CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00323_t1 (300)

Formula C₁₄H₁₀NO₅

MW 272.24

InChIKey MIQPIUSUKVNLNT-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 4

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 2.36

logP 3.0686

PSA 103.35

MR 74.1505

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.50247

PM7_Total_Energy_ev -3516.36694

PM7_Electronic_Energy_ev -21761.20802

PM7_Dipole_Debye 12.96402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.777

PM7_LUMO_Energy_ev 1.925

PM7_COSMO_Area_square_ang 281.24

PM7_COSMO_Volue_cubic_ang 303.61

PM7_Electron_Affinity_ev -1.925

PM7_Ionization_Energy_ev 4.777

PM7_Energy_Gap_ev 6.702

PM7_Global_Hardness_ev 3.351

PM7_Global_Softness_ev 0.29841838257236647

PM7_Chemical_Potential_ev -1.426

PM7_Electronigativity_ev 1.426

PM7_Back_Donation_Energy_ev -0.83775

PM7_Electrophilicity_ev 0.3034133094598627

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

SMILES c1cc(ccc1C(=O)c2cc(c(c(c2)O)[O-])N(=O)=O)C

Canonical_SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)N(=O)=O)O

InChI 1/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/p-1/fC14H10NO5/h18h/q-1

InChI_3D 1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3

AuxInfo 1/1/N:14,3,4,1,2,5,6,9,7,8,10,11,13,12,15,19,17,20,16,18/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:15.5/rA:30nCCCCCCCCCCCCCCNOOOOO-HHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7s8;s9;s10;d15;d13;d15;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-1.7475,0;.8631,-3.25,0;;.866,-2.25,0;0,2.0104,0;2.6012,-2.2501,0;1.7337,-3.7526,0;2.6071,-3.2552,0;0,-1.75,0;0,3.0104,0;3.4657,-1.7475,0;3.4627,-.7475,0;-.866,-2.25,0;4.3332,-2.245,0;1.7307,-4.7526,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,-1.2475,0;.4297,-3.4994,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.163,-5.0039,0;

Duplicates DB00323_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00323_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00323_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00323_t1.sdf

Formula	C₁₄H₁₀NO₅
MW	272.24
InChIKey	MIQPIUSUKVNLNT-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	4
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	2.36
logP	3.0686
PSA	103.35
MR	74.1505
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.50247
PM7_Total_Energy_ev	-3516.36694
PM7_Electronic_Energy_ev	-21761.20802
PM7_Dipole_Debye	12.96402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.777
PM7_LUMO_Energy_ev	1.925
PM7_COSMO_Area_square_ang	281.24
PM7_COSMO_Volue_cubic_ang	303.61
PM7_Electron_Affinity_ev	-1.925
PM7_Ionization_Energy_ev	4.777
PM7_Energy_Gap_ev	6.702
PM7_Global_Hardness_ev	3.351
PM7_Global_Softness_ev	0.29841838257236647
PM7_Chemical_Potential_ev	-1.426
PM7_Electronigativity_ev	1.426
PM7_Back_Donation_Energy_ev	-0.83775
PM7_Electrophilicity_ev	0.3034133094598627
OPENEYE_Name	2-hydroxy-4-(4-methylbenzoyl)-6-nitro-phenolate
SMILES	c1cc(ccc1C(=O)c2cc(c(c(c2)O)[O-])N(=O)=O)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)N(=O)=O)O
InChI	1/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/p-1/fC14H10NO5/h18h/q-1
InChI_3D	1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
AuxInfo	1/1/N:14,3,4,1,2,5,6,9,7,8,10,11,13,12,15,19,17,20,16,18/E:(2,3)(4,5)(19,20)/F:m/E:m/CRV:15.5/rA:30nCCCCCCCCCCCCCCNOOOOO-HHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7s8;s9;s10;d15;d13;d15;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-1.7475,0;.8631,-3.25,0;;.866,-2.25,0;0,2.0104,0;2.6012,-2.2501,0;1.7337,-3.7526,0;2.6071,-3.2552,0;0,-1.75,0;0,3.0104,0;3.4657,-1.7475,0;3.4627,-.7475,0;-.866,-2.25,0;4.3332,-2.245,0;1.7307,-4.7526,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7299,-1.2475,0;.4297,-3.4994,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.163,-5.0039,0;
Duplicates	DB00323_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00323_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00323_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00323_t1.sdf