CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04169 (4474)

Formula C₈H₈N₄O₂

MW 192.18

InChIKey BAOICLZZDLLDRL-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP 0.5432

PSA 117.76

MR 53.9982

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.30804

PM7_Total_Energy_ev -2425.86856

PM7_Electronic_Energy_ev -13404.5011

PM7_Dipole_Debye 2.1428

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 198.77

PM7_COSMO_Volue_cubic_ang 203.72

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 2.6915973943840124

OPENEYE_Name 5,7-diamino-2,3-dihydrophthalazine-1,4-dione

SMILES c1c2c(c(cc1N)N)c(=O)[nH][nH]c2=O

Canonical_SMILES Nc1cc(N)c2c(c1)c(=O)[nH][nH]c2=O

InChI 1/C8H8N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2,(H,11,13)(H,12,14)/f/h11-12H

InChI_3D 1S/C8H8N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2,(H,11,13)(H,12,14)

AuxInfo 1/1/N:1,2,5,3,6,4,7,8,11,12,9,10,13,14/F:m/rA:22nCCCCCCCCNNNNOOHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;s7;s8s9;s5;s6;d7;d8;s1;s2;s9;s10;s11;s11;s12;s12;/rC:.8679,-1.5035,0;;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,.5078,0;2.6038,-1.5046,0;2.6012,.5067,0;3.4748,-1.0035,0;3.4735,.0022,0;-.8653,-1.5069,0;.8679,1.5078,0;2.6037,-2.5046,0;2.5985,1.5067,0;.8677,-2.0035,0;-.4337,.2487,0;3.9078,-1.2536,0;3.9064,.2523,0;-.8646,-2.0069,0;-1.2987,-1.2575,0;.4349,1.7578,0;1.3009,1.7578,0;

Duplicates DB04169

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04169.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04169.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04169.sdf

Formula	C₈H₈N₄O₂
MW	192.18
InChIKey	BAOICLZZDLLDRL-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	0.5432
PSA	117.76
MR	53.9982
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.30804
PM7_Total_Energy_ev	-2425.86856
PM7_Electronic_Energy_ev	-13404.5011
PM7_Dipole_Debye	2.1428
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	198.77
PM7_COSMO_Volue_cubic_ang	203.72
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	2.6915973943840124
OPENEYE_Name	5,7-diamino-2,3-dihydrophthalazine-1,4-dione
SMILES	c1c2c(c(cc1N)N)c(=O)[nH][nH]c2=O
Canonical_SMILES	Nc1cc(N)c2c(c1)c(=O)[nH][nH]c2=O
InChI	1/C8H8N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2,(H,11,13)(H,12,14)/f/h11-12H
InChI_3D	1S/C8H8N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2,(H,11,13)(H,12,14)
AuxInfo	1/1/N:1,2,5,3,6,4,7,8,11,12,9,10,13,14/F:m/rA:22nCCCCCCCCNNNNOOHHHHHHHH/rB:;d1;s3;s1d2;s2d4;s3;s4;s7;s8s9;s5;s6;d7;d8;s1;s2;s9;s10;s11;s11;s12;s12;/rC:.8679,-1.5035,0;;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;.8679,.5078,0;2.6038,-1.5046,0;2.6012,.5067,0;3.4748,-1.0035,0;3.4735,.0022,0;-.8653,-1.5069,0;.8679,1.5078,0;2.6037,-2.5046,0;2.5985,1.5067,0;.8677,-2.0035,0;-.4337,.2487,0;3.9078,-1.2536,0;3.9064,.2523,0;-.8646,-2.0069,0;-1.2987,-1.2575,0;.4349,1.7578,0;1.3009,1.7578,0;
Duplicates	DB04169
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04169.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04169.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04169.sdf