CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02041 (2295)

Formula C₈H₇N₃O₂

MW 177.16

InChIKey HUDPLKWXRLNSPC-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.3798

PSA 91.74

MR 49.5938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.12194

PM7_Total_Energy_ev -2225.73709

PM7_Electronic_Energy_ev -11638.40091

PM7_Dipole_Debye 2.18735

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 188.56

PM7_COSMO_Volue_cubic_ang 190.92

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 2.9215255467688124

OPENEYE_Name 6-amino-2,3-dihydrophthalazine-1,4-dione

SMILES c1cc(cc2c1c(=O)[nH][nH]c2=O)N

Canonical_SMILES Nc1ccc2c(c1)c(=O)[nH][nH]c2=O

InChI 1/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)/f/h10-11H

InChI_3D 1S/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)

AuxInfo 1/1/N:2,1,3,6,4,5,7,8,11,9,10,12,13/F:m/rA:20nCCCCCCCCNNNOOHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s6;d7;d8;s1;s2;s3;s9;s10;s11;s11;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;2.5985,1.5067,0;2.6037,-2.5046,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.2987,-1.2575,0;-.8646,-2.0069,0;

Duplicates DB02041

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02041.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02041.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02041.sdf

Formula	C₈H₇N₃O₂
MW	177.16
InChIKey	HUDPLKWXRLNSPC-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.3798
PSA	91.74
MR	49.5938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.12194
PM7_Total_Energy_ev	-2225.73709
PM7_Electronic_Energy_ev	-11638.40091
PM7_Dipole_Debye	2.18735
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	188.56
PM7_COSMO_Volue_cubic_ang	190.92
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	2.9215255467688124
OPENEYE_Name	6-amino-2,3-dihydrophthalazine-1,4-dione
SMILES	c1cc(cc2c1c(=O)[nH][nH]c2=O)N
Canonical_SMILES	Nc1ccc2c(c1)c(=O)[nH][nH]c2=O
InChI	1/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)/f/h10-11H
InChI_3D	1S/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)
AuxInfo	1/1/N:2,1,3,6,4,5,7,8,11,9,10,12,13/F:m/rA:20nCCCCCCCCNNNOOHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;s6;d7;d8;s1;s2;s3;s9;s10;s11;s11;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8653,-1.5069,0;2.5985,1.5067,0;2.6037,-2.5046,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;3.9064,.2523,0;3.9078,-1.2536,0;-1.2987,-1.2575,0;-.8646,-2.0069,0;
Duplicates	DB02041
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02041.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02041.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02041.sdf