CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07884 (7392)

Formula C₁₄H₁₇FN₂O₃

MW 280.3

InChIKey KELNNWMENBUHNS-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.1108

PSA 58.64

MR 79.5777

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.72073

PM7_Total_Energy_ev -3674.00466

PM7_Electronic_Energy_ev -25101.64649

PM7_Dipole_Debye 2.12879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 289.4

PM7_COSMO_Volue_cubic_ang 330.12

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.68894112155162

OPENEYE_Name isopropyl (2~{S})-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxaline-1-carboxylate

SMILES c1cc(cc2c1NC(=O)C(N2C(=O)OC(C)C)CC)F

Canonical_SMILES CC[C@H]1C(=O)Nc2c(N1C(=O)OC(C)C)cc(cc2)F

InChI 1/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/f/h16H

InChI_3D 1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1

AuxInfo 1/1/N:10,11,12,13,2,1,3,14,6,4,9,5,7,8,20,15,16,17,18,19/E:(2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;;;s9s10;s11s12;s4s7;s5s8s9;d7;d8;s8s14;s6;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;2.5985,2.5124,0;3.4735,1.0079,0;6.182,.532,0;2.7285,4.0127,0;.7285,4.0074,0;5.1971,.7051,0;1.7285,4.0101,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3408,-.4979,0;3.4632,3.0147,0;1.7312,3.0101,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.6445,1.4777,0;6.0955,.0396,0;6.2685,1.0245,0;6.6745,.4455,0;2.7272,4.5127,0;2.7298,3.5128,0;3.2285,4.0141,0;.7298,3.5074,0;.7272,4.5074,0;.2285,4.0061,0;5.1106,.2126,0;5.2836,1.1975,0;1.7272,4.5101,0;2.6037,-.9989,0;

Duplicates DB07884

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07884.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07884.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07884.sdf

Formula	C₁₄H₁₇FN₂O₃
MW	280.3
InChIKey	KELNNWMENBUHNS-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.1108
PSA	58.64
MR	79.5777
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.72073
PM7_Total_Energy_ev	-3674.00466
PM7_Electronic_Energy_ev	-25101.64649
PM7_Dipole_Debye	2.12879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	289.4
PM7_COSMO_Volue_cubic_ang	330.12
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.68894112155162
OPENEYE_Name	isopropyl (2~{S})-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxaline-1-carboxylate
SMILES	c1cc(cc2c1NC(=O)C(N2C(=O)OC(C)C)CC)F
Canonical_SMILES	CC[C@H]1C(=O)Nc2c(N1C(=O)OC(C)C)cc(cc2)F
InChI	1/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1
AuxInfo	1/1/N:10,11,12,13,2,1,3,14,6,4,9,5,7,8,20,15,16,17,18,19/E:(2,3)/F:m/E:m/rA:37cCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;;;;s9s10;s11s12;s4s7;s5s8s9;d7;d8;s8s14;s6;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;3.4748,.0022,0;2.5985,2.5124,0;3.4735,1.0079,0;6.182,.532,0;2.7285,4.0127,0;.7285,4.0074,0;5.1971,.7051,0;1.7285,4.0101,0;2.6038,-.4989,0;2.6012,1.5124,0;4.3408,-.4979,0;3.4632,3.0147,0;1.7312,3.0101,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;3.6445,1.4777,0;6.0955,.0396,0;6.2685,1.0245,0;6.6745,.4455,0;2.7272,4.5127,0;2.7298,3.5128,0;3.2285,4.0141,0;.7298,3.5074,0;.7272,4.5074,0;.2285,4.0061,0;5.1106,.2126,0;5.2836,1.1975,0;1.7272,4.5101,0;2.6037,-.9989,0;
Duplicates	DB07884
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07884.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07884.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07884.sdf