CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08030 (7554)

Formula C₁₆H₁₄N₂O₃

MW 282.3

InChIKey XZWFHJUEAVOHHG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.89048

PSA 82.35

MR 76.4302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.9588

PM7_Total_Energy_ev -3410.09182

PM7_Electronic_Energy_ev -21643.86844

PM7_Dipole_Debye 6.18386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 319.96

PM7_COSMO_Volue_cubic_ang 340.93

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 3.1314712256200337

OPENEYE_Name 3-[4-(4-cyanophenyl)phenoxy]propanehydroxamic acid

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCC(=O)NO

Canonical_SMILES ONC(=O)CCOc1ccc(cc1)c1ccc(cc1)C#N

InChI 1/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,15,16,1,10,11,12,13,14,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s15;t1;s14;d14;s18;s13s16;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s18;s20;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;;0,2.0104,0;0,3.0104,0;0,5.0208,0;-2.5981,7.5208,0;-1.7321,7.0208,0;-.866,6.5208,0;0,-2,0;-3.4641,7.0208,0;-2.5981,8.5208,0;-4.3301,7.5208,0;0,6.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.4821,7.4538,0;-1.9821,6.5878,0;-.616,6.9538,0;-1.116,6.0878,0;-3.4641,6.5208,0;-4.7631,7.2708,0;

Duplicates DB08030

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08030.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08030.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08030.sdf

Formula	C₁₆H₁₄N₂O₃
MW	282.3
InChIKey	XZWFHJUEAVOHHG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.89048
PSA	82.35
MR	76.4302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.9588
PM7_Total_Energy_ev	-3410.09182
PM7_Electronic_Energy_ev	-21643.86844
PM7_Dipole_Debye	6.18386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	319.96
PM7_COSMO_Volue_cubic_ang	340.93
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	3.1314712256200337
OPENEYE_Name	3-[4-(4-cyanophenyl)phenoxy]propanehydroxamic acid
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCC(=O)NO
Canonical_SMILES	ONC(=O)CCOc1ccc(cc1)c1ccc(cc1)C#N
InChI	1/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,15,16,1,10,11,12,13,14,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;s15;t1;s14;d14;s18;s13s16;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s18;s20;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;;0,2.0104,0;0,3.0104,0;0,5.0208,0;-2.5981,7.5208,0;-1.7321,7.0208,0;-.866,6.5208,0;0,-2,0;-3.4641,7.0208,0;-2.5981,8.5208,0;-4.3301,7.5208,0;0,6.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.4821,7.4538,0;-1.9821,6.5878,0;-.616,6.9538,0;-1.116,6.0878,0;-3.4641,6.5208,0;-4.7631,7.2708,0;
Duplicates	DB08030
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08030.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08030.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08030.sdf