CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04534_t0 (4843)

Formula C₇H₅N₃O₂

MW 163.14

InChIKey WSGURAYTCUVDQL-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

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 -0.26

logP 1.8857

PSA 78.34

MR 43.3352

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.65009

PM7_Total_Energy_ev -2072.21043

PM7_Electronic_Energy_ev -10003.03014

PM7_Dipole_Debye 4.65867

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.778

PM7_LUMO_Energy_ev -1.485

PM7_COSMO_Area_square_ang 175.9

PM7_COSMO_Volue_cubic_ang 173.91

PM7_Electron_Affinity_ev 1.485

PM7_Ionization_Energy_ev 9.778

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -5.6315

PM7_Electronigativity_ev 5.6315

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 3.8241640238755576

OPENEYE_Name 5-nitro-1~{H}-indazole

SMILES c1cc(cc2c1[nH]nc2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c(c1)cn[nH]2

InChI 1/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)/f/h9H

InChI_3D 1S/C7H6N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)(H,11,12)

AuxInfo 1/1/N:2,1,3,4,5,7,6,8,9,10,11,12/E:(11,12)/F:m/E:m/CRV:10.5/rA:17nCCCCCCCNNN+O-OHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;s6s8;s7;s10;d10;s1;s2;s3;s4;s9;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-.8639,-1.5012,0;-1.732,-.0024,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;2.8483,-.7881,0;2.8483,1.7923,0;

Duplicates DB04534_t0;DB04534_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04534_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04534_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04534_t0.sdf

Formula	C₇H₅N₃O₂
MW	163.14
InChIKey	WSGURAYTCUVDQL-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
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	-0.26
logP	1.8857
PSA	78.34
MR	43.3352
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.65009
PM7_Total_Energy_ev	-2072.21043
PM7_Electronic_Energy_ev	-10003.03014
PM7_Dipole_Debye	4.65867
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.778
PM7_LUMO_Energy_ev	-1.485
PM7_COSMO_Area_square_ang	175.9
PM7_COSMO_Volue_cubic_ang	173.91
PM7_Electron_Affinity_ev	1.485
PM7_Ionization_Energy_ev	9.778
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-5.6315
PM7_Electronigativity_ev	5.6315
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	3.8241640238755576
OPENEYE_Name	5-nitro-1~{H}-indazole
SMILES	c1cc(cc2c1[nH]nc2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c(c1)cn[nH]2
InChI	1/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)/f/h9H
InChI_3D	1S/C7H6N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)(H,11,12)
AuxInfo	1/1/N:2,1,3,4,5,7,6,8,9,10,11,12/E:(11,12)/F:m/E:m/CRV:10.5/rA:17nCCCCCCCNNN+O-OHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;s6s8;s7;s10;d10;s1;s2;s3;s4;s9;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;;3.2858,.5022,0;2.6938,1.3168,0;-.8653,-.5012,0;-.8639,-1.5012,0;-1.732,-.0024,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;2.8483,-.7881,0;2.8483,1.7923,0;
Duplicates	DB04534_t0;DB04534_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04534_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04534_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04534_t0.sdf