CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08011_t1 (7528)

Formula C₁₇H₁₂F₂N₂O₄

MW 346.29

InChIKey VJBNQUYFELQGNY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.9378

PSA 73.05

MR 85.51

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.40482

PM7_Total_Energy_ev -4731.44112

PM7_Electronic_Energy_ev -32501.29352

PM7_Dipole_Debye 8.67257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 319.96

PM7_COSMO_Volue_cubic_ang 365.59

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 3.2039306394763343

OPENEYE_Name 5-fluoro-1-[(6-fluoro-4~{H}-1,3-benzodioxin-8-yl)methyl]-3-nitroso-indol-2-ol

SMILES c1cc(cc2c1n(c(c2N=O)O)Cc3cc(cc4c3OCOC4)F)F

Canonical_SMILES O=Nc1c(O)n(c2c1cc(F)cc2)Cc1cc(F)cc2c1OCOC2

InChI 1/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,22H,6-8H2

InChI_3D 1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,22H,6-8H2

AuxInfo 1/0/N:2,1,5,4,3,17,15,16,8,7,11,12,6,9,13,10,14,24,25,18,19,20,23,22,21/rA:37nCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHH/rB:d1;;;;s3;d4;s5;s1d6;s7d8;s2d3;s4d5;s6;d13;s7;;s8;s13;s9s14s17;s14;s10s16;s15s16;d18;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s20;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.9327,5.1321,0;2.64,3.9604,0;1.736,-.0012,0;4.6014,4.3812,0;3.3118,3.219,0;1.736,1.0058,0;4.2922,3.4242,0;;2.9504,4.917,0;2.6938,-.3125,0;3.2858,.5023,0;5.581,4.596,0;5.9457,2.8899,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2858,.5024,0;4.9626,2.6821,0;6.255,3.8468,0;3.9809,-1.4715,0;-.8653,-.5013,0;2.2789,5.658,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.087,5.6077,0;2.1511,3.8556,0;5.3918,5.0588,0;6.0045,4.8617,0;6.4409,2.8206,0;5.9631,2.3902,0;3.4783,2.1135,0;2.5273,2.4225,0;4.5358,.9354,0;

Duplicates DB08011_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08011_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08011_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08011_t1.sdf

Formula	C₁₇H₁₂F₂N₂O₄
MW	346.29
InChIKey	VJBNQUYFELQGNY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.9378
PSA	73.05
MR	85.51
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.40482
PM7_Total_Energy_ev	-4731.44112
PM7_Electronic_Energy_ev	-32501.29352
PM7_Dipole_Debye	8.67257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	319.96
PM7_COSMO_Volue_cubic_ang	365.59
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	3.2039306394763343
OPENEYE_Name	5-fluoro-1-[(6-fluoro-4~{H}-1,3-benzodioxin-8-yl)methyl]-3-nitroso-indol-2-ol
SMILES	c1cc(cc2c1n(c(c2N=O)O)Cc3cc(cc4c3OCOC4)F)F
Canonical_SMILES	O=Nc1c(O)n(c2c1cc(F)cc2)Cc1cc(F)cc2c1OCOC2
InChI	1/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,22H,6-8H2
InChI_3D	1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,22H,6-8H2
AuxInfo	1/0/N:2,1,5,4,3,17,15,16,8,7,11,12,6,9,13,10,14,24,25,18,19,20,23,22,21/rA:37nCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHH/rB:d1;;;;s3;d4;s5;s1d6;s7d8;s2d3;s4d5;s6;d13;s7;;s8;s13;s9s14s17;s14;s10s16;s15s16;d18;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s20;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.9327,5.1321,0;2.64,3.9604,0;1.736,-.0012,0;4.6014,4.3812,0;3.3118,3.219,0;1.736,1.0058,0;4.2922,3.4242,0;;2.9504,4.917,0;2.6938,-.3125,0;3.2858,.5023,0;5.581,4.596,0;5.9457,2.8899,0;3.0028,2.268,0;3.0028,-1.2636,0;2.6938,1.3169,0;4.2858,.5024,0;4.9626,2.6821,0;6.255,3.8468,0;3.9809,-1.4715,0;-.8653,-.5013,0;2.2789,5.658,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.087,5.6077,0;2.1511,3.8556,0;5.3918,5.0588,0;6.0045,4.8617,0;6.4409,2.8206,0;5.9631,2.3902,0;3.4783,2.1135,0;2.5273,2.4225,0;4.5358,.9354,0;
Duplicates	DB08011_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08011_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08011_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08011_t1.sdf