CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00323_t0 (299)

Formula C₁₄H₁₁NO₅

MW 273.24

InChIKey MIQPIUSUKVNLNT-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 4

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 0.77

logP 2.96

PSA 107.19

MR 72.57

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.67006

PM7_Total_Energy_ev -3527.34575

PM7_Electronic_Energy_ev -22111.36119

PM7_Dipole_Debye 3.56468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.721

PM7_LUMO_Energy_ev -1.735

PM7_COSMO_Area_square_ang 280.24

PM7_COSMO_Volue_cubic_ang 300.45

PM7_Electron_Affinity_ev 1.735

PM7_Ionization_Energy_ev 9.721

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -5.728

PM7_Electronigativity_ev 5.728

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 4.108437766090659

OPENEYE_Name (3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone

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

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

AuxInfo 1/0/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)/CRV:15.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7s8;s9;s10;s15;d13;d15;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s19;s20;/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;3.9061,-3.5052,0;

Duplicates DB00323_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00323_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00323_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00323_t0.sdf

Formula	C₁₄H₁₁NO₅
MW	273.24
InChIKey	MIQPIUSUKVNLNT-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	4
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	0.77
logP	2.96
PSA	107.19
MR	72.57
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.67006
PM7_Total_Energy_ev	-3527.34575
PM7_Electronic_Energy_ev	-22111.36119
PM7_Dipole_Debye	3.56468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.721
PM7_LUMO_Energy_ev	-1.735
PM7_COSMO_Area_square_ang	280.24
PM7_COSMO_Volue_cubic_ang	300.45
PM7_Electron_Affinity_ev	1.735
PM7_Ionization_Energy_ev	9.721
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-5.728
PM7_Electronigativity_ev	5.728
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	4.108437766090659
OPENEYE_Name	(3,4-dihydroxy-5-nitro-phenyl)-(p-tolyl)methanone
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
InChI_3D	1S/C14H12NO5/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,(H,19,20)
AuxInfo	1/0/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)/CRV:15.5/rA:31nCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;d10s11;s7s8;s9;s10;s15;d13;d15;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s19;s20;/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;3.9061,-3.5052,0;
Duplicates	DB00323_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00323_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00323_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00323_t0.sdf