CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08728 (8351)

Formula C₁₆H₁₆Cl₂N₂O₃

MW 355.22

InChIKey TUGBWRGTMLOFAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.5138

PSA 56.85

MR 92.644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.91225

PM7_Total_Energy_ev -3970.84086

PM7_Electronic_Energy_ev -26970.06218

PM7_Dipole_Debye 4.5531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev -1.185

PM7_COSMO_Area_square_ang 361.42

PM7_COSMO_Volue_cubic_ang 389.89

PM7_Electron_Affinity_ev 1.185

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -5.52

PM7_Electronigativity_ev 5.52

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 3.514463667820069

OPENEYE_Name 5-[3-[2,6-dichloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]propyl]-3-methyl-isoxazole

SMILES c1c(cc(c(c1Cl)OCCCc2cc(no2)C)Cl)C3=NCCO3

Canonical_SMILES Cc1noc(c1)CCCOc1c(Cl)cc(cc1Cl)C1=NCCO1

InChI 1/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3

InChI_3D 1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3

AuxInfo 1/0/N:13,15,14,11,16,12,3,1,2,8,4,9,6,7,5,10,22,23,18,17,21,20,19/E:(8,9)(13,14)(17,18)/rA:39nCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;s3;d3;s4;;s11;s8;s9;s14;s15;d8;d10s11;s9s17;s10s12;s5s16;s6;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-5.485,4.4499,0;-3.789,4.8162,0;;-4.746,5.1236,0;-4.3195,3.1644,0;-5.2766,3.4718,0;-3.5709,3.835,0;1.0015,0,0;-.3065,.9518,0;-4.9586,6.1008,0;-5.7767,7.5012,0;-4.7992,7.7125,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;1.3133,.9518,0;-5.8752,6.5047,0;.5008,1.5426,0;-4.2908,6.8511,0;-4.1112,2.1863,0;-6.0185,2.8012,0;-2.6188,3.5292,0;-5.961,4.6028,0;-3.4195,5.1531,0;-.2944,-.4041,0;-6.2767,7.4986,0;-5.8311,7.9982,0;-4.9563,8.1872,0;-4.344,7.9193,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;

Duplicates DB08728

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08728.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08728.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08728.sdf

Formula	C₁₆H₁₆Cl₂N₂O₃
MW	355.22
InChIKey	TUGBWRGTMLOFAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.5138
PSA	56.85
MR	92.644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.91225
PM7_Total_Energy_ev	-3970.84086
PM7_Electronic_Energy_ev	-26970.06218
PM7_Dipole_Debye	4.5531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	-1.185
PM7_COSMO_Area_square_ang	361.42
PM7_COSMO_Volue_cubic_ang	389.89
PM7_Electron_Affinity_ev	1.185
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-5.52
PM7_Electronigativity_ev	5.52
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	3.514463667820069
OPENEYE_Name	5-[3-[2,6-dichloro-4-(4,5-dihydrooxazol-2-yl)phenoxy]propyl]-3-methyl-isoxazole
SMILES	c1c(cc(c(c1Cl)OCCCc2cc(no2)C)Cl)C3=NCCO3
Canonical_SMILES	Cc1noc(c1)CCCOc1c(Cl)cc(cc1Cl)C1=NCCO1
InChI	1/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3
InChI_3D	1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3
AuxInfo	1/0/N:13,15,14,11,16,12,3,1,2,8,4,9,6,7,5,10,22,23,18,17,21,20,19/E:(8,9)(13,14)(17,18)/rA:39nCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1d5;d2s5;s3;d3;s4;;s11;s8;s9;s14;s15;d8;d10s11;s9s17;s10s12;s5s16;s6;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-5.485,4.4499,0;-3.789,4.8162,0;;-4.746,5.1236,0;-4.3195,3.1644,0;-5.2766,3.4718,0;-3.5709,3.835,0;1.0015,0,0;-.3065,.9518,0;-4.9586,6.1008,0;-5.7767,7.5012,0;-4.7992,7.7125,0;1.5883,-.8097,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;1.3133,.9518,0;-5.8752,6.5047,0;.5008,1.5426,0;-4.2908,6.8511,0;-4.1112,2.1863,0;-6.0185,2.8012,0;-2.6188,3.5292,0;-5.961,4.6028,0;-3.4195,5.1531,0;-.2944,-.4041,0;-6.2767,7.4986,0;-5.8311,7.9982,0;-4.9563,8.1872,0;-4.344,7.9193,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;
Duplicates	DB08728
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08728.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08728.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08728.sdf