CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03100 (3381)

Formula C₇H₅N₃O₂

MW 163.14

InChIKey ORZRMRUXSPNQQL-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 18

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 1.35

logP 1.9943

PSA 74.5

MR 44.9157

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.81102

PM7_Total_Energy_ev -2071.7698

PM7_Electronic_Energy_ev -10011.19078

PM7_Dipole_Debye 7.6876

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -1.625

PM7_COSMO_Area_square_ang 175.24

PM7_COSMO_Volue_cubic_ang 173.15

PM7_Electron_Affinity_ev 1.625

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -5.522

PM7_Electronigativity_ev 5.522

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 3.9123022838080574

OPENEYE_Name 6-nitro-2~{H}-indazole

SMILES c1cc(cc2c1c[nH]n2)N(=O)=O

Canonical_SMILES O=N(=O)c1ccc2c(c1)n[nH]c2

InChI 1/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)/f/h8H

InChI_3D 1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)

AuxInfo 1/1/N:1,2,3,4,5,7,6,9,8,10,11,12/E:(11,12)/F:m/E:m/CRV:10.5/rA:17nCCCCCCCNNNOOHHHHH/rB:d1;;;s1d4;s3s5;s2d3;d6;s4s8;s7;d10;d10;s1;s2;s3;s4;s9;/rC:.868,-.4979,0;;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-1.732,1.0008,0;-.8704,2.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;3.7858,.5022,0;

Duplicates DB03100

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03100.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03100.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03100.sdf

Formula	C₇H₅N₃O₂
MW	163.14
InChIKey	ORZRMRUXSPNQQL-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	18
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	1.35
logP	1.9943
PSA	74.5
MR	44.9157
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.81102
PM7_Total_Energy_ev	-2071.7698
PM7_Electronic_Energy_ev	-10011.19078
PM7_Dipole_Debye	7.6876
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-1.625
PM7_COSMO_Area_square_ang	175.24
PM7_COSMO_Volue_cubic_ang	173.15
PM7_Electron_Affinity_ev	1.625
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-5.522
PM7_Electronigativity_ev	5.522
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	3.9123022838080574
OPENEYE_Name	6-nitro-2~{H}-indazole
SMILES	c1cc(cc2c1c[nH]n2)N(=O)=O
Canonical_SMILES	O=N(=O)c1ccc2c(c1)n[nH]c2
InChI	1/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)/f/h8H
InChI_3D	1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)
AuxInfo	1/1/N:1,2,3,4,5,7,6,9,8,10,11,12/E:(11,12)/F:m/E:m/CRV:10.5/rA:17nCCCCCCCNNNOOHHHHH/rB:d1;;;s1d4;s3s5;s2d3;d6;s4s8;s7;d10;d10;s1;s2;s3;s4;s9;/rC:.868,-.4979,0;;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-1.732,1.0008,0;-.8704,2.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;2.8483,-.7881,0;3.7858,.5022,0;
Duplicates	DB03100
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03100.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03100.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03100.sdf