CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07198 (6591)

Formula C₁₅H₉NO₃

MW 251.24

InChIKey GGEKOZPXKBYLNK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

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 1.99

logP 3.38268

PSA 77.39

MR 70.411

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.19022

PM7_Total_Energy_ev -3034.23174

PM7_Electronic_Energy_ev -18333.43562

PM7_Dipole_Debye 4.10204

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.405

PM7_COSMO_Area_square_ang 270.59

PM7_COSMO_Volue_cubic_ang 286.25

PM7_Electron_Affinity_ev 1.405

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 3.561935185185185

OPENEYE_Name 5-hydroxy-2-(4-hydroxyphenyl)benzofuran-7-carbonitrile

SMILES C(#N)c1cc(cc2c1oc(c2)c3ccc(cc3)O)O

Canonical_SMILES N#Cc1cc(O)cc2c1oc(c2)c1ccc(cc1)O

InChI 1/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H

InChI_3D 1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H

AuxInfo 1/0/N:2,3,4,5,7,6,8,1,11,10,9,13,14,15,12,16,18,19,17/E:(1,2)(3,4)/rA:28nCCCCCCCCCCCCCCCNOOOHHHHHHHHH/rB:;;d2;s3;;;;s1d6;s7s8;s2d3;s9d10;s4d5;s6d7;d8s11;t1;s12s15;s13;s14;s2;s3;s4;s5;s6;s7;s8;s18;s19;/rC:.868,2.5138,0;4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;.868,3.5138,0;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;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;7.5462,.9356,0;-.8646,-1.0013,0;

Duplicates DB07198

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07198.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07198.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07198.sdf

Formula	C₁₅H₉NO₃
MW	251.24
InChIKey	GGEKOZPXKBYLNK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
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	1.99
logP	3.38268
PSA	77.39
MR	70.411
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.19022
PM7_Total_Energy_ev	-3034.23174
PM7_Electronic_Energy_ev	-18333.43562
PM7_Dipole_Debye	4.10204
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.405
PM7_COSMO_Area_square_ang	270.59
PM7_COSMO_Volue_cubic_ang	286.25
PM7_Electron_Affinity_ev	1.405
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	3.561935185185185
OPENEYE_Name	5-hydroxy-2-(4-hydroxyphenyl)benzofuran-7-carbonitrile
SMILES	C(#N)c1cc(cc2c1oc(c2)c3ccc(cc3)O)O
Canonical_SMILES	N#Cc1cc(O)cc2c1oc(c2)c1ccc(cc1)O
InChI	1/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H
InChI_3D	1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H
AuxInfo	1/0/N:2,3,4,5,7,6,8,1,11,10,9,13,14,15,12,16,18,19,17/E:(1,2)(3,4)/rA:28nCCCCCCCCCCCCCCCNOOOHHHHHHHHH/rB:;;d2;s3;;;;s1d6;s7s8;s2d3;s9d10;s4d5;s6d7;d8s11;t1;s12s15;s13;s14;s2;s3;s4;s5;s6;s7;s8;s18;s19;/rC:.868,2.5138,0;4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;.868,3.5138,0;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;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;7.5462,.9356,0;-.8646,-1.0013,0;
Duplicates	DB07198
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07198.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07198.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07198.sdf