CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08443 (8045)

Formula C₁₁H₉NO₄

MW 219.2

InChIKey RYGSNHBTZDYVSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 1.2934

PSA 82.69

MR 56.6715

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.62886

PM7_Total_Energy_ev -2839.46302

PM7_Electronic_Energy_ev -16348.85402

PM7_Dipole_Debye 5.01549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 228.13

PM7_COSMO_Volue_cubic_ang 240.47

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 3.068620644391408

OPENEYE_Name pyrrol-1-yl-(2,4,6-trihydroxyphenyl)methanone

SMILES c1ccn(c1)C(=O)c2c(cc(cc2O)O)O

Canonical_SMILES O=C(c1c(O)cc(cc1O)O)n1cccc1

InChI 1/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H

InChI_3D 1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H

AuxInfo 1/0/N:1,2,5,6,3,4,8,9,10,7,11,12,14,15,16,13/E:(1,2)(3,4)(5,6)(8,9)(14,15)/rA:25nCCCCCCCCCCCNOOOOHHHHHHHHH/rB:s1;;;d1;d2;;d3s4;s3d7;d4s7;s7;s5s6s11;d11;s8;s9;s10;s1;s2;s3;s4;s5;s6;s14;s15;s16;/rC:;1.0015,0,0;2.8742,4.9265,0;3.7485,3.4277,0;-.3065,.9518,0;1.3133,.9518,0;2.0135,3.4199,0;3.744,4.4329,0;2.009,4.4251,0;2.8832,2.9161,0;.4993,2.5426,0;.5008,1.5426,0;-.3675,3.0413,0;4.607,4.938,0;1.1414,4.9225,0;2.8877,1.9161,0;-.2944,-.4041,0;1.2949,-.4049,0;2.872,5.4265,0;4.1833,3.1809,0;-.7821,1.1061,0;1.789,1.1056,0;4.604,5.438,0;.7092,4.6712,0;3.3219,1.6681,0;

Duplicates DB08443

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08443.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08443.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08443.sdf

Formula	C₁₁H₉NO₄
MW	219.2
InChIKey	RYGSNHBTZDYVSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	1.2934
PSA	82.69
MR	56.6715
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.62886
PM7_Total_Energy_ev	-2839.46302
PM7_Electronic_Energy_ev	-16348.85402
PM7_Dipole_Debye	5.01549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	228.13
PM7_COSMO_Volue_cubic_ang	240.47
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	3.068620644391408
OPENEYE_Name	pyrrol-1-yl-(2,4,6-trihydroxyphenyl)methanone
SMILES	c1ccn(c1)C(=O)c2c(cc(cc2O)O)O
Canonical_SMILES	O=C(c1c(O)cc(cc1O)O)n1cccc1
InChI	1/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H
InChI_3D	1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H
AuxInfo	1/0/N:1,2,5,6,3,4,8,9,10,7,11,12,14,15,16,13/E:(1,2)(3,4)(5,6)(8,9)(14,15)/rA:25nCCCCCCCCCCCNOOOOHHHHHHHHH/rB:s1;;;d1;d2;;d3s4;s3d7;d4s7;s7;s5s6s11;d11;s8;s9;s10;s1;s2;s3;s4;s5;s6;s14;s15;s16;/rC:;1.0015,0,0;2.8742,4.9265,0;3.7485,3.4277,0;-.3065,.9518,0;1.3133,.9518,0;2.0135,3.4199,0;3.744,4.4329,0;2.009,4.4251,0;2.8832,2.9161,0;.4993,2.5426,0;.5008,1.5426,0;-.3675,3.0413,0;4.607,4.938,0;1.1414,4.9225,0;2.8877,1.9161,0;-.2944,-.4041,0;1.2949,-.4049,0;2.872,5.4265,0;4.1833,3.1809,0;-.7821,1.1061,0;1.789,1.1056,0;4.604,5.438,0;.7092,4.6712,0;3.3219,1.6681,0;
Duplicates	DB08443
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08443.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08443.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08443.sdf