CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16036_p7 (12751)

Formula C₂₀H₂₃F₉N₃O₂

MW 508.42

InChIKey SQZJGTOZFRNWCX-PBABFLJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 5.208

PSA 37.22

MR 114.035

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.06582

PM7_Total_Energy_ev -8102.33711

PM7_Electronic_Energy_ev -62123.38369

PM7_Dipole_Debye 10.33659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.762

PM7_LUMO_Energy_ev -4.274

PM7_COSMO_Area_square_ang 424.6

PM7_COSMO_Volue_cubic_ang 534.99

PM7_Electron_Affinity_ev 4.274

PM7_Ionization_Energy_ev 12.762

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -8.518

PM7_Electronigativity_ev 8.518

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 8.54810603204524

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

SMILES c1cc(c(cc1C(F)(F)F)N2CCCC2)C[NH+]3CCN(CC3)C(=O)OC(C(F)(F)F)C(F)(F)F

Canonical_SMILES O=C(N1CC[NH+](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/p+1/fC20H23F9N3O2/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNN+OOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-3.0209,4.7748,0;-2.3766,4.01,0;-1.6971,5.8966,0;-2.6862,5.7172,0;-1.3875,4.1894,0;-1.0428,5.1336,0;.8674,-1.4976,0;1.3685,6.0823,0;1.5487,5.0971,0;.3771,6.2125,0;.6685,4.6191,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;1.7334,-2.9976,0;-3.3338,6.4792,0;1.7334,-3.9976,0;2.7334,-2.9976,0;-.0588,5.312,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;1.7334,-1.9976,0;-2.5719,7.1268,0;-4.0958,5.8315,0;-3.9814,7.2411,0;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;-3.5129,4.6856,0;-2.546,3.5396,0;-1.5298,6.3677,0;1.867,6.1208,0;1.3818,6.5821,0;1.7397,4.635,0;2.0283,5.2384,0;.4946,6.6985,0;-.0936,6.3811,0;.2879,4.2949,0;.9515,4.2069,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;1.1895,1.895,0;

Duplicates DB16036_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16036_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16036_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16036_p7.sdf

Formula	C₂₀H₂₃F₉N₃O₂
MW	508.42
InChIKey	SQZJGTOZFRNWCX-PBABFLJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	5.208
PSA	37.22
MR	114.035
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.06582
PM7_Total_Energy_ev	-8102.33711
PM7_Electronic_Energy_ev	-62123.38369
PM7_Dipole_Debye	10.33659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.762
PM7_LUMO_Energy_ev	-4.274
PM7_COSMO_Area_square_ang	424.6
PM7_COSMO_Volue_cubic_ang	534.99
PM7_Electron_Affinity_ev	4.274
PM7_Ionization_Energy_ev	12.762
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-8.518
PM7_Electronigativity_ev	8.518
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	8.54810603204524
OPENEYE_Name	[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-carboxylate
SMILES	c1cc(c(cc1C(F)(F)F)N2CCCC2)C[NH+]3CCN(CC3)C(=O)OC(C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=C(N1CC[NH+](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/p+1/fC20H23F9N3O2/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNN+OOFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-3.0209,4.7748,0;-2.3766,4.01,0;-1.6971,5.8966,0;-2.6862,5.7172,0;-1.3875,4.1894,0;-1.0428,5.1336,0;.8674,-1.4976,0;1.3685,6.0823,0;1.5487,5.0971,0;.3771,6.2125,0;.6685,4.6191,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;1.7334,-2.9976,0;-3.3338,6.4792,0;1.7334,-3.9976,0;2.7334,-2.9976,0;-.0588,5.312,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;1.7334,-1.9976,0;-2.5719,7.1268,0;-4.0958,5.8315,0;-3.9814,7.2411,0;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;-3.5129,4.6856,0;-2.546,3.5396,0;-1.5298,6.3677,0;1.867,6.1208,0;1.3818,6.5821,0;1.7397,4.635,0;2.0283,5.2384,0;.4946,6.6985,0;-.0936,6.3811,0;.2879,4.2949,0;.9515,4.2069,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;1.1895,1.895,0;
Duplicates	DB16036_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16036_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16036_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16036_p7.sdf