CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07462_t0 (6911)

Formula C₁₃H₉NO₅

MW 259.22

InChIKey ICLKAUQIPVFHOI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

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 0.48

logP 2.6516

PSA 107.19

MR 67.604

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.43324

PM7_Total_Energy_ev -3376.91988

PM7_Electronic_Energy_ev -20847.9687

PM7_Dipole_Debye 6.76922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev -1.604

PM7_COSMO_Area_square_ang 257.27

PM7_COSMO_Volue_cubic_ang 280.45

PM7_Electron_Affinity_ev 1.604

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -5.6715

PM7_Electronigativity_ev 5.6715

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 3.954015027658267

OPENEYE_Name (3,4-dihydroxy-2-nitro-phenyl)-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2ccc(c(c2[N+](=O)[O-])O)O

Canonical_SMILES O[N](=O)c1c(ccc(c1O)O)C(=O)c1ccccc1

InChI 1/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H

InChI_3D 1S/C13H10NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H,(H,18,19)

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,10,13,12,14,18,16,19,15,17/E:(2,3)(4,5)(18,19)/CRV:14.5/rA:28nCCCCCCCCCCCCCN+O-OOOOHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s7;s10d11;s8s9;s10;s14;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,3.7616,0;-2.601,4.2579,0;0,2.0104,0;-.866,4.2604,0;-.8675,5.2656,0;-2.6025,5.2631,0;-1.7357,5.772,0;0,3.7604,0;-.0007,5.7643,0;.0008,6.7643,0;.866,4.2604,0;.8646,5.263,0;-3.4707,5.7593,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2616,0;-3.0333,4.0066,0;-3.9026,5.5074,0;-2.1705,7.0214,0;

Duplicates DB07462_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07462_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07462_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07462_t0.sdf

Formula	C₁₃H₉NO₅
MW	259.22
InChIKey	ICLKAUQIPVFHOI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
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	0.48
logP	2.6516
PSA	107.19
MR	67.604
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.43324
PM7_Total_Energy_ev	-3376.91988
PM7_Electronic_Energy_ev	-20847.9687
PM7_Dipole_Debye	6.76922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	-1.604
PM7_COSMO_Area_square_ang	257.27
PM7_COSMO_Volue_cubic_ang	280.45
PM7_Electron_Affinity_ev	1.604
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-5.6715
PM7_Electronigativity_ev	5.6715
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	3.954015027658267
OPENEYE_Name	(3,4-dihydroxy-2-nitro-phenyl)-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(c(c2[N+](=O)[O-])O)O
Canonical_SMILES	O[N](=O)c1c(ccc(c1O)O)C(=O)c1ccccc1
InChI	1/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
InChI_3D	1S/C13H10NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H,(H,18,19)
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,10,13,12,14,18,16,19,15,17/E:(2,3)(4,5)(18,19)/CRV:14.5/rA:28nCCCCCCCCCCCCCN+O-OOOOHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s7;s10d11;s8s9;s10;s14;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,3.7616,0;-2.601,4.2579,0;0,2.0104,0;-.866,4.2604,0;-.8675,5.2656,0;-2.6025,5.2631,0;-1.7357,5.772,0;0,3.7604,0;-.0007,5.7643,0;.0008,6.7643,0;.866,4.2604,0;.8646,5.263,0;-3.4707,5.7593,0;-1.7372,6.772,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,3.2616,0;-3.0333,4.0066,0;-3.9026,5.5074,0;-2.1705,7.0214,0;
Duplicates	DB07462_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07462_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07462_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07462_t0.sdf