CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13855_t0 (11661)

Formula C₁₂H₉N₃O₅

MW 275.22

InChIKey YCWSUKQGVSGXJO-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.4628

PSA 124.49

MR 69.1407

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.79868

PM7_Total_Energy_ev -3625.08845

PM7_Electronic_Energy_ev -20772.24944

PM7_Dipole_Debye 6.89957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev -1.678

PM7_COSMO_Area_square_ang 291.04

PM7_COSMO_Volue_cubic_ang 296.95

PM7_Electron_Affinity_ev 1.678

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -5.647

PM7_Electronigativity_ev 5.647

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 4.01720949861426

OPENEYE_Name 4-hydroxy-~{N}-[(~{E})-(5-nitro-2-furyl)methyleneamino]benzamide

SMILES c1cc(ccc1C(=O)NN=Cc2ccc(o2)[N+](=O)[O-])O

Canonical_SMILES Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N](=O)O

InChI 1/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/f/h14H

InChI_3D 1S/C12H10N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)(H,18,19)/b13-7+

AuxInfo 1/1/N:1,2,3,4,5,6,11,7,8,9,10,12,13,14,15,20,17,16,18,19/E:(1,2)(3,4)(18,19)/F:m/E:m/CRV:15.5/rA:29nCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s9;s7;w11;s12s13;s10;s15;d12;d15;s9s10;s8;s1;s2;s3;s4;s5;s6;s11;s14;s20;/rC:-5.3867,-.1328,0;-4.8513,1.5175,0;-6.3429,.1774,0;-5.8074,1.8277,0;;1.0015,0,0;-4.6458,.5388,0;-6.5581,1.1593,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-3.6946,.2302,0;-2.0006,.591,0;-2.9517,.8996,0;2.2648,1.2595,0;2.4741,2.2373,0;-3.4863,-.7479,0;3.007,.5893,0;.5008,1.5426,0;-7.5092,1.4679,0;-5.2819,-.6217,0;-4.4794,1.8517,0;-6.7133,-.1584,0;-5.9101,2.3171,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.3618,1.7495,0;-3.0559,1.3886,0;-7.8807,1.1332,0;

Duplicates DB13855_t0;DB13855_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13855_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13855_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13855_t0.sdf

Formula	C₁₂H₉N₃O₅
MW	275.22
InChIKey	YCWSUKQGVSGXJO-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.4628
PSA	124.49
MR	69.1407
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.79868
PM7_Total_Energy_ev	-3625.08845
PM7_Electronic_Energy_ev	-20772.24944
PM7_Dipole_Debye	6.89957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	-1.678
PM7_COSMO_Area_square_ang	291.04
PM7_COSMO_Volue_cubic_ang	296.95
PM7_Electron_Affinity_ev	1.678
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-5.647
PM7_Electronigativity_ev	5.647
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	4.01720949861426
OPENEYE_Name	4-hydroxy-~{N}-[(~{E})-(5-nitro-2-furyl)methyleneamino]benzamide
SMILES	c1cc(ccc1C(=O)NN=Cc2ccc(o2)[N+](=O)[O-])O
Canonical_SMILES	Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N](=O)O
InChI	1/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/f/h14H
InChI_3D	1S/C12H10N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)(H,18,19)/b13-7+
AuxInfo	1/1/N:1,2,3,4,5,6,11,7,8,9,10,12,13,14,15,20,17,16,18,19/E:(1,2)(3,4)(18,19)/F:m/E:m/CRV:15.5/rA:29nCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s9;s7;w11;s12s13;s10;s15;d12;d15;s9s10;s8;s1;s2;s3;s4;s5;s6;s11;s14;s20;/rC:-5.3867,-.1328,0;-4.8513,1.5175,0;-6.3429,.1774,0;-5.8074,1.8277,0;;1.0015,0,0;-4.6458,.5388,0;-6.5581,1.1593,0;-.3065,.9518,0;1.3133,.9518,0;-1.2577,1.2604,0;-3.6946,.2302,0;-2.0006,.591,0;-2.9517,.8996,0;2.2648,1.2595,0;2.4741,2.2373,0;-3.4863,-.7479,0;3.007,.5893,0;.5008,1.5426,0;-7.5092,1.4679,0;-5.2819,-.6217,0;-4.4794,1.8517,0;-6.7133,-.1584,0;-5.9101,2.3171,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.3618,1.7495,0;-3.0559,1.3886,0;-7.8807,1.1332,0;
Duplicates	DB13855_t0;DB13855_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13855_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13855_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13855_t0.sdf