CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01997 (2246)

Formula C₇H₄BrN₃O₂

MW 242.03

InChIKey NFSTZPMYAZRZPC-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 13

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 2.87

logP 2.7568

PSA 74.5

MR 52.6157

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.13777

PM7_Total_Energy_ev -2281.09644

PM7_Electronic_Energy_ev -11503.27363

PM7_Dipole_Debye 3.83477

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev -1.926

PM7_COSMO_Area_square_ang 197.11

PM7_COSMO_Volue_cubic_ang 202.43

PM7_Electron_Affinity_ev 1.926

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -5.8

PM7_Electronigativity_ev 5.8

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 4.341765616933402

OPENEYE_Name 3-bromo-7-nitro-1~{H}-indazole

SMILES c1cc2c(c(c1)N(=O)=O)[nH]nc2Br

Canonical_SMILES O=N(=O)c1cccc2c1[nH]nc2Br

InChI 1/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)/f/h9H

InChI_3D 1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,6,5,7,13,9,8,10,11,12/E:(12,13)/F:m/E:m/CRV:11.5/rA:17nCCCCCCCNNNOOBrHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;s5s8;s6;d10;d10;s7;s1;s2;s3;s9;/rC:;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;.868,2.5137,0;.002,3.0137,0;1.734,3.0137,0;3.0028,-1.2637,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;2.8483,1.7923,0;

Duplicates DB01997

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01997.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01997.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01997.sdf

Formula	C₇H₄BrN₃O₂
MW	242.03
InChIKey	NFSTZPMYAZRZPC-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	13
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	2.87
logP	2.7568
PSA	74.5
MR	52.6157
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.13777
PM7_Total_Energy_ev	-2281.09644
PM7_Electronic_Energy_ev	-11503.27363
PM7_Dipole_Debye	3.83477
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	-1.926
PM7_COSMO_Area_square_ang	197.11
PM7_COSMO_Volue_cubic_ang	202.43
PM7_Electron_Affinity_ev	1.926
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-5.8
PM7_Electronigativity_ev	5.8
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	4.341765616933402
OPENEYE_Name	3-bromo-7-nitro-1~{H}-indazole
SMILES	c1cc2c(c(c1)N(=O)=O)[nH]nc2Br
Canonical_SMILES	O=N(=O)c1cccc2c1[nH]nc2Br
InChI	1/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)/f/h9H
InChI_3D	1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,6,5,7,13,9,8,10,11,12/E:(12,13)/F:m/E:m/CRV:11.5/rA:17nCCCCCCCNNNOOBrHHHH/rB:d1;s1;s2;d4;d3s5;s4;d7;s5s8;s6;d10;d10;s7;s1;s2;s3;s9;/rC:;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;3.2858,.5022,0;2.6938,1.3168,0;.868,2.5137,0;.002,3.0137,0;1.734,3.0137,0;3.0028,-1.2637,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;2.8483,1.7923,0;
Duplicates	DB01997
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01997.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01997.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01997.sdf