CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04512 (4817)

Formula C₉H₁₄N₂O

MW 166.22

InChIKey UXFSPRAGHGMRSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.6837

PSA 35.01

MR 47.911

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.00324

PM7_Total_Energy_ev -1961.8466

PM7_Electronic_Energy_ev -11303.29843

PM7_Dipole_Debye 1.25924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 210.07

PM7_COSMO_Volue_cubic_ang 219.55

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -5.039

PM7_Electronigativity_ev 5.039

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.8250468402314195

OPENEYE_Name 2-isobutyl-3-methoxy-pyrazine

SMILES c1cnc(c(n1)CC(C)C)OC

Canonical_SMILES COc1nccnc1CC(C)C

InChI 1/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3

InChI_3D 1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3

AuxInfo 1/0/N:5,6,7,1,2,8,9,3,4,10,11,12/E:(1,2)/rA:26nCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s3;;;;s3;s5s6s8;s1d3;s2d4;s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.9667,-.1371,0;4.3308,-1.5036,0;2.6052,2.5026,0;2.6001,-.5012,0;3.4655,-1.0024,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;4.3993,-.3877,0;3.534,.1135,0;4.2173,.2956,0;4.0802,-1.9363,0;4.5814,-1.0709,0;4.7635,-1.7542,0;2.1052,2.504,0;3.1052,2.5011,0;2.6066,3.0026,0;2.3495,-.9339,0;2.8507,-.0685,0;3.2149,-1.4351,0;

Duplicates DB04512

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04512.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04512.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04512.sdf

Formula	C₉H₁₄N₂O
MW	166.22
InChIKey	UXFSPRAGHGMRSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.6837
PSA	35.01
MR	47.911
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.00324
PM7_Total_Energy_ev	-1961.8466
PM7_Electronic_Energy_ev	-11303.29843
PM7_Dipole_Debye	1.25924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	210.07
PM7_COSMO_Volue_cubic_ang	219.55
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-5.039
PM7_Electronigativity_ev	5.039
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.8250468402314195
OPENEYE_Name	2-isobutyl-3-methoxy-pyrazine
SMILES	c1cnc(c(n1)CC(C)C)OC
Canonical_SMILES	COc1nccnc1CC(C)C
InChI	1/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
InChI_3D	1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
AuxInfo	1/0/N:5,6,7,1,2,8,9,3,4,10,11,12/E:(1,2)/rA:26nCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s3;;;;s3;s5s6s8;s1d3;s2d4;s4s7;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.9667,-.1371,0;4.3308,-1.5036,0;2.6052,2.5026,0;2.6001,-.5012,0;3.4655,-1.0024,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;4.3993,-.3877,0;3.534,.1135,0;4.2173,.2956,0;4.0802,-1.9363,0;4.5814,-1.0709,0;4.7635,-1.7542,0;2.1052,2.504,0;3.1052,2.5011,0;2.6066,3.0026,0;2.3495,-.9339,0;2.8507,-.0685,0;3.2149,-1.4351,0;
Duplicates	DB04512
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04512.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04512.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04512.sdf