CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12209 (9954)

Formula C₁₂H₁₄N₄O

MW 230.27

InChIKey RSQGZEAXODVTOL-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 1.462

PSA 63.57

MR 66.5737

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.61293

PM7_Total_Energy_ev -2701.33711

PM7_Electronic_Energy_ev -18001.12919

PM7_Dipole_Debye 2.36921

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -1.15

PM7_COSMO_Area_square_ang 259.91

PM7_COSMO_Volue_cubic_ang 285.48

PM7_Electron_Affinity_ev 1.15

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 8.023

PM7_Global_Hardness_ev 4.0115

PM7_Global_Softness_ev 0.2492833104823632

PM7_Chemical_Potential_ev -5.1615

PM7_Electronigativity_ev 5.1615

PM7_Back_Donation_Energy_ev -1.002875

PM7_Electrophilicity_ev 3.3205885890564626

OPENEYE_Name 3-(1-ethylpropyl)-5-ethynyl-1~{H}-imidazo[4,5-b]pyrazin-2-one

SMILES C#Cc1cnc2c(n1)n(c(=O)[nH]2)C(CC)CC

Canonical_SMILES CCC(n1c(=O)[nH]c2c1nc(C#C)cn2)CC

InChI 1/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)/f/h15H

InChI_3D 1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)

AuxInfo 1/1/N:1,8,9,2,10,11,3,4,12,5,6,7,13,14,15,16,17/E:(2,3)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:t1;;s2d3;;s5;;;;s8;s9;s10s11;s3d5;s4d6;s5s7;s6s7s12;d7;s1;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s15;/rC:-1.7306,-2.0082,0;-.8653,-1.507,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;1.1006,-2.8874,0;4.9049,-1.6515,0;2.0517,-2.5784,0;3.9538,-1.9605,0;3.0028,-2.2695,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;-2.1633,-2.2588,0;-.4337,.2487,0;1.2551,-3.3629,0;.9461,-2.4119,0;.6251,-3.0419,0;4.7504,-1.176,0;5.0594,-2.1271,0;5.3805,-1.497,0;1.8972,-2.1029,0;2.2062,-3.054,0;4.1083,-2.436,0;3.7994,-1.485,0;3.1573,-2.745,0;2.8483,.7865,0;

Duplicates DB12209

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12209.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12209.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12209.sdf

Formula	C₁₂H₁₄N₄O
MW	230.27
InChIKey	RSQGZEAXODVTOL-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	1.462
PSA	63.57
MR	66.5737
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.61293
PM7_Total_Energy_ev	-2701.33711
PM7_Electronic_Energy_ev	-18001.12919
PM7_Dipole_Debye	2.36921
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-1.15
PM7_COSMO_Area_square_ang	259.91
PM7_COSMO_Volue_cubic_ang	285.48
PM7_Electron_Affinity_ev	1.15
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	8.023
PM7_Global_Hardness_ev	4.0115
PM7_Global_Softness_ev	0.2492833104823632
PM7_Chemical_Potential_ev	-5.1615
PM7_Electronigativity_ev	5.1615
PM7_Back_Donation_Energy_ev	-1.002875
PM7_Electrophilicity_ev	3.3205885890564626
OPENEYE_Name	3-(1-ethylpropyl)-5-ethynyl-1~{H}-imidazo[4,5-b]pyrazin-2-one
SMILES	C#Cc1cnc2c(n1)n(c(=O)[nH]2)C(CC)CC
Canonical_SMILES	CCC(n1c(=O)[nH]c2c1nc(C#C)cn2)CC
InChI	1/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)/f/h15H
InChI_3D	1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)
AuxInfo	1/1/N:1,8,9,2,10,11,3,4,12,5,6,7,13,14,15,16,17/E:(2,3)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:t1;;s2d3;;s5;;;;s8;s9;s10s11;s3d5;s4d6;s5s7;s6s7s12;d7;s1;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s15;/rC:-1.7306,-2.0082,0;-.8653,-1.507,0;;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;1.1006,-2.8874,0;4.9049,-1.6515,0;2.0517,-2.5784,0;3.9538,-1.9605,0;3.0028,-2.2695,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;4.2858,-.5035,0;-2.1633,-2.2588,0;-.4337,.2487,0;1.2551,-3.3629,0;.9461,-2.4119,0;.6251,-3.0419,0;4.7504,-1.176,0;5.0594,-2.1271,0;5.3805,-1.497,0;1.8972,-2.1029,0;2.2062,-3.054,0;4.1083,-2.436,0;3.7994,-1.485,0;3.1573,-2.745,0;2.8483,.7865,0;
Duplicates	DB12209
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12209.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12209.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12209.sdf