CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01419_p0 (1594)

Formula C₃₀H₂₆F₆N₄O₂

MW 588.56

InChIKey NWGGKKGAFZIVBJ-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.88

logP 7.0709

PSA 57.7

MR 153.158

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.32297

PM7_Total_Energy_ev -8164.87114

PM7_Electronic_Energy_ev -78006.51037

PM7_Dipole_Debye 7.19012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -1.581

PM7_COSMO_Area_square_ang 469.42

PM7_COSMO_Volue_cubic_ang 659.18

PM7_Electron_Affinity_ev 1.581

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 6.895

PM7_Global_Hardness_ev 3.4475

PM7_Global_Softness_ev 0.290065264684554

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -0.861875

PM7_Electrophilicity_ev 3.6672679115300943

OPENEYE_Name 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)-4-quinolyl]amino]benzoate

SMILES c1ccc(c(c1)C(=O)OCCN2CCN(CC2)c3cccc(c3)C(F)(F)F)Nc4ccnc5c4ccc(c5)C(F)(F)F

Canonical_SMILES O=C(c1ccccc1Nc1ccnc2c1ccc(c2)C(F)(F)F)OCCN1CCN(CC1)c1cccc(c1)C(F)(F)F

InChI 1/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)/f/h38H

InChI_3D 1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)

AuxInfo 1/1/N:1,2,3,6,8,5,9,7,4,10,13,25,26,23,24,27,28,12,11,17,16,19,14,15,20,21,18,22,30,29,40,41,42,37,38,39,31,34,33,32,35,36/E:(12,13)(14,15)(31,32,33)(34,35,36)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s3;s2;;;;d10;s4;d5;s7d11;s6d12;s11s14;d8s12;d9s15;s10d14;s15;;;s23;s24;;s27;s16;s17;s13d18;s19s23s24;s25s26s27;s20s21;d22;s22s28;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;/rC:5.8444,-3.4036,0;5.8529,-2.4036,0;-3.716,-7.8862,0;.8707,-.4993,0;4.977,-3.9013,0;-4.5793,-7.3814,0;;-2.8442,-7.3859,0;4.9852,-1.8962,0;3.4805,-.0073,0;.8707,1.5185,0;-3.7077,-5.881,0;3.4848,1.0014,0;1.7371,0,0;4.1093,-3.3939,0;0,1.0089,0;-4.5796,-6.3813,0;1.7414,1.0089,0;-2.8356,-6.3807,0;4.109,-2.3887,0;2.6039,-.5053,0;3.242,-3.8916,0;-1.105,-6.3877,0;-1.9684,-4.883,0;-.2332,-5.8874,0;-1.0967,-4.3828,0;.6426,-4.3848,0;1.5099,-3.887,0;-.8675,1.5063,0;-5.445,-5.8803,0;2.6125,1.5125,0;-1.9683,-5.883,0;-.2248,-4.8825,0;2.5983,-1.5053,0;3.2393,-4.8916,0;2.3772,-3.3893,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;-4.944,-5.0149,0;-5.946,-6.7458,0;-6.3105,-5.3793,0;6.276,-3.656,0;6.2876,-2.1567,0;-3.7181,-8.3862,0;.8712,-.9993,0;4.9749,-4.4013,0;-5.013,-7.6302,0;-.4326,-.2506,0;-2.4126,-7.6383,0;4.9894,-1.3962,0;3.9121,-.2597,0;.8707,2.0185,0;-3.7079,-5.381,0;3.9191,1.2491,0;-1.4281,-6.7693,0;-.7849,-6.7718,0;-2.1386,-4.4129,0;-2.4609,-4.9695,0;-.0643,-6.358,0;.2598,-5.8038,0;-.7757,-3.9993,0;-1.4178,-3.9995,0;.3937,-3.9511,0;.8914,-4.8184,0;1.7588,-4.3207,0;1.261,-3.4534,0;2.1639,-1.7529,0;

Duplicates DB01419_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01419_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01419_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01419_p0.sdf

Formula	C₃₀H₂₆F₆N₄O₂
MW	588.56
InChIKey	NWGGKKGAFZIVBJ-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.88
logP	7.0709
PSA	57.7
MR	153.158
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.32297
PM7_Total_Energy_ev	-8164.87114
PM7_Electronic_Energy_ev	-78006.51037
PM7_Dipole_Debye	7.19012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-1.581
PM7_COSMO_Area_square_ang	469.42
PM7_COSMO_Volue_cubic_ang	659.18
PM7_Electron_Affinity_ev	1.581
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	6.895
PM7_Global_Hardness_ev	3.4475
PM7_Global_Softness_ev	0.290065264684554
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-0.861875
PM7_Electrophilicity_ev	3.6672679115300943
OPENEYE_Name	2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)-4-quinolyl]amino]benzoate
SMILES	c1ccc(c(c1)C(=O)OCCN2CCN(CC2)c3cccc(c3)C(F)(F)F)Nc4ccnc5c4ccc(c5)C(F)(F)F
Canonical_SMILES	O=C(c1ccccc1Nc1ccnc2c1ccc(c2)C(F)(F)F)OCCN1CCN(CC1)c1cccc(c1)C(F)(F)F
InChI	1/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)/f/h38H
InChI_3D	1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)
AuxInfo	1/1/N:1,2,3,6,8,5,9,7,4,10,13,25,26,23,24,27,28,12,11,17,16,19,14,15,20,21,18,22,30,29,40,41,42,37,38,39,31,34,33,32,35,36/E:(12,13)(14,15)(31,32,33)(34,35,36)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s3;s2;;;;d10;s4;d5;s7d11;s6d12;s11s14;d8s12;d9s15;s10d14;s15;;;s23;s24;;s27;s16;s17;s13d18;s19s23s24;s25s26s27;s20s21;d22;s22s28;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s34;/rC:5.8444,-3.4036,0;5.8529,-2.4036,0;-3.716,-7.8862,0;.8707,-.4993,0;4.977,-3.9013,0;-4.5793,-7.3814,0;;-2.8442,-7.3859,0;4.9852,-1.8962,0;3.4805,-.0073,0;.8707,1.5185,0;-3.7077,-5.881,0;3.4848,1.0014,0;1.7371,0,0;4.1093,-3.3939,0;0,1.0089,0;-4.5796,-6.3813,0;1.7414,1.0089,0;-2.8356,-6.3807,0;4.109,-2.3887,0;2.6039,-.5053,0;3.242,-3.8916,0;-1.105,-6.3877,0;-1.9684,-4.883,0;-.2332,-5.8874,0;-1.0967,-4.3828,0;.6426,-4.3848,0;1.5099,-3.887,0;-.8675,1.5063,0;-5.445,-5.8803,0;2.6125,1.5125,0;-1.9683,-5.883,0;-.2248,-4.8825,0;2.5983,-1.5053,0;3.2393,-4.8916,0;2.3772,-3.3893,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;-4.944,-5.0149,0;-5.946,-6.7458,0;-6.3105,-5.3793,0;6.276,-3.656,0;6.2876,-2.1567,0;-3.7181,-8.3862,0;.8712,-.9993,0;4.9749,-4.4013,0;-5.013,-7.6302,0;-.4326,-.2506,0;-2.4126,-7.6383,0;4.9894,-1.3962,0;3.9121,-.2597,0;.8707,2.0185,0;-3.7079,-5.381,0;3.9191,1.2491,0;-1.4281,-6.7693,0;-.7849,-6.7718,0;-2.1386,-4.4129,0;-2.4609,-4.9695,0;-.0643,-6.358,0;.2598,-5.8038,0;-.7757,-3.9993,0;-1.4178,-3.9995,0;.3937,-3.9511,0;.8914,-4.8184,0;1.7588,-4.3207,0;1.261,-3.4534,0;2.1639,-1.7529,0;
Duplicates	DB01419_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01419_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01419_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01419_p0.sdf