CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02441 (2711)

Formula C₉H₁₂N₄O₂

MW 208.22

InChIKey DQHJYYALMHIEAH-MSCSSKODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 0.2821

PSA 94.4

MR 56.7221

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.78307

PM7_Total_Energy_ev -2601.97513

PM7_Electronic_Energy_ev -15033.9701

PM7_Dipole_Debye 3.54803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 237.26

PM7_COSMO_Volue_cubic_ang 240.13

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 3.091413883955003

OPENEYE_Name 2-butyl-5,6-dihydro-1~{H}-imidazo[4,5-d]pyridazine-4,7-dione

SMILES c12c(c(=O)[nH][nH]c1=O)[nH]c(n2)CCCC

Canonical_SMILES CCCCc1nc2c([nH]1)c(=O)[nH][nH]c2=O

InChI 1/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)/f/h10,12-13H

InChI_3D 1S/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)

AuxInfo 1/1/N:6,8,9,7,3,1,2,4,5,10,11,12,13,14,15/E:(6,7)(8,9)(10,11)(12,13)(14,15)/gE:(2,3)/F:6,8,9,7,3,2,1,5,4,11,10,13,12,15,14/rA:27nCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;s1;s2;;s3;s6;s7s8;s1d3;s2s3;s4;s5s12;d4;d5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;/rC:1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;.868,-.4979,0;.868,1.5137,0;7.2858,.5024,0;4.2858,.5023,0;6.2858,.5024,0;5.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;;0,1.0058,0;.8674,-1.4979,0;.868,2.5137,0;7.2858,1.0024,0;7.2858,.0024,0;7.7858,.5025,0;4.2858,1.0023,0;4.2858,.0023,0;6.2858,.0024,0;6.2858,1.0024,0;5.2858,1.0023,0;5.2858,.0023,0;2.8483,1.7923,0;-.4327,-.2506,0;-.4337,1.2545,0;

Duplicates DB02441

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02441.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02441.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02441.sdf

Formula	C₉H₁₂N₄O₂
MW	208.22
InChIKey	DQHJYYALMHIEAH-MSCSSKODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	0.2821
PSA	94.4
MR	56.7221
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.78307
PM7_Total_Energy_ev	-2601.97513
PM7_Electronic_Energy_ev	-15033.9701
PM7_Dipole_Debye	3.54803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	237.26
PM7_COSMO_Volue_cubic_ang	240.13
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	3.091413883955003
OPENEYE_Name	2-butyl-5,6-dihydro-1~{H}-imidazo[4,5-d]pyridazine-4,7-dione
SMILES	c12c(c(=O)[nH][nH]c1=O)[nH]c(n2)CCCC
Canonical_SMILES	CCCCc1nc2c([nH]1)c(=O)[nH][nH]c2=O
InChI	1/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)/f/h10,12-13H
InChI_3D	1S/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)
AuxInfo	1/1/N:6,8,9,7,3,1,2,4,5,10,11,12,13,14,15/E:(6,7)(8,9)(10,11)(12,13)(14,15)/gE:(2,3)/F:6,8,9,7,3,2,1,5,4,11,10,13,12,15,14/rA:27nCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;s1;s2;;s3;s6;s7s8;s1d3;s2s3;s4;s5s12;d4;d5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;/rC:1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;.868,-.4979,0;.868,1.5137,0;7.2858,.5024,0;4.2858,.5023,0;6.2858,.5024,0;5.2858,.5023,0;2.6938,-.3126,0;2.6938,1.3168,0;;0,1.0058,0;.8674,-1.4979,0;.868,2.5137,0;7.2858,1.0024,0;7.2858,.0024,0;7.7858,.5025,0;4.2858,1.0023,0;4.2858,.0023,0;6.2858,.0024,0;6.2858,1.0024,0;5.2858,1.0023,0;5.2858,.0023,0;2.8483,1.7923,0;-.4327,-.2506,0;-.4337,1.2545,0;
Duplicates	DB02441
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02441.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02441.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02441.sdf