.4973,0;-6.9535,4.9962,0;;2.6039,-.5053,0;.8707,1.5185,0;-5.2185,5.0039,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;-5.214,3.9987,0;0,1.0089,0;-6.0882,5.5077,0;-3.4834,4.0063,0;-4.3465,3.5012,0;-2.6114,3.5063,0;-4.3465,2.5012,0;-3.4745,2.0012,0;-.8675,1.5063,0;-1.735,2.0038,0;-6.0926,6.5077,0;3.4848,1.0014,0;-2.6025,2.5012,0;-7.0926,6.5033,0;-5.0926,6.5121,0;-6.097,7.5077,0;-7.3806,3.7385,0;.8712,-.9993,0;-6.0771,2.9974,0;-7.3883,5.243,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;-4.7858,5.2545,0;3.9121,-.2597,0;2.614,2.0125,0;-3.4856,4.5063,0;-2.4427,3.977,0;-2.1184,3.4229,0;-4.5165,2.031,0;-4.839,2.5875,0;-3.1534,1.6179,0;-3.7955,1.6178,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.9837,1.57,0;-1.4863,2.4375,0;

Duplicates DB16204_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16204_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16204_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16204_p0.sdf

Formula	C₂₃H₂₁F₃N₂
MW	382.43
InChIKey	ZXXHOPNSTZKWRI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	5.5233
PSA	16.13
MR	110.055
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.32141
PM7_Total_Energy_ev	-4877.51465
PM7_Electronic_Energy_ev	-34667.66364
PM7_Dipole_Debye	3.28237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	402.45
PM7_COSMO_Volue_cubic_ang	450.41
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-5.0755
PM7_Electronigativity_ev	5.0755
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	3.2728624380637785
OPENEYE_Name	7-[2-[(1~{R})-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2~{H}-pyridin-1-yl]ethyl]isoquinoline
SMILES	c1cc(cc(c1)C(F)(F)F)C2=CCN(CC2)CCc3ccc4ccncc4c3
Canonical_SMILES	FC(c1cccc(c1)C1=CCN(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
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
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNNFFFHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.949,3.991,0;.8707,-.4993,0;-6.0793,3.4973,0;-6.9535,4.9962,0;;2.6039,-.5053,0;.8707,1.5185,0;-5.2185,5.0039,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;-5.214,3.9987,0;0,1.0089,0;-6.0882,5.5077,0;-3.4834,4.0063,0;-4.3465,3.5012,0;-2.6114,3.5063,0;-4.3465,2.5012,0;-3.4745,2.0012,0;-.8675,1.5063,0;-1.735,2.0038,0;-6.0926,6.5077,0;3.4848,1.0014,0;-2.6025,2.5012,0;-7.0926,6.5033,0;-5.0926,6.5121,0;-6.097,7.5077,0;-7.3806,3.7385,0;.8712,-.9993,0;-6.0771,2.9974,0;-7.3883,5.243,0;-.4326,-.2506,0;2.6011,-1.0053,0;.8707,2.0185,0;-4.7858,5.2545,0;3.9121,-.2597,0;2.614,2.0125,0;-3.4856,4.5063,0;-2.4427,3.977,0;-2.1184,3.4229,0;-4.5165,2.031,0;-4.839,2.5875,0;-3.1534,1.6179,0;-3.7955,1.6178,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.9837,1.57,0;-1.4863,2.4375,0;
Duplicates	DB16204_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16204_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16204_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16204_p0.sdf