CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05885 (5592)

Formula C₁₀H₁₄F₂N₂O₂

MW 232.23

InChIKey ANWPENAPCIFDSZ-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 1.5174

PSA 63.4

MR 57.6164

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.72419

PM7_Total_Energy_ev -3312.0692

PM7_Electronic_Energy_ev -19005.6057

PM7_Dipole_Debye 2.67054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 244.6

PM7_COSMO_Volue_cubic_ang 270.29

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 9.469

PM7_Global_Hardness_ev 4.7345

PM7_Global_Softness_ev 0.21121554546414617

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.183625

PM7_Electrophilicity_ev 2.5237545939381136

OPENEYE_Name (2~{S})-2-[(4~{S})-4-(2,2-difluorovinyl)-2-oxo-pyrrolidin-1-yl]butanamide

SMILES C1(=O)CC(CN1C(C(=O)N)CC)C=C(F)F

Canonical_SMILES CC[C@H](N1C[C@@H](CC1=O)C=C(F)F)C(=O)N

InChI 1/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)/f/h13H2

InChI_3D 1S/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)/t6-,7+/m1/s1

AuxInfo 1/1/N:8,9,2,5,6,7,10,3,1,4,15,16,12,11,13,14/E:(11,12)/F:m/E:m/rA:30cCCCCCCCCCCNNOOFFHHHHHHHHHHHHHH/rB:;d2;;s1;;s2s5s6;;s8;s4s9;s1s6s10;s4;d1;d4;s3;s3;s2;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s12;s12;/rC:-.3065,.9518,0;2.7127,-.3666,0;3.0202,-1.3182,0;.4977,3.5426,0;;1.3133,.9518,0;1.0015,0,0;-1.5007,2.5395,0;-.5007,2.5411,0;.4993,2.5426,0;.5008,1.5426,0;1.363,4.0439,0;-1.2577,1.2604,0;-.369,4.0413,0;3.998,-1.5276,0;2.3498,-2.0602,0;3.0478,.0044,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-1.5,2.0395,0;-1.5015,3.0395,0;-2.0007,2.5388,0;-.5015,3.0411,0;-.5,2.0411,0;.9993,2.5434,0;1.7964,3.7946,0;1.3622,4.5439,0;

Duplicates DB05885

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05885.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05885.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05885.sdf

Formula	C₁₀H₁₄F₂N₂O₂
MW	232.23
InChIKey	ANWPENAPCIFDSZ-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	1.5174
PSA	63.4
MR	57.6164
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.72419
PM7_Total_Energy_ev	-3312.0692
PM7_Electronic_Energy_ev	-19005.6057
PM7_Dipole_Debye	2.67054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	244.6
PM7_COSMO_Volue_cubic_ang	270.29
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	9.469
PM7_Global_Hardness_ev	4.7345
PM7_Global_Softness_ev	0.21121554546414617
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.183625
PM7_Electrophilicity_ev	2.5237545939381136
OPENEYE_Name	(2~{S})-2-[(4~{S})-4-(2,2-difluorovinyl)-2-oxo-pyrrolidin-1-yl]butanamide
SMILES	C1(=O)CC(CN1C(C(=O)N)CC)C=C(F)F
Canonical_SMILES	CC[C@H](N1C[C@@H](CC1=O)C=C(F)F)C(=O)N
InChI	1/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)/f/h13H2
InChI_3D	1S/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)/t6-,7+/m1/s1
AuxInfo	1/1/N:8,9,2,5,6,7,10,3,1,4,15,16,12,11,13,14/E:(11,12)/F:m/E:m/rA:30cCCCCCCCCCCNNOOFFHHHHHHHHHHHHHH/rB:;d2;;s1;;s2s5s6;;s8;s4s9;s1s6s10;s4;d1;d4;s3;s3;s2;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s12;s12;/rC:-.3065,.9518,0;2.7127,-.3666,0;3.0202,-1.3182,0;.4977,3.5426,0;;1.3133,.9518,0;1.0015,0,0;-1.5007,2.5395,0;-.5007,2.5411,0;.4993,2.5426,0;.5008,1.5426,0;1.363,4.0439,0;-1.2577,1.2604,0;-.369,4.0413,0;3.998,-1.5276,0;2.3498,-2.0602,0;3.0478,.0044,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-1.5,2.0395,0;-1.5015,3.0395,0;-2.0007,2.5388,0;-.5015,3.0411,0;-.5,2.0411,0;.9993,2.5434,0;1.7964,3.7946,0;1.3622,4.5439,0;
Duplicates	DB05885
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05885.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05885.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05885.sdf