CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16036_p0 (12750)

Formula C₂₀H₂₂F₉N₃O₂

MW 507.41

InChIKey SQZJGTOZFRNWCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 4.9938

PSA 36.02

MR 113.072

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -505.88491

PM7_Total_Energy_ev -8095.00451

PM7_Electronic_Energy_ev -60234.2078

PM7_Dipole_Debye 4.14993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 438.68

PM7_COSMO_Volue_cubic_ang 531.41

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 2.721512448665298

OPENEYE_Name [2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

SMILES c1cc(c(cc1C(F)(F)F)N2CCCC2)CN3CCN(CC3)C(=O)OC(C(F)(F)F)C(F)(F)F

Canonical_SMILES O=C(N1CCN(CC1)Cc1ccc(cc1N1CCCC1)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F

InChI 1/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2

InChI_3D 1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2

AuxInfo 1/0/N:8,9,2,1,10,11,14,15,12,13,3,16,5,4,6,17,7,18,19,20,26,27,28,29,30,31,32,33,34,23,21,22,24,25/E:(1,2)(5,6)(7,8)(9,10)(19,20)(21,22,23)(24,25,26,27,28,29)/rA:56nCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;;s12;s13;s5;;s4;s17;s17;s6s10s11;s7s12s13;s14s15s16;d7;s7s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:1.7395,5.7627,0;1.7394,4.7626,0;.0043,5.7677,0;.8763,6.2677,0;.8674,4.2626,0;-.0046,4.7626,0;.8674,-1.4976,0;-2.4599,3.9347,0;-1.963,3.0651,0;-1.7855,4.673,0;-.9819,3.2666,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;1.7334,-2.9976,0;.8807,7.2677,0;1.7334,-3.9976,0;2.7334,-2.9976,0;-.8721,4.2652,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;1.7334,-1.9976,0;-.1192,7.2721,0;1.8807,7.2633,0;.8851,8.2677,0;2.7334,-3.9976,0;.7334,-3.9976,0;1.7334,-4.9976,0;2.7334,-1.9976,0;2.7334,-3.9976,0;3.7334,-2.9976,0;2.1732,6.0114,0;2.172,4.512,0;-.4272,6.0203,0;-2.866,3.643,0;-2.7921,4.3083,0;-1.8114,2.5887,0;-2.4209,2.8642,0;-2.1885,4.9689,0;-1.5342,5.1052,0;-.4819,3.2638,0;-.9328,2.769,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-2.9976,0;

Duplicates DB16036_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16036_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16036_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16036_p0.sdf

Formula	C₂₀H₂₂F₉N₃O₂
MW	507.41
InChIKey	SQZJGTOZFRNWCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	4.9938
PSA	36.02
MR	113.072
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-505.88491
PM7_Total_Energy_ev	-8095.00451
PM7_Electronic_Energy_ev	-60234.2078
PM7_Dipole_Debye	4.14993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	438.68
PM7_COSMO_Volue_cubic_ang	531.41
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	2.721512448665298
OPENEYE_Name	[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILES	c1cc(c(cc1C(F)(F)F)N2CCCC2)CN3CCN(CC3)C(=O)OC(C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(N1CCN(CC1)Cc1ccc(cc1N1CCCC1)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
InChI	1/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2
InChI_3D	1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2
AuxInfo	1/0/N:8,9,2,1,10,11,14,15,12,13,3,16,5,4,6,17,7,18,19,20,26,27,28,29,30,31,32,33,34,23,21,22,24,25/E:(1,2)(5,6)(7,8)(9,10)(19,20)(21,22,23)(24,25,26,27,28,29)/rA:56nCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s8;s9;;;s12;s13;s5;;s4;s17;s17;s6s10s11;s7s12s13;s14s15s16;d7;s7s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:1.7395,5.7627,0;1.7394,4.7626,0;.0043,5.7677,0;.8763,6.2677,0;.8674,4.2626,0;-.0046,4.7626,0;.8674,-1.4976,0;-2.4599,3.9347,0;-1.963,3.0651,0;-1.7855,4.673,0;-.9819,3.2666,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;1.7334,-2.9976,0;.8807,7.2677,0;1.7334,-3.9976,0;2.7334,-2.9976,0;-.8721,4.2652,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;1.7334,-1.9976,0;-.1192,7.2721,0;1.8807,7.2633,0;.8851,8.2677,0;2.7334,-3.9976,0;.7334,-3.9976,0;1.7334,-4.9976,0;2.7334,-1.9976,0;2.7334,-3.9976,0;3.7334,-2.9976,0;2.1732,6.0114,0;2.172,4.512,0;-.4272,6.0203,0;-2.866,3.643,0;-2.7921,4.3083,0;-1.8114,2.5887,0;-2.4209,2.8642,0;-2.1885,4.9689,0;-1.5342,5.1052,0;-.4819,3.2638,0;-.9328,2.769,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-2.9976,0;
Duplicates	DB16036_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16036_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16036_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16036_p0.sdf