CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16134_p7 (12859)

Formula C₂₀H₁₉F₃N₃O

MW 374.39

InChIKey URRAHSMDPCMOTH-UWLCPPFLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.10768

PSA 71.74

MR 98.1221

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.92813

PM7_Total_Energy_ev -4956.16125

PM7_Electronic_Energy_ev -38219.15898

PM7_Dipole_Debye 14.14736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.599

PM7_LUMO_Energy_ev -4.042

PM7_COSMO_Area_square_ang 344.24

PM7_COSMO_Volue_cubic_ang 435.55

PM7_Electron_Affinity_ev 4.042

PM7_Ionization_Energy_ev 12.599

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -8.3205

PM7_Electronigativity_ev 8.3205

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 8.090536432160803

OPENEYE_Name [(1~{S})-1-[bis(4-fluorophenyl)methyl]-2-[(2~{S},4~{S})-2-cyano-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl]ammonium

SMILES C(#N)C1CC(CN1C(=O)C(C(c2ccc(cc2)F)c3ccc(cc3)F)[NH3+])F

Canonical_SMILES N#C[C@@H]1C[C@@H](CN1C(=O)[C@H](C(c1ccc(cc1)F)c1ccc(cc1)F)[NH3+])F

InChI 1/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/p+1/fC20H19F3N3O/h25H/q+1

InChI_3D 1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/p+1/t16-,17-,19-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,15,1,16,10,11,12,13,18,17,19,20,14,25,26,27,21,23,22,24/E:(1,2,3,4)(5,6,7,8)(12,13)(14,15)(21,22)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;;;;s1s15;s15s16;s10s11;s14s19;t1;s14s16s17;s20;d14;s12;s13;s18;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;/rC:-1.9056,.241,0;2.0027,6.1736,0;.4988,7.0388,0;-1.3855,6.5308,0;-2.2507,5.0269,0;2.504,7.0449,0;1.0001,7.9101,0;-2.2568,7.032,0;-3.122,5.5282,0;1.0027,6.1749,0;-1.3869,5.5307,0;2.0052,7.9175,0;-3.1295,6.5333,0;.4981,3.2926,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.13,4.6581,0;-.3687,3.7913,0;-2.8194,-.1652,0;.5008,1.5426,0;-.8673,2.9245,0;1.3634,3.7939,0;2.5039,8.7843,0;-3.9962,7.032,0;1.9793,-.2095,0;2.2528,5.7406,0;-.0011,7.0373,0;-.9525,6.7808,0;-2.2492,4.5269,0;3.004,7.0442,0;.7482,8.342,0;-2.2561,7.532,0;-3.5539,5.2762,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.5634,4.4087,0;-.8021,4.0406,0;-1.3007,3.1738,0;-.4339,2.6751,0;-1.1167,2.4911,0;

Duplicates DB16134_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16134_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16134_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16134_p7.sdf

Formula	C₂₀H₁₉F₃N₃O
MW	374.39
InChIKey	URRAHSMDPCMOTH-UWLCPPFLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.10768
PSA	71.74
MR	98.1221
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.92813
PM7_Total_Energy_ev	-4956.16125
PM7_Electronic_Energy_ev	-38219.15898
PM7_Dipole_Debye	14.14736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.599
PM7_LUMO_Energy_ev	-4.042
PM7_COSMO_Area_square_ang	344.24
PM7_COSMO_Volue_cubic_ang	435.55
PM7_Electron_Affinity_ev	4.042
PM7_Ionization_Energy_ev	12.599
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-8.3205
PM7_Electronigativity_ev	8.3205
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	8.090536432160803
OPENEYE_Name	[(1~{S})-1-[bis(4-fluorophenyl)methyl]-2-[(2~{S},4~{S})-2-cyano-4-fluoro-pyrrolidin-1-yl]-2-oxo-ethyl]ammonium
SMILES	C(#N)C1CC(CN1C(=O)C(C(c2ccc(cc2)F)c3ccc(cc3)F)[NH3+])F
Canonical_SMILES	N#C[C@@H]1C[C@@H](CN1C(=O)[C@H](C(c1ccc(cc1)F)c1ccc(cc1)F)[NH3+])F
InChI	1/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/p+1/fC20H19F3N3O/h25H/q+1
InChI_3D	1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/p+1/t16-,17-,19-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,15,1,16,10,11,12,13,18,17,19,20,14,25,26,27,21,23,22,24/E:(1,2,3,4)(5,6,7,8)(12,13)(14,15)(21,22)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNN+OFFFHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;s2d3;s4d5;s6d7;s8d9;;;;s1s15;s15s16;s10s11;s14s19;t1;s14s16s17;s20;d14;s12;s13;s18;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;/rC:-1.9056,.241,0;2.0027,6.1736,0;.4988,7.0388,0;-1.3855,6.5308,0;-2.2507,5.0269,0;2.504,7.0449,0;1.0001,7.9101,0;-2.2568,7.032,0;-3.122,5.5282,0;1.0027,6.1749,0;-1.3869,5.5307,0;2.0052,7.9175,0;-3.1295,6.5333,0;.4981,3.2926,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.13,4.6581,0;-.3687,3.7913,0;-2.8194,-.1652,0;.5008,1.5426,0;-.8673,2.9245,0;1.3634,3.7939,0;2.5039,8.7843,0;-3.9962,7.032,0;1.9793,-.2095,0;2.2528,5.7406,0;-.0011,7.0373,0;-.9525,6.7808,0;-2.2492,4.5269,0;3.004,7.0442,0;.7482,8.342,0;-2.2561,7.532,0;-3.5539,5.2762,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.5634,4.4087,0;-.8021,4.0406,0;-1.3007,3.1738,0;-.4339,2.6751,0;-1.1167,2.4911,0;
Duplicates	DB16134_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16134_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16134_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16134_p7.sdf