CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04345 (4662)

Formula C₁₂H₁₀N₄O₂

MW 242.24

InChIKey ZJTJUVIJVLLGSP-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 0.7764

PSA 91.5

MR 68.2174

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.99452

PM7_Total_Energy_ev -2944.47371

PM7_Electronic_Energy_ev -18337.71863

PM7_Dipole_Debye 6.24154

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -2.023

PM7_COSMO_Area_square_ang 251

PM7_COSMO_Volue_cubic_ang 265.17

PM7_Electron_Affinity_ev 2.023

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -5.7895

PM7_Electronigativity_ev 5.7895

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 4.44953010088942

OPENEYE_Name 7,8-dimethyl-1~{H}-benzo[g]pteridine-2,4-dione

SMILES c1c(c(cc2c1nc3c(n2)[nH]c(=O)[nH]c3=O)C)C

Canonical_SMILES Cc1cc2nc3c(nc2cc1C)[nH]c(=O)[nH]c3=O

InChI 1/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/f/h15-16H

InChI_3D 1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,18/F:m/rA:28nCCCCCCCCCCCCNNNNOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;s3;s4;s5d7;s6d8;s8s10;s9s10;d9;d10;s1;s2;s11;s11;s11;s12;s12;s12;s15;s16;/rC:.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;-.8675,1.5031,0;-.8653,-.5012,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3398,2.5149,0;6.0813,-.5006,0;.8679,2.0134,0;.8677,-.9978,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1162,1.0694,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;4.3417,-1.0013,0;5.6486,1.2581,0;

Duplicates DB04345

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04345.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04345.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04345.sdf

Formula	C₁₂H₁₀N₄O₂
MW	242.24
InChIKey	ZJTJUVIJVLLGSP-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	0.7764
PSA	91.5
MR	68.2174
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.99452
PM7_Total_Energy_ev	-2944.47371
PM7_Electronic_Energy_ev	-18337.71863
PM7_Dipole_Debye	6.24154
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-2.023
PM7_COSMO_Area_square_ang	251
PM7_COSMO_Volue_cubic_ang	265.17
PM7_Electron_Affinity_ev	2.023
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-5.7895
PM7_Electronigativity_ev	5.7895
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	4.44953010088942
OPENEYE_Name	7,8-dimethyl-1~{H}-benzo[g]pteridine-2,4-dione
SMILES	c1c(c(cc2c1nc3c(n2)[nH]c(=O)[nH]c3=O)C)C
Canonical_SMILES	Cc1cc2nc3c(nc2cc1C)[nH]c(=O)[nH]c3=O
InChI	1/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/f/h15-16H
InChI_3D	1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,18/F:m/rA:28nCCCCCCCCCCCCNNNNOOHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;s3;s4;s5d7;s6d8;s8s10;s9s10;d9;d10;s1;s2;s11;s11;s11;s12;s12;s12;s15;s16;/rC:.8679,1.5134,0;.8679,-.4978,0;0,1.0056,0;;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0003,0;4.3415,1.5149,0;5.2158,.0003,0;-.8675,1.5031,0;-.8653,-.5012,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3422,-.5013,0;5.2154,1.0084,0;4.3398,2.5149,0;6.0813,-.5006,0;.8679,2.0134,0;.8677,-.9978,0;-.6187,1.9368,0;-1.3012,1.7518,0;-1.1162,1.0694,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;4.3417,-1.0013,0;5.6486,1.2581,0;
Duplicates	DB04345
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04345.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04345.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04345.sdf