CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04726 (5056)

Formula C₁₃H₁₂N₄O₂

MW 256.26

InChIKey KPDQZGKJTJRBGU-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 0.7868

PSA 80.64

MR 73.1187

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.40762

PM7_Total_Energy_ev -3093.89708

PM7_Electronic_Energy_ev -20334.14521

PM7_Dipole_Debye 9.33069

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -1.842

PM7_COSMO_Area_square_ang 266.7

PM7_COSMO_Volue_cubic_ang 286.92

PM7_Electron_Affinity_ev 1.842

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 7.386

PM7_Global_Hardness_ev 3.693

PM7_Global_Softness_ev 0.27078256160303277

PM7_Chemical_Potential_ev -5.535

PM7_Electronigativity_ev 5.535

PM7_Back_Donation_Energy_ev -0.92325

PM7_Electrophilicity_ev 4.147877741673436

OPENEYE_Name 7,8,10-trimethylbenzo[g]pteridine-2,4-dione

SMILES c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3n2C)C)C

Canonical_SMILES Cc1cc2nc3c(=O)[nH]c(=O)nc3n(c2cc1C)C

InChI 1/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)/f/h16H

InChI_3D 1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,6,7,8,9,10,14,15,16,17,18,19/F:m/rA:31nCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;s3;s4;;s5d7;d8s10;s9s10;s6s8s13;d9;d10;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-.0004,1.0081,0;;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;.8659,1.5075,0;.8655,-.5009,0;-2.613,-1.4992,0;-2.6146,1.512,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;-6.0811,-.5015,0;-.8752,2.0146,0;-.8741,-1.0016,0;.6162,1.9407,0;1.1157,1.0744,0;1.2991,1.7573,0;1.116,-.0681,0;.6151,-.9336,0;1.2983,-.7513,0;-2.113,-1.4997,0;-3.113,-1.4987,0;-2.6134,-1.9992,0;-5.6495,1.254,0;

Duplicates DB04726

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04726.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04726.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04726.sdf

Formula	C₁₃H₁₂N₄O₂
MW	256.26
InChIKey	KPDQZGKJTJRBGU-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	0.7868
PSA	80.64
MR	73.1187
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.40762
PM7_Total_Energy_ev	-3093.89708
PM7_Electronic_Energy_ev	-20334.14521
PM7_Dipole_Debye	9.33069
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-1.842
PM7_COSMO_Area_square_ang	266.7
PM7_COSMO_Volue_cubic_ang	286.92
PM7_Electron_Affinity_ev	1.842
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	7.386
PM7_Global_Hardness_ev	3.693
PM7_Global_Softness_ev	0.27078256160303277
PM7_Chemical_Potential_ev	-5.535
PM7_Electronigativity_ev	5.535
PM7_Back_Donation_Energy_ev	-0.92325
PM7_Electrophilicity_ev	4.147877741673436
OPENEYE_Name	7,8,10-trimethylbenzo[g]pteridine-2,4-dione
SMILES	c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3n2C)C)C
Canonical_SMILES	Cc1cc2nc3c(=O)[nH]c(=O)nc3n(c2cc1C)C
InChI	1/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)/f/h16H
InChI_3D	1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,6,7,8,9,10,14,15,16,17,18,19/F:m/rA:31nCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s7;s7;;s3;s4;;s5d7;d8s10;s9s10;s6s8s13;d9;d10;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-.0004,1.0081,0;;-1.7423,1.0075,0;-1.742,-.0006,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;.8659,1.5075,0;.8655,-.5009,0;-2.613,-1.4992,0;-2.6146,1.512,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;-6.0811,-.5015,0;-.8752,2.0146,0;-.8741,-1.0016,0;.6162,1.9407,0;1.1157,1.0744,0;1.2991,1.7573,0;1.116,-.0681,0;.6151,-.9336,0;1.2983,-.7513,0;-2.113,-1.4997,0;-3.113,-1.4987,0;-2.6134,-1.9992,0;-5.6495,1.254,0;
Duplicates	DB04726
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04726.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04726.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04726.sdf