CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13934 (11704)

Formula C₁₄H₁₂F₆N₂O

MW 338.26

InChIKey OPSIVAKKLQRWKC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.53408

PSA 47.26

MR 71.7678

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.39297

PM7_Total_Energy_ev -5343.56226

PM7_Electronic_Energy_ev -33005.07331

PM7_Dipole_Debye 7.92139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 301.99

PM7_COSMO_Volue_cubic_ang 351.56

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 3.534000283125708

OPENEYE_Name 4-[(2~{R})-2-[(1~{R})-2,2,2-trifluoro-1-hydroxy-ethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

SMILES C(#N)c1ccc(cc1C(F)(F)F)N2CCCC2C(C(F)(F)F)O

Canonical_SMILES N#Cc1ccc(cc1C(F)(F)F)N1CCC[C@@H]1[C@H](C(F)(F)F)O

InChI 1/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2

InChI_3D 1S/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2/t11-,12-/m1/s1

AuxInfo 1/0/N:8,9,2,3,10,4,1,5,7,6,11,12,13,14,18,19,20,21,22,23,15,16,17/E:(15,16,17)(18,19,20)/rA:35cCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHH/rB:;d2;;s1s2;s4d5;s3d4;;s8;s8;s9;s11;s6;s12;t1;s7s10s11;s12;s13;s13;s13;s14;s14;s14;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s17;/rC:.4935,6.303,0;1.3633,4.8068,0;1.3648,3.8016,0;-.3702,3.799,0;.4951,5.303,0;-.3717,4.8042,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2378,5.3041,0;3.0554,1.9655,0;.492,7.303,0;.5008,1.5426,0;2.6908,3.3319,0;-1.7377,4.438,0;-.7378,6.1702,0;-2.1038,5.804,0;2.5545,1.1,0;3.5563,2.831,0;3.9209,1.4646,0;1.7956,5.0581,0;1.799,3.5536,0;-.8035,3.5496,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.7572,2.7169,0;3.1908,3.3314,0;

Duplicates DB13934

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13934.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13934.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13934.sdf

Formula	C₁₄H₁₂F₆N₂O
MW	338.26
InChIKey	OPSIVAKKLQRWKC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.53408
PSA	47.26
MR	71.7678
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.39297
PM7_Total_Energy_ev	-5343.56226
PM7_Electronic_Energy_ev	-33005.07331
PM7_Dipole_Debye	7.92139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	301.99
PM7_COSMO_Volue_cubic_ang	351.56
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	3.534000283125708
OPENEYE_Name	4-[(2~{R})-2-[(1~{R})-2,2,2-trifluoro-1-hydroxy-ethyl]pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILES	C(#N)c1ccc(cc1C(F)(F)F)N2CCCC2C(C(F)(F)F)O
Canonical_SMILES	N#Cc1ccc(cc1C(F)(F)F)N1CCC[C@@H]1[C@H](C(F)(F)F)O
InChI	1/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2
InChI_3D	1S/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2/t11-,12-/m1/s1
AuxInfo	1/0/N:8,9,2,3,10,4,1,5,7,6,11,12,13,14,18,19,20,21,22,23,15,16,17/E:(15,16,17)(18,19,20)/rA:35cCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHH/rB:;d2;;s1s2;s4d5;s3d4;;s8;s8;s9;s11;s6;s12;t1;s7s10s11;s12;s13;s13;s13;s14;s14;s14;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s17;/rC:.4935,6.303,0;1.3633,4.8068,0;1.3648,3.8016,0;-.3702,3.799,0;.4951,5.303,0;-.3717,4.8042,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2378,5.3041,0;3.0554,1.9655,0;.492,7.303,0;.5008,1.5426,0;2.6908,3.3319,0;-1.7377,4.438,0;-.7378,6.1702,0;-2.1038,5.804,0;2.5545,1.1,0;3.5563,2.831,0;3.9209,1.4646,0;1.7956,5.0581,0;1.799,3.5536,0;-.8035,3.5496,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.7572,2.7169,0;3.1908,3.3314,0;
Duplicates	DB13934
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13934.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13934.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13934.sdf