CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17042 (13294)

Formula C₁₆H₁₃NO₃

MW 267.28

InChIKey QFWCYNPOPKQOKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.632

PSA 65.46

MR 78.8164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.29002

PM7_Total_Energy_ev -3211.5998

PM7_Electronic_Energy_ev -21454.00112

PM7_Dipole_Debye 4.9861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 282.76

PM7_COSMO_Volue_cubic_ang 306.98

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 2.81549641997212

OPENEYE_Name 2-(2-amino-3-methoxy-phenyl)chromen-4-one

SMILES c1ccc2c(c1)c(=O)cc(o2)c3cccc(c3N)OC

Canonical_SMILES COc1cccc(c1N)c1cc(=O)c2c(o1)cccc2

InChI 1/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3

InChI_3D 1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,13,9,8,15,11,12,14,10,17,18,20,19/rA:33nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;s5;d4;d8;d6s9;d7s10;;s8d13;s9s13;;s10;d15;s11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;/rC:;0,1.0057,0;5.2134,3.0032,0;.868,-.4978,0;4.3484,2.5014,0;.868,1.5138,0;6.0835,2.4998,0;4.3446,1.5014,0;1.736,-.0012,0;5.2147,.998,0;1.7374,1.0057,0;6.0885,1.4947,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8206,1.4931,0;5.208,-.752,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2131,3.5032,0;.8677,-.9978,0;3.9156,2.7518,0;.8678,2.0138,0;6.516,2.7507,0;3.9084,-.2548,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;5.64,-1.0036,0;4.774,-1.0003,0;

Duplicates DB17042

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17042.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17042.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17042.sdf

Formula	C₁₆H₁₃NO₃
MW	267.28
InChIKey	QFWCYNPOPKQOKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.632
PSA	65.46
MR	78.8164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.29002
PM7_Total_Energy_ev	-3211.5998
PM7_Electronic_Energy_ev	-21454.00112
PM7_Dipole_Debye	4.9861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	282.76
PM7_COSMO_Volue_cubic_ang	306.98
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	2.81549641997212
OPENEYE_Name	2-(2-amino-3-methoxy-phenyl)chromen-4-one
SMILES	c1ccc2c(c1)c(=O)cc(o2)c3cccc(c3N)OC
Canonical_SMILES	COc1cccc(c1N)c1cc(=O)c2c(o1)cccc2
InChI	1/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
InChI_3D	1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,13,9,8,15,11,12,14,10,17,18,20,19/rA:33nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;s5;d4;d8;d6s9;d7s10;;s8d13;s9s13;;s10;d15;s11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s13;s16;s16;s16;s17;s17;/rC:;0,1.0057,0;5.2134,3.0032,0;.868,-.4978,0;4.3484,2.5014,0;.868,1.5138,0;6.0835,2.4998,0;4.3446,1.5014,0;1.736,-.0012,0;5.2147,.998,0;1.7374,1.0057,0;6.0885,1.4947,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.8206,1.4931,0;5.208,-.752,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9541,.9939,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2131,3.5032,0;.8677,-.9978,0;3.9156,2.7518,0;.8678,2.0138,0;6.516,2.7507,0;3.9084,-.2548,0;7.571,1.9264,0;8.0702,1.0599,0;8.2538,1.7427,0;5.64,-1.0036,0;4.774,-1.0003,0;
Duplicates	DB17042
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17042.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17042.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17042.sdf