CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14849_t1 (12065)

Formula C₁₄H₁₀NO₅

MW 272.24

InChIKey MRFOLGFFTUGAEB-NGWJJZBONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.9546

PSA 103.35

MR 73.9915

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.25488

PM7_Total_Energy_ev -3516.25444

PM7_Electronic_Energy_ev -21342.60409

PM7_Dipole_Debye 13.80963

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.889

PM7_LUMO_Energy_ev 2.155

PM7_COSMO_Area_square_ang 284.07

PM7_COSMO_Volue_cubic_ang 303.79

PM7_Electron_Affinity_ev -2.155

PM7_Ionization_Energy_ev 4.889

PM7_Energy_Gap_ev 7.044

PM7_Global_Hardness_ev 3.522

PM7_Global_Softness_ev 0.2839295854628052

PM7_Chemical_Potential_ev -1.367

PM7_Electronigativity_ev 1.367

PM7_Back_Donation_Energy_ev -0.8805

PM7_Electrophilicity_ev 0.26528804656445204

OPENEYE_Name 2-hydroxy-6-nitro-4-(2-phenylacetyl)phenolate

SMILES c1ccc(cc1)CC(=O)c2cc(c(c(c2)O)[O-])N(=O)=O

Canonical_SMILES O=C(c1cc(O)c(c(c1)N(=O)=O)O)Cc1ccccc1

InChI 1/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2/p-1/fC14H10NO5/h18h/q-1

InChI_3D 1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2

AuxInfo 1/1/N:1,2,3,4,5,14,6,7,9,8,10,13,11,12,15,17,19,20,16,18/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:15.5/rA:30nCCCCCCCCCCCCCCNOOOOO-HHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;s9s13;s10;d15;d13;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,5.5104,0;1.7306,4.0079,0;.866,4.5104,0;0,2.0104,0;1.7337,6.013,0;2.6012,4.5105,0;2.6071,5.5156,0;0,4.0104,0;0,3.0104,0;1.7307,7.013,0;.8632,7.5105,0;-.866,4.5104,0;2.5952,7.5156,0;3.4657,4.0079,0;3.4731,6.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,5.7598,0;1.7299,3.5079,0;-.5,3.0104,0;.5,3.0104,0;3.8994,4.2566,0;

Duplicates DB14849_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14849_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14849_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14849_t1.sdf

Formula	C₁₄H₁₀NO₅
MW	272.24
InChIKey	MRFOLGFFTUGAEB-NGWJJZBONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.9546
PSA	103.35
MR	73.9915
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.25488
PM7_Total_Energy_ev	-3516.25444
PM7_Electronic_Energy_ev	-21342.60409
PM7_Dipole_Debye	13.80963
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.889
PM7_LUMO_Energy_ev	2.155
PM7_COSMO_Area_square_ang	284.07
PM7_COSMO_Volue_cubic_ang	303.79
PM7_Electron_Affinity_ev	-2.155
PM7_Ionization_Energy_ev	4.889
PM7_Energy_Gap_ev	7.044
PM7_Global_Hardness_ev	3.522
PM7_Global_Softness_ev	0.2839295854628052
PM7_Chemical_Potential_ev	-1.367
PM7_Electronigativity_ev	1.367
PM7_Back_Donation_Energy_ev	-0.8805
PM7_Electrophilicity_ev	0.26528804656445204
OPENEYE_Name	2-hydroxy-6-nitro-4-(2-phenylacetyl)phenolate
SMILES	c1ccc(cc1)CC(=O)c2cc(c(c(c2)O)[O-])N(=O)=O
Canonical_SMILES	O=C(c1cc(O)c(c(c1)N(=O)=O)O)Cc1ccccc1
InChI	1/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2/p-1/fC14H10NO5/h18h/q-1
InChI_3D	1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2
AuxInfo	1/1/N:1,2,3,4,5,14,6,7,9,8,10,13,11,12,15,17,19,20,16,18/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:15.5/rA:30nCCCCCCCCCCCCCCNOOOOO-HHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;s9s13;s10;d15;d13;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8631,5.5104,0;1.7306,4.0079,0;.866,4.5104,0;0,2.0104,0;1.7337,6.013,0;2.6012,4.5105,0;2.6071,5.5156,0;0,4.0104,0;0,3.0104,0;1.7307,7.013,0;.8632,7.5105,0;-.866,4.5104,0;2.5952,7.5156,0;3.4657,4.0079,0;3.4731,6.0156,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4297,5.7598,0;1.7299,3.5079,0;-.5,3.0104,0;.5,3.0104,0;3.8994,4.2566,0;
Duplicates	DB14849_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14849_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14849_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14849_t1.sdf