CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06927 (6256)

Formula C₁₆H₁₁NO₃

MW 265.27

InChIKey ZKJVCUXZMYKTLT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.57708

PSA 77.39

MR 75.218

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.41429

PM7_Total_Energy_ev -3184.26471

PM7_Electronic_Energy_ev -20184.15112

PM7_Dipole_Debye 3.72935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 288.61

PM7_COSMO_Volue_cubic_ang 310.04

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 7.771

PM7_Global_Hardness_ev 3.8855

PM7_Global_Softness_ev 0.2573671342169605

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.971375

PM7_Electrophilicity_ev 3.183078400463261

OPENEYE_Name 2-[5-hydroxy-2-(4-hydroxyphenyl)benzofuran-7-yl]acetonitrile

SMILES C(#N)Cc1cc(cc2c1oc(c2)c3ccc(cc3)O)O

Canonical_SMILES N#CCc1cc(O)cc2c1oc(c2)c1ccc(cc1)O

InChI 1/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2

InChI_3D 1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2

AuxInfo 1/0/N:2,3,4,5,16,1,8,6,7,10,11,9,13,14,15,12,17,19,20,18/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;;d2;s3;;;;d6s7;s2d3;s8;s9d11;s4d5;s6d8;d7s10;s1s11;t1;s12s15;s13;s14;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s20;/rC:.868,3.5138,0;4.7832,1.3699,0;4.7833,-.3651,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,-.4978,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;.868,1.5138,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;.868,2.5138,0;.868,4.5138,0;2.6938,1.3169,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;.8677,-.9978,0;2.8483,-.788,0;-.4337,1.2545,0;1.368,2.5138,0;.368,2.5138,0;7.5462,.9356,0;-.8646,-1.0013,0;

Duplicates DB06927

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06927.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06927.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06927.sdf

Formula	C₁₆H₁₁NO₃
MW	265.27
InChIKey	ZKJVCUXZMYKTLT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.57708
PSA	77.39
MR	75.218
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.41429
PM7_Total_Energy_ev	-3184.26471
PM7_Electronic_Energy_ev	-20184.15112
PM7_Dipole_Debye	3.72935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	288.61
PM7_COSMO_Volue_cubic_ang	310.04
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	7.771
PM7_Global_Hardness_ev	3.8855
PM7_Global_Softness_ev	0.2573671342169605
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.971375
PM7_Electrophilicity_ev	3.183078400463261
OPENEYE_Name	2-[5-hydroxy-2-(4-hydroxyphenyl)benzofuran-7-yl]acetonitrile
SMILES	C(#N)Cc1cc(cc2c1oc(c2)c3ccc(cc3)O)O
Canonical_SMILES	N#CCc1cc(O)cc2c1oc(c2)c1ccc(cc1)O
InChI	1/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2
InChI_3D	1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2
AuxInfo	1/0/N:2,3,4,5,16,1,8,6,7,10,11,9,13,14,15,12,17,19,20,18/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;;d2;s3;;;;d6s7;s2d3;s8;s9d11;s4d5;s6d8;d7s10;s1s11;t1;s12s15;s13;s14;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s20;/rC:.868,3.5138,0;4.7832,1.3699,0;4.7833,-.3651,0;5.7884,1.3699,0;5.7885,-.3651,0;.868,-.4978,0;2.6938,-.3125,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;.868,1.5138,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;.868,2.5138,0;.868,4.5138,0;2.6938,1.3169,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;.8677,-.9978,0;2.8483,-.788,0;-.4337,1.2545,0;1.368,2.5138,0;.368,2.5138,0;7.5462,.9356,0;-.8646,-1.0013,0;
Duplicates	DB06927
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06927.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06927.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06927.sdf