CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01419_p7 (1595)

Formula C₃₀H₂₇F₆N₄O₂

MW 589.57

InChIKey NWGGKKGAFZIVBJ-IULJOJLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.88

logP 7.2851

PSA 58.9

MR 154.121

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.77799

PM7_Total_Energy_ev -8172.0457

PM7_Electronic_Energy_ev -78581.05329

PM7_Dipole_Debye 18.80996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.484

PM7_LUMO_Energy_ev -3.898

PM7_COSMO_Area_square_ang 469.1

PM7_COSMO_Volue_cubic_ang 659.05

PM7_Electron_Affinity_ev 3.898

PM7_Ionization_Energy_ev 11.484

PM7_Energy_Gap_ev 7.586

PM7_Global_Hardness_ev 3.793

PM7_Global_Softness_ev 0.2636435539151068

PM7_Chemical_Potential_ev -7.691

PM7_Electronigativity_ev 7.691

PM7_Back_Donation_Energy_ev -0.94825

PM7_Electrophilicity_ev 7.797453335090957

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

SMILES c1ccc(c(c1)C(=O)OCC[NH+]2CCN(CC2)c3cccc(c3)C(F)(F)F)Nc4ccnc5c4ccc(c5)C(F)(F)F

Canonical_SMILES O=C(c1ccccc1Nc1ccnc2c1ccc(c2)C(F)(F)F)OCC[NH+]1CCN(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)/p+1/fC30H27F6N4O2/h38-39H/q+1

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)/p+1

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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:5.8444,-3.4036,0;5.8529,-2.4036,0;-1.6102,-9.8023,0;.8707,-.4993,0;4.977,-3.9013,0;-2.5957,-9.9724,0;;-1.2658,-8.858,0;4.9852,-1.8962,0;3.4805,-.0073,0;.8707,1.5185,0;-2.8957,-8.2634,0;3.4848,1.0014,0;1.7371,0,0;4.1093,-3.3939,0;0,1.0089,0;-3.2402,-9.2078,0;1.7414,1.0089,0;-1.9068,-8.0837,0;4.109,-2.3887,0;2.6039,-.5053,0;3.242,-3.8916,0;-.5787,-6.974,0;-2.2085,-6.3796,0;-.2343,-6.0298,0;-1.864,-5.4353,0;.6426,-4.3848,0;1.5099,-3.887,0;-.8675,1.5063,0;-4.2249,-9.3821,0;2.6125,1.5125,0;-1.5641,-7.1443,0;-.8753,-5.2558,0;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;-4.3993,-8.3975,0;-4.0505,-10.3668,0;-5.2096,-9.5565,0;6.276,-3.656,0;6.2876,-2.1567,0;-1.2897,-10.186,0;.8712,-.9993,0;4.9749,-4.4013,0;-2.767,-10.4421,0;-.4326,-.2506,0;-.7731,-8.7729,0;4.9894,-1.3962,0;3.9121,-.2597,0;.8707,2.0185,0;-3.218,-7.8811,0;3.9191,1.2491,0;-.58,-7.474,0;-.0864,-7.0617,0;-2.6415,-6.1297,0;-2.5294,-6.763,0;.1981,-6.2809,0;.0888,-5.6482,0;-1.8656,-4.9353,0;-2.3566,-5.3491,0;.3937,-3.9511,0;.8914,-4.8184,0;1.7588,-4.3207,0;1.261,-3.4534,0;2.1639,-1.7529,0;-1.0468,-4.7862,0;

Duplicates DB01419_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01419_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01419_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01419_p7.sdf

Formula	C₃₀H₂₇F₆N₄O₂
MW	589.57
InChIKey	NWGGKKGAFZIVBJ-IULJOJLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.88
logP	7.2851
PSA	58.9
MR	154.121
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.77799
PM7_Total_Energy_ev	-8172.0457
PM7_Electronic_Energy_ev	-78581.05329
PM7_Dipole_Debye	18.80996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.484
PM7_LUMO_Energy_ev	-3.898
PM7_COSMO_Area_square_ang	469.1
PM7_COSMO_Volue_cubic_ang	659.05
PM7_Electron_Affinity_ev	3.898
PM7_Ionization_Energy_ev	11.484
PM7_Energy_Gap_ev	7.586
PM7_Global_Hardness_ev	3.793
PM7_Global_Softness_ev	0.2636435539151068
PM7_Chemical_Potential_ev	-7.691
PM7_Electronigativity_ev	7.691
PM7_Back_Donation_Energy_ev	-0.94825
PM7_Electrophilicity_ev	7.797453335090957
OPENEYE_Name	2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl 2-[[7-(trifluoromethyl)-4-quinolyl]amino]benzoate
SMILES	c1ccc(c(c1)C(=O)OCC[NH+]2CCN(CC2)c3cccc(c3)C(F)(F)F)Nc4ccnc5c4ccc(c5)C(F)(F)F
Canonical_SMILES	O=C(c1ccccc1Nc1ccnc2c1ccc(c2)C(F)(F)F)OCC[NH+]1CCN(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)/p+1/fC30H27F6N4O2/h38-39H/q+1
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)/p+1
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:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:5.8444,-3.4036,0;5.8529,-2.4036,0;-1.6102,-9.8023,0;.8707,-.4993,0;4.977,-3.9013,0;-2.5957,-9.9724,0;;-1.2658,-8.858,0;4.9852,-1.8962,0;3.4805,-.0073,0;.8707,1.5185,0;-2.8957,-8.2634,0;3.4848,1.0014,0;1.7371,0,0;4.1093,-3.3939,0;0,1.0089,0;-3.2402,-9.2078,0;1.7414,1.0089,0;-1.9068,-8.0837,0;4.109,-2.3887,0;2.6039,-.5053,0;3.242,-3.8916,0;-.5787,-6.974,0;-2.2085,-6.3796,0;-.2343,-6.0298,0;-1.864,-5.4353,0;.6426,-4.3848,0;1.5099,-3.887,0;-.8675,1.5063,0;-4.2249,-9.3821,0;2.6125,1.5125,0;-1.5641,-7.1443,0;-.8753,-5.2558,0;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;-4.3993,-8.3975,0;-4.0505,-10.3668,0;-5.2096,-9.5565,0;6.276,-3.656,0;6.2876,-2.1567,0;-1.2897,-10.186,0;.8712,-.9993,0;4.9749,-4.4013,0;-2.767,-10.4421,0;-.4326,-.2506,0;-.7731,-8.7729,0;4.9894,-1.3962,0;3.9121,-.2597,0;.8707,2.0185,0;-3.218,-7.8811,0;3.9191,1.2491,0;-.58,-7.474,0;-.0864,-7.0617,0;-2.6415,-6.1297,0;-2.5294,-6.763,0;.1981,-6.2809,0;.0888,-5.6482,0;-1.8656,-4.9353,0;-2.3566,-5.3491,0;.3937,-3.9511,0;.8914,-4.8184,0;1.7588,-4.3207,0;1.261,-3.4534,0;2.1639,-1.7529,0;-1.0468,-4.7862,0;
Duplicates	DB01419_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01419_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01419_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01419_p7.sdf