CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14849_t0 (12064)

Formula C₁₄H₁₁NO₅

MW 273.24

InChIKey MRFOLGFFTUGAEB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 2.846

PSA 107.19

MR 72.411

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.39423

PM7_Total_Energy_ev -3526.96155

PM7_Electronic_Energy_ev -21715.27123

PM7_Dipole_Debye 8.12942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev -1.539

PM7_COSMO_Area_square_ang 285.52

PM7_COSMO_Volue_cubic_ang 305.78

PM7_Electron_Affinity_ev 1.539

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -5.67

PM7_Electronigativity_ev 5.67

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 3.8911764705882352

OPENEYE_Name 1-(3,4-dihydroxy-5-nitro-phenyl)-2-phenyl-ethanone

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

InChI_3D 1S/C14H12NO5/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,(H,19,20)

AuxInfo 1/0/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)/CRV:15.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;s9s13;s10;s15;d13;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s19;s20;/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;3.4731,6.5156,0;

Duplicates DB14849_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14849_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14849_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14849_t0.sdf

Formula	C₁₄H₁₁NO₅
MW	273.24
InChIKey	MRFOLGFFTUGAEB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	2.846
PSA	107.19
MR	72.411
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.39423
PM7_Total_Energy_ev	-3526.96155
PM7_Electronic_Energy_ev	-21715.27123
PM7_Dipole_Debye	8.12942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	-1.539
PM7_COSMO_Area_square_ang	285.52
PM7_COSMO_Volue_cubic_ang	305.78
PM7_Electron_Affinity_ev	1.539
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-5.67
PM7_Electronigativity_ev	5.67
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	3.8911764705882352
OPENEYE_Name	1-(3,4-dihydroxy-5-nitro-phenyl)-2-phenyl-ethanone
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
InChI_3D	1S/C14H12NO5/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,(H,19,20)
AuxInfo	1/0/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)/CRV:15.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;s6;d7;d10s11;s8;s9s13;s10;s15;d13;d15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s19;s20;/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;3.4731,6.5156,0;
Duplicates	DB14849_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14849_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14849_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14849_t0.sdf