CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08695_t0 (8318)

Formula C₉H₇N₃O₂

MW 189.17

InChIKey IPIYADCDDIUVPS-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.27

logP 2.3995

PSA 78.34

MR 51.2652

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.7233

PM7_Total_Energy_ev -2344.89893

PM7_Electronic_Energy_ev -12203.53276

PM7_Dipole_Debye 8.02275

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev -1.399

PM7_COSMO_Area_square_ang 207.33

PM7_COSMO_Volue_cubic_ang 208.7

PM7_Electron_Affinity_ev 1.399

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -5.5925

PM7_Electronigativity_ev 5.5925

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 3.7291112733993086

OPENEYE_Name 3-(4-nitrophenyl)-1~{H}-pyrazole

SMILES c1cc(ccc1c2cc[nH]n2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)c1n[nH]cc1

InChI 1/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)/f/h10H

InChI_3D 1S/C9H8N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,13,14/E:(1,2)(3,4)(13,14)/F:m/E:m/CRV:12.5/rA:21nCCCCCCCCCNNN+O-OHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5s7;d9;s6s10;s8;s12;d12;s1;s2;s3;s4;s5;s6;s11;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-.3065,.9518,0;.5008,1.5426,0;1.3133,.9518,0;-4.1211,2.1895,0;-4.864,1.5201,0;-4.3294,3.1676,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;1.789,1.1056,0;

Duplicates DB08695_t0;DB08695_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08695_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08695_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08695_t0.sdf

Formula	C₉H₇N₃O₂
MW	189.17
InChIKey	IPIYADCDDIUVPS-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.27
logP	2.3995
PSA	78.34
MR	51.2652
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.7233
PM7_Total_Energy_ev	-2344.89893
PM7_Electronic_Energy_ev	-12203.53276
PM7_Dipole_Debye	8.02275
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	-1.399
PM7_COSMO_Area_square_ang	207.33
PM7_COSMO_Volue_cubic_ang	208.7
PM7_Electron_Affinity_ev	1.399
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-5.5925
PM7_Electronigativity_ev	5.5925
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	3.7291112733993086
OPENEYE_Name	3-(4-nitrophenyl)-1~{H}-pyrazole
SMILES	c1cc(ccc1c2cc[nH]n2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)c1n[nH]cc1
InChI	1/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)/f/h10H
InChI_3D	1S/C9H8N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,13,14/E:(1,2)(3,4)(13,14)/F:m/E:m/CRV:12.5/rA:21nCCCCCCCCCNNN+O-OHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5s7;d9;s6s10;s8;s12;d12;s1;s2;s3;s4;s5;s6;s11;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-.3065,.9518,0;.5008,1.5426,0;1.3133,.9518,0;-4.1211,2.1895,0;-4.864,1.5201,0;-4.3294,3.1676,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;1.789,1.1056,0;
Duplicates	DB08695_t0;DB08695_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08695_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08695_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08695_t0.sdf